vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 08:09:21 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.438- 51 1.63 6 2.36 27 2.37 18 2.39 6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.350 0.656 0.519- 76 1.52 43 1.65 78 1.67 74 1.70 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39 17 0.101 0.542 0.821- 48 1.60 16 2.37 36 2.39 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.539 0.435- 43 1.63 6 2.36 27 2.36 38 2.37 27 0.606 0.540 0.311- 52 1.67 26 2.36 5 2.37 30 2.38 28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.38 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.351 0.537 0.952- 47 1.67 28 2.35 37 2.37 17 2.39 37 0.599 0.540 0.821- 56 1.64 36 2.37 40 2.38 16 2.39 38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.598 0.661 0.741- 77 1.59 75 1.60 56 1.64 74 1.68 43 0.338 0.591 0.525- 26 1.63 11 1.65 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.67 48 0.109 0.600 0.762- 63 0.83 17 1.60 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.859 0.593 0.529- 66 0.98 5 1.63 52 0.616 0.590 0.209- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.594 0.596 0.743- 37 1.64 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.064 0.625 0.723- 48 0.83 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.528- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.450 0.740 0.644- 74 0.463 0.686 0.634- 42 1.68 11 1.70 75 0.799 0.677 0.722- 42 1.60 76 0.333 0.681 0.392- 11 1.52 77 0.551 0.681 0.876- 42 1.59 78 0.144 0.667 0.563- 11 1.67 79 0.430 0.792 0.665- 80 0.558 0.727 0.511- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848691760 0.307382850 0.062825110 0.849213060 0.385211550 0.444420260 0.098564060 0.307228240 0.192774520 0.098927790 0.383277980 0.317851780 0.857147150 0.542012330 0.437523710 0.103161140 0.537430460 0.306363410 0.847903650 0.458575400 0.066004920 0.845050590 0.229501010 0.442128790 0.099133110 0.458400680 0.192449690 0.094936430 0.228789100 0.313935490 0.349521480 0.655948150 0.518818580 0.848992940 0.307860530 0.564650540 0.849301690 0.383952450 0.938920320 0.098787530 0.308598430 0.694053280 0.099863490 0.386931080 0.812640880 0.851461890 0.537179950 0.950101400 0.101356500 0.541948010 0.821047280 0.850697140 0.464199020 0.561476140 0.845035610 0.228749330 0.942646140 0.100147660 0.465340370 0.691569800 0.095134410 0.229757650 0.814991280 0.348624220 0.307379870 0.062921200 0.349444880 0.384695630 0.443859960 0.598731960 0.307462770 0.192680840 0.599652860 0.383586760 0.317765520 0.352136270 0.539477490 0.434896310 0.605698520 0.540376630 0.310823810 0.351699250 0.458392870 0.067427880 0.344909420 0.229243190 0.442055930 0.600925210 0.460030390 0.196763590 0.595008600 0.228997190 0.313923690 0.348426750 0.307529180 0.564544620 0.350074350 0.384013470 0.939332990 0.598640360 0.308119240 0.693398220 0.599652290 0.386094320 0.812214930 0.351103960 0.536868610 0.952004790 0.599064540 0.540355830 0.821209590 0.350317910 0.463146520 0.562001530 0.345071090 0.228756940 0.942772550 0.600597880 0.464342160 0.691416800 0.595007080 0.229507510 0.814888470 0.597970010 0.660566680 0.740832960 0.338407060 0.590752560 0.525209320 0.112413260 0.589590790 0.210506500 0.334055020 0.177867230 0.540901140 0.083869440 0.177086100 0.216011370 0.362065810 0.589143640 0.046346710 0.108813210 0.599663400 0.762007250 0.334016330 0.177196740 0.041073330 0.084221920 0.179012400 0.714406820 0.858947050 0.593324480 0.528819470 0.616213760 0.589902880 0.208679020 0.833929660 0.178235580 0.541275320 0.584206800 0.177326330 0.215888380 0.862018570 0.589707990 0.043937640 0.593588840 0.595645680 0.742837220 0.834138660 0.177198740 0.040979580 0.584010370 0.178644300 0.714655720 0.012479390 0.593789520 0.150531420 0.933142080 0.174963310 0.601475910 0.182832990 0.173560240 0.155845790 0.262301630 0.593706640 0.106685850 0.064295670 0.624509970 0.722801300 0.933033300 0.173705430 0.101243680 0.183623070 0.175398360 0.654455860 0.946868220 0.621169300 0.528251960 0.514042820 0.594361550 0.150726780 0.433096270 0.174561710 0.601190570 0.683132710 0.173793820 0.155674790 0.762646600 0.593706380 0.105292330 0.433038250 0.173708600 0.101220820 0.683316630 0.175229200 0.654554310 0.449916220 0.739730020 0.643552960 0.463089770 0.686054240 0.633521090 0.798566290 0.676528320 0.721586690 0.332919850 0.681392790 0.392467350 0.550826940 0.680584120 0.876287150 0.143696000 0.666600090 0.562517800 0.429978820 0.792437300 0.664817610 0.558496890 0.727426780 0.511085030 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84869176 0.30738285 0.06282511 0.84921306 0.38521155 0.44442026 0.09856406 0.30722824 0.19277452 0.09892779 0.38327798 0.31785178 0.85714715 0.54201233 0.43752371 0.10316114 0.53743046 0.30636341 0.84790365 0.45857540 0.06600492 0.84505059 0.22950101 0.44212879 0.09913311 0.45840068 0.19244969 0.09493643 0.22878910 0.31393549 0.34952148 0.65594815 0.51881858 0.84899294 0.30786053 0.56465054 0.84930169 0.38395245 0.93892032 0.09878753 0.30859843 0.69405328 0.09986349 0.38693108 0.81264088 0.85146189 0.53717995 0.95010140 0.10135650 0.54194801 0.82104728 0.85069714 0.46419902 0.56147614 0.84503561 0.22874933 0.94264614 0.10014766 0.46534037 0.69156980 0.09513441 0.22975765 0.81499128 0.34862422 0.30737987 0.06292120 0.34944488 0.38469563 0.44385996 0.59873196 0.30746277 0.19268084 0.59965286 0.38358676 0.31776552 0.35213627 0.53947749 0.43489631 0.60569852 0.54037663 0.31082381 0.35169925 0.45839287 0.06742788 0.34490942 0.22924319 0.44205593 0.60092521 0.46003039 0.19676359 0.59500860 0.22899719 0.31392369 0.34842675 0.30752918 0.56454462 0.35007435 0.38401347 0.93933299 0.59864036 0.30811924 0.69339822 0.59965229 0.38609432 0.81221493 0.35110396 0.53686861 0.95200479 0.59906454 0.54035583 0.82120959 0.35031791 0.46314652 0.56200153 0.34507109 0.22875694 0.94277255 0.60059788 0.46434216 0.69141680 0.59500708 0.22950751 0.81488847 0.59797001 0.66056668 0.74083296 0.33840706 0.59075256 0.52520932 0.11241326 0.58959079 0.21050650 0.33405502 0.17786723 0.54090114 0.08386944 0.17708610 0.21601137 0.36206581 0.58914364 0.04634671 0.10881321 0.59966340 0.76200725 0.33401633 0.17719674 0.04107333 0.08422192 0.17901240 0.71440682 0.85894705 0.59332448 0.52881947 0.61621376 0.58990288 0.20867902 0.83392966 0.17823558 0.54127532 0.58420680 0.17732633 0.21588838 0.86201857 0.58970799 0.04393764 0.59358884 0.59564568 0.74283722 0.83413866 0.17719874 0.04097958 0.58401037 0.17864430 0.71465572 0.01247939 0.59378952 0.15053142 0.93314208 0.17496331 0.60147591 0.18283299 0.17356024 0.15584579 0.26230163 0.59370664 0.10668585 0.06429567 0.62450997 0.72280130 0.93303330 0.17370543 0.10124368 0.18362307 0.17539836 0.65445586 0.94686822 0.62116930 0.52825196 0.51404282 0.59436155 0.15072678 0.43309627 0.17456171 0.60119057 0.68313271 0.17379382 0.15567479 0.76264660 0.59370638 0.10529233 0.43303825 0.17370860 0.10122082 0.68331663 0.17522920 0.65455431 0.44991622 0.73973002 0.64355296 0.46308977 0.68605424 0.63352109 0.79856629 0.67652832 0.72158669 0.33291985 0.68139279 0.39246735 0.55082694 0.68058412 0.87628715 0.14369600 0.66660009 0.56251780 0.42997882 0.79243730 0.66481761 0.55849689 0.72742678 0.51108503 position of ions in cartesian coordinates (Angst): 6.50360983 7.78483954 0.68085205 6.50760460 9.75594476 4.81629791 0.75530625 7.78092385 2.08914759 0.75809355 9.70697478 3.44464238 6.56840433 13.72711267 4.74155820 0.79053413 13.61107132 3.32013993 6.49757046 11.61397230 0.71531248 6.47570718 5.81238848 4.79146465 0.75966694 11.60954730 2.08562733 0.72750736 5.79435850 3.40220053 2.67841805 16.61267404 5.62257184 6.50591780 7.79693735 6.11926471 6.50828378 9.72405654 10.17532363 0.75701872 7.81562556 7.52163585 0.76526391 9.79949392 8.80680050 6.52483761 13.60472685 10.29649590 0.77670500 13.72548369 8.89790285 6.51897725 11.75639722 6.08486291 6.47559238 5.79335128 10.21570131 0.76744153 11.78530328 7.49472173 0.72902450 5.81888820 8.83227240 2.67154226 7.78476406 0.68189340 2.67783106 9.74287846 4.81022579 4.58814288 7.78686361 2.08813236 4.59519983 9.71479500 3.44370756 2.69845545 13.66291481 4.71308438 4.64152833 13.68568661 3.36847844 2.69510652 11.60934950 0.73073347 2.64307538 5.80585888 4.79067505 4.60494998 11.65082166 2.13237818 4.55961040 5.79962863 3.40207265 2.67002903 7.78854552 6.11811683 2.68265475 9.72560194 10.17979584 4.58744094 7.80348950 7.51453679 4.59519546 9.77830197 8.80218437 2.69054476 13.59684179 10.31712343 4.59069148 13.68515982 8.89966184 2.68452118 11.72974139 6.09055670 2.64431427 5.79354401 10.21707125 4.60244161 11.76002241 7.49306363 4.55959875 5.81255310 8.83115822 4.58230398 16.72964385 8.02859940 2.59324714 14.96151749 5.69182996 0.86143405 14.93209427 2.28131367 2.55989702 4.50470104 5.86188629 0.64269991 4.48491799 2.34097138 2.77454651 14.92076966 0.50227135 0.83384651 15.18719520 8.25807069 2.55960054 4.48772008 0.44512236 0.64540100 4.53370384 7.74221245 6.58219714 15.02665445 5.73095409 4.72210766 14.93999832 2.26150880 6.39048638 4.51402995 5.86594137 4.47683513 4.49100210 2.33963851 6.60573450 14.93506250 0.47616363 4.54873064 15.08544162 8.05032009 6.39208797 4.48777073 0.44410636 4.47532987 4.52438127 7.74490985 0.09563081 15.03843214 1.63134814 7.15076107 4.43115578 6.51835082 1.40106749 4.39562135 1.68894135 2.01004362 15.03633311 1.15618229 0.49270415 15.81646440 7.83318562 7.14992748 4.39929846 1.09720408 1.40712195 4.44217395 7.09250831 7.25594586 15.73185793 5.72480384 3.93916153 15.05291949 1.63346530 3.31886003 4.42098478 6.51525852 5.23491427 4.40153704 1.68708817 5.84423716 15.03632652 1.14108036 3.31841541 4.39937875 1.09695634 5.23632367 4.43788977 7.09357524 3.44775299 18.73455043 6.97435075 3.54870322 17.37514689 6.86563277 6.11949334 17.13389154 7.82002257 2.55119810 17.25709008 4.25327071 4.22104192 17.23660954 9.49655168 1.10115682 16.88244720 6.09615165 3.29497070 20.06942555 7.20480129 4.27981752 18.42295612 5.53876135 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2099397E+04 (-0.1161463E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37212.73672213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29733533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02415057 eigenvalues EBANDS = -541.22556246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.39729038 eV energy without entropy = 2099.37313981 energy(sigma->0) = 2099.38924019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237098E+04 (-0.2146357E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37212.73672213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29733533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01482064 eigenvalues EBANDS = -2778.31446881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.70094590 eV energy without entropy = -137.71576654 energy(sigma->0) = -137.70588611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3249321E+03 (-0.3203174E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37212.73672213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29733533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02705354 eigenvalues EBANDS = -3103.20474418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.63309546 eV energy without entropy = -462.60604192 energy(sigma->0) = -462.62407761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1285914E+02 (-0.1280278E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37212.73672213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29733533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02621256 eigenvalues EBANDS = -3116.06472490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.49223519 eV energy without entropy = -475.46602263 energy(sigma->0) = -475.48349767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4955430E+00 (-0.4952605E+00) number of electron 325.9999727 magnetization augmentation part 12.3435324 magnetization Broyden mixing: rms(total) = 0.43497E+01 rms(broyden)= 0.43466E+01 rms(prec ) = 0.45447E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37212.73672213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29733533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02619700 eigenvalues EBANDS = -3116.56028348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98777822 eV energy without entropy = -475.96158122 energy(sigma->0) = -475.97904589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.3029178E+02 (-0.1496210E+02) number of electron 325.9999760 magnetization augmentation part 9.1320707 magnetization Broyden mixing: rms(total) = 0.29165E+01 rms(broyden)= 0.29138E+01 rms(prec ) = 0.30035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8299 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37613.27442082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.27327820 PAW double counting = 20017.07648046 -19348.54882257 entropy T*S EENTRO = -0.06306261 eigenvalues EBANDS = -2705.99206244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69599939 eV energy without entropy = -445.63293678 energy(sigma->0) = -445.67497852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1027116E+01 (-0.5174990E+01) number of electron 325.9999762 magnetization augmentation part 9.3464552 magnetization Broyden mixing: rms(total) = 0.15643E+01 rms(broyden)= 0.15617E+01 rms(prec ) = 0.16523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 1.2213 0.6362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37643.17330286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.60908554 PAW double counting = 26362.91664551 -25693.57211879 entropy T*S EENTRO = -0.02020204 eigenvalues EBANDS = -2678.26160124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66888350 eV energy without entropy = -444.64868145 energy(sigma->0) = -444.66214948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.1199567E+01 (-0.6590688E+00) number of electron 325.9999759 magnetization augmentation part 8.9856861 magnetization Broyden mixing: rms(total) = 0.98042E+00 rms(broyden)= 0.97668E+00 rms(prec ) = 0.10318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 1.3856 1.1736 0.4893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37663.70124083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.33118358 PAW double counting = 30767.03149247 -30098.17115491 entropy T*S EENTRO = 0.02259409 eigenvalues EBANDS = -2659.81480119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.46931642 eV energy without entropy = -443.49191051 energy(sigma->0) = -443.47684778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.9677248E+00 (-0.6113492E+00) number of electron 325.9999755 magnetization augmentation part 8.9197417 magnetization Broyden mixing: rms(total) = 0.11332E+01 rms(broyden)= 0.11279E+01 rms(prec ) = 0.12218E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8591 1.4871 1.1587 0.4979 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37672.88886227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94654931 PAW double counting = 33333.84184773 -32664.86015317 entropy T*S EENTRO = -0.10349547 eigenvalues EBANDS = -2651.27008809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.50159159 eV energy without entropy = -442.39809612 energy(sigma->0) = -442.46709310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1333086E+00 (-0.1719225E+01) number of electron 325.9999756 magnetization augmentation part 9.1756846 magnetization Broyden mixing: rms(total) = 0.76234E+00 rms(broyden)= 0.75501E+00 rms(prec ) = 0.80570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 1.8331 0.9290 0.9290 0.5899 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37682.86090087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07712031 PAW double counting = 33698.14564043 -33028.91827538 entropy T*S EENTRO = 0.01051741 eigenvalues EBANDS = -2641.92161243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.63490014 eV energy without entropy = -442.64541755 energy(sigma->0) = -442.63840595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.1932096E+00 (-0.5585925E+00) number of electron 325.9999759 magnetization augmentation part 9.5265165 magnetization Broyden mixing: rms(total) = 0.56745E+00 rms(broyden)= 0.56209E+00 rms(prec ) = 0.63549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 2.2596 0.8893 0.8893 0.6180 0.6180 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.48098458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34603990 PAW double counting = 34550.11379145 -33880.79164178 entropy T*S EENTRO = -0.04524609 eigenvalues EBANDS = -2624.41625982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.44169054 eV energy without entropy = -442.39644445 energy(sigma->0) = -442.42660851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.8728719E-01 (-0.5812226E+00) number of electron 325.9999757 magnetization augmentation part 9.1204275 magnetization Broyden mixing: rms(total) = 0.55131E+00 rms(broyden)= 0.54717E+00 rms(prec ) = 0.60051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 2.3754 1.3541 0.8769 0.8769 0.5342 0.5342 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37710.68528211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83966234 PAW double counting = 35455.17479298 -34786.11523465 entropy T*S EENTRO = 0.01781125 eigenvalues EBANDS = -2616.59333792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.52897773 eV energy without entropy = -442.54678898 energy(sigma->0) = -442.53491481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3718819E+00 (-0.1324550E+00) number of electron 325.9999759 magnetization augmentation part 9.2493078 magnetization Broyden mixing: rms(total) = 0.16352E+00 rms(broyden)= 0.16132E+00 rms(prec ) = 0.17868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 2.3145 1.7336 0.8754 0.6630 0.6630 0.5758 0.5758 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37716.46530549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10324359 PAW double counting = 35382.65142371 -34713.44229364 entropy T*S EENTRO = -0.03504118 eigenvalues EBANDS = -2610.80173320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.15709581 eV energy without entropy = -442.12205463 energy(sigma->0) = -442.14541542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1747920E-01 (-0.1479080E-01) number of electron 325.9999759 magnetization augmentation part 9.2939367 magnetization Broyden mixing: rms(total) = 0.17526E+00 rms(broyden)= 0.17468E+00 rms(prec ) = 0.20029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 2.3613 1.7596 0.7403 0.7403 0.7514 0.7514 0.4871 0.4871 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37715.29496580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06640436 PAW double counting = 35270.36983234 -34601.09889181 entropy T*S EENTRO = -0.04984720 eigenvalues EBANDS = -2611.99971729 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.17457501 eV energy without entropy = -442.12472782 energy(sigma->0) = -442.15795928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2807514E-01 (-0.8467453E-02) number of electron 325.9999759 magnetization augmentation part 9.2259051 magnetization Broyden mixing: rms(total) = 0.14590E+00 rms(broyden)= 0.14525E+00 rms(prec ) = 0.15911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 2.3643 1.6519 0.8867 0.8867 0.9226 0.5045 0.5045 0.6326 0.5376 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37713.65692877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12664798 PAW double counting = 35256.16795954 -34586.89614008 entropy T*S EENTRO = -0.01955619 eigenvalues EBANDS = -2613.70109275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.14649987 eV energy without entropy = -442.12694369 energy(sigma->0) = -442.13998114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1888182E-01 (-0.1064669E-02) number of electron 325.9999760 magnetization augmentation part 9.2351324 magnetization Broyden mixing: rms(total) = 0.15914E+00 rms(broyden)= 0.15906E+00 rms(prec ) = 0.17470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 2.3562 1.6195 1.0087 1.0087 0.8690 0.7444 0.6194 0.6194 0.2066 0.4785 0.4785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.18768972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13054753 PAW double counting = 35225.52767584 -34556.24074524 entropy T*S EENTRO = -0.00021795 eigenvalues EBANDS = -2615.18979889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.12761805 eV energy without entropy = -442.12740010 energy(sigma->0) = -442.12754540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2379922E-01 (-0.5548197E-03) number of electron 325.9999760 magnetization augmentation part 9.2389596 magnetization Broyden mixing: rms(total) = 0.17940E+00 rms(broyden)= 0.17931E+00 rms(prec ) = 0.19749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 2.3497 1.5739 1.0764 1.0764 0.9008 0.7299 0.6252 0.6252 0.4813 0.4813 0.2066 0.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37711.01882683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14111173 PAW double counting = 35207.99444876 -34538.70009373 entropy T*S EENTRO = 0.02284228 eigenvalues EBANDS = -2616.37591143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10381883 eV energy without entropy = -442.12666111 energy(sigma->0) = -442.11143292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4007865E-02 (-0.9491756E-04) number of electron 325.9999760 magnetization augmentation part 9.2336503 magnetization Broyden mixing: rms(total) = 0.17853E+00 rms(broyden)= 0.17852E+00 rms(prec ) = 0.19626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 2.2892 2.2892 1.2798 1.2471 1.2471 0.9048 0.9048 0.6649 0.6649 0.2066 0.4958 0.4958 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37710.70712423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14062229 PAW double counting = 35198.06700538 -34528.76808465 entropy T*S EENTRO = 0.02316626 eigenvalues EBANDS = -2616.68800641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09981097 eV energy without entropy = -442.12297723 energy(sigma->0) = -442.10753305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.4781069E-01 (-0.2607810E-02) number of electron 325.9999759 magnetization augmentation part 9.2725021 magnetization Broyden mixing: rms(total) = 0.12412E+00 rms(broyden)= 0.12335E+00 rms(prec ) = 0.14149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 2.5429 2.5429 1.6474 0.9971 0.9971 1.0071 0.9550 0.9550 0.2066 0.6326 0.6326 0.5000 0.5000 0.5045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.85997720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10654506 PAW double counting = 35082.61566792 -34413.26049706 entropy T*S EENTRO = -0.03667831 eigenvalues EBANDS = -2614.54529245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.14762166 eV energy without entropy = -442.11094335 energy(sigma->0) = -442.13539556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3848243E-01 (-0.2796835E-02) number of electron 325.9999759 magnetization augmentation part 9.2563588 magnetization Broyden mixing: rms(total) = 0.15017E+00 rms(broyden)= 0.15010E+00 rms(prec ) = 0.16515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 2.5288 2.5288 1.8816 0.9118 0.9118 0.9580 0.9580 0.8463 0.2066 0.6520 0.6520 0.4973 0.4973 0.6812 0.4956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37715.09093667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12349964 PAW double counting = 35063.16628631 -34393.81252662 entropy T*S EENTRO = -0.03554072 eigenvalues EBANDS = -2612.36949641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.18610409 eV energy without entropy = -442.15056337 energy(sigma->0) = -442.17425718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3304351E-01 (-0.1085068E-02) number of electron 325.9999759 magnetization augmentation part 9.2568740 magnetization Broyden mixing: rms(total) = 0.17754E+00 rms(broyden)= 0.17752E+00 rms(prec ) = 0.19420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 2.1176 2.5363 2.5363 0.9959 0.9959 0.8375 0.8375 0.8255 0.6753 0.6753 0.2066 0.5935 0.5935 0.5023 0.5023 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37717.71451447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13395794 PAW double counting = 35077.94703743 -34408.60636226 entropy T*S EENTRO = -0.03445923 eigenvalues EBANDS = -2609.77741741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.21914760 eV energy without entropy = -442.18468837 energy(sigma->0) = -442.20766119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5155896E-01 (-0.1628633E-02) number of electron 325.9999758 magnetization augmentation part 9.2550984 magnetization Broyden mixing: rms(total) = 0.21604E+00 rms(broyden)= 0.21602E+00 rms(prec ) = 0.23511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 1.8004 2.5313 2.5313 0.6293 0.9792 0.9792 1.0191 1.0191 0.7886 0.7886 0.8073 0.2066 0.6361 0.6361 0.4994 0.4994 0.5000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37721.16967601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14276979 PAW double counting = 35087.77807931 -34418.44827201 entropy T*S EENTRO = -0.03226702 eigenvalues EBANDS = -2606.37395101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.27070657 eV energy without entropy = -442.23843954 energy(sigma->0) = -442.25995089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1010053E-01 (-0.2308988E-03) number of electron 325.9999758 magnetization augmentation part 9.2553843 magnetization Broyden mixing: rms(total) = 0.21434E+00 rms(broyden)= 0.21434E+00 rms(prec ) = 0.23310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 2.5522 2.5522 1.3387 1.3387 0.9476 0.9476 0.8163 0.8163 0.9851 0.9851 0.8685 0.6275 0.6275 0.4993 0.4993 0.2066 0.4952 0.3438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37720.58146074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14630668 PAW double counting = 35089.59332391 -34420.26346840 entropy T*S EENTRO = -0.03192472 eigenvalues EBANDS = -2606.95599316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.26060604 eV energy without entropy = -442.22868132 energy(sigma->0) = -442.24996447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.2109502E-01 (-0.3027686E-03) number of electron 325.9999758 magnetization augmentation part 9.2568656 magnetization Broyden mixing: rms(total) = 0.19731E+00 rms(broyden)= 0.19731E+00 rms(prec ) = 0.21505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 1.6701 1.6701 2.5960 2.4545 1.2055 1.2055 0.9013 0.9013 1.0033 1.0033 0.2066 0.7610 0.7610 0.6563 0.6563 0.4989 0.4989 0.5664 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37719.37752028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14870614 PAW double counting = 35090.64267716 -34421.31099177 entropy T*S EENTRO = -0.03321245 eigenvalues EBANDS = -2608.14178019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.23951101 eV energy without entropy = -442.20629857 energy(sigma->0) = -442.22844020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.7763603E-02 (-0.2621852E-03) number of electron 325.9999759 magnetization augmentation part 9.2554855 magnetization Broyden mixing: rms(total) = 0.18649E+00 rms(broyden)= 0.18649E+00 rms(prec ) = 0.20380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 2.7681 1.8628 1.8628 2.2459 1.4540 1.4540 1.1984 1.1984 0.9637 0.9637 0.8372 0.8372 0.2066 0.4991 0.4991 0.7117 0.6452 0.6452 0.5408 0.4738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37719.19911232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17734871 PAW double counting = 35143.01363265 -34473.69995247 entropy T*S EENTRO = -0.03377119 eigenvalues EBANDS = -2608.32250318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.23174741 eV energy without entropy = -442.19797622 energy(sigma->0) = -442.22049035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) : 0.8596733E-01 (-0.7439362E-02) number of electron 325.9999760 magnetization augmentation part 9.2369591 magnetization Broyden mixing: rms(total) = 0.15192E+00 rms(broyden)= 0.15181E+00 rms(prec ) = 0.16524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 2.7600 1.8691 1.8691 2.2051 1.3904 1.3904 1.2219 1.2219 1.0019 1.0019 0.8456 0.8456 0.7260 0.6469 0.6469 0.4991 0.4991 0.2066 0.5235 0.4655 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.32793186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23400613 PAW double counting = 35226.76336097 -34557.47091167 entropy T*S EENTRO = -0.01300764 eigenvalues EBANDS = -2615.16390639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.14578008 eV energy without entropy = -442.13277244 energy(sigma->0) = -442.14144420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1712227E-01 (-0.1617660E-02) number of electron 325.9999760 magnetization augmentation part 9.2313136 magnetization Broyden mixing: rms(total) = 0.16315E+00 rms(broyden)= 0.16310E+00 rms(prec ) = 0.17726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 2.7549 1.8698 1.8698 2.2025 1.3610 1.3610 1.2185 1.2185 1.0081 1.0081 0.8437 0.8437 0.7243 0.6473 0.6473 0.4991 0.4991 0.2066 0.5249 0.4666 0.1464 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37710.73639690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23812226 PAW double counting = 35230.71217532 -34561.41880104 entropy T*S EENTRO = 0.00331388 eigenvalues EBANDS = -2616.75968172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.12865781 eV energy without entropy = -442.13197169 energy(sigma->0) = -442.12976244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.3016131E-02 (-0.1549031E-03) number of electron 325.9999760 magnetization augmentation part 9.2289938 magnetization Broyden mixing: rms(total) = 0.16059E+00 rms(broyden)= 0.16059E+00 rms(prec ) = 0.17431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 2.7797 1.8264 1.8264 2.2419 1.4366 1.4366 0.6934 1.2247 1.2247 1.0237 1.0237 0.8632 0.8632 0.2066 0.7285 0.6446 0.6446 0.5372 0.4737 0.4992 0.4992 0.5132 0.5132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37711.08921897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26079324 PAW double counting = 35267.74927421 -34598.46952630 entropy T*S EENTRO = 0.00269601 eigenvalues EBANDS = -2616.41227025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.12564168 eV energy without entropy = -442.12833769 energy(sigma->0) = -442.12654035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.4002130E-02 (-0.9682822E-04) number of electron 325.9999760 magnetization augmentation part 9.2301485 magnetization Broyden mixing: rms(total) = 0.15585E+00 rms(broyden)= 0.15584E+00 rms(prec ) = 0.16931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 2.7793 1.8385 1.8385 2.2329 1.4272 1.4272 1.2261 1.2261 1.0232 1.0232 0.5550 0.8617 0.8617 0.2066 0.7259 0.6449 0.6449 0.4991 0.4991 0.5166 0.5166 0.5378 0.4737 0.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37711.87436481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26716228 PAW double counting = 35284.27790672 -34615.00214608 entropy T*S EENTRO = -0.00274703 eigenvalues EBANDS = -2615.62806528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.12964381 eV energy without entropy = -442.12689678 energy(sigma->0) = -442.12872813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8359782E-02 (-0.1628840E-03) number of electron 325.9999760 magnetization augmentation part 9.2283173 magnetization Broyden mixing: rms(total) = 0.14931E+00 rms(broyden)= 0.14930E+00 rms(prec ) = 0.16210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0552 2.8083 1.6904 1.6904 2.3829 1.4950 1.2891 1.2891 1.2216 1.2216 0.9863 0.9863 0.9299 0.9299 0.9961 0.9961 0.2066 0.4990 0.4990 0.6530 0.6530 0.7623 0.7032 0.4816 0.5049 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.84006879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27359466 PAW double counting = 35295.14346406 -34625.87284254 entropy T*S EENTRO = -0.01118938 eigenvalues EBANDS = -2614.66357198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.13800359 eV energy without entropy = -442.12681421 energy(sigma->0) = -442.13427380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.6514151E-02 (-0.4359117E-03) number of electron 325.9999760 magnetization augmentation part 9.2354636 magnetization Broyden mixing: rms(total) = 0.15159E+00 rms(broyden)= 0.15157E+00 rms(prec ) = 0.16478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 3.4917 3.0910 2.4814 1.8617 1.8617 1.4668 1.4668 1.2505 1.2505 1.1503 1.1503 0.9340 0.9340 0.8133 0.8133 0.7994 0.7994 0.2066 0.6666 0.6666 0.4990 0.4990 0.6672 0.5052 0.4736 0.4736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.40839827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27843826 PAW double counting = 35287.42685118 -34618.15542672 entropy T*S EENTRO = -0.00356094 eigenvalues EBANDS = -2615.10200334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.13148944 eV energy without entropy = -442.12792850 energy(sigma->0) = -442.13030246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1272001E+00 (-0.1805982E-01) number of electron 325.9999760 magnetization augmentation part 9.2452276 magnetization Broyden mixing: rms(total) = 0.20527E+00 rms(broyden)= 0.20514E+00 rms(prec ) = 0.22259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 3.2192 3.1308 2.4834 1.8307 1.8307 1.4776 1.4776 1.1668 1.1668 1.2487 1.2487 0.9337 0.9337 0.7968 0.7968 0.8220 0.8220 0.2066 0.6651 0.6651 0.4990 0.4990 0.6694 0.5035 0.4749 0.4749 0.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37728.46739151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39833916 PAW double counting = 35432.57789677 -34763.38568897 entropy T*S EENTRO = -0.03841897 eigenvalues EBANDS = -2599.17603644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.25868957 eV energy without entropy = -442.22027060 energy(sigma->0) = -442.24588325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1816537E-01 (-0.1154319E-02) number of electron 325.9999760 magnetization augmentation part 9.2456355 magnetization Broyden mixing: rms(total) = 0.21141E+00 rms(broyden)= 0.21140E+00 rms(prec ) = 0.22936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.6014 3.1148 2.4421 1.5079 1.5079 1.7357 1.7357 1.2153 1.2153 1.2818 0.5594 1.2062 0.9693 0.9693 0.7716 0.7716 0.8433 0.8433 0.2066 0.6613 0.6613 0.4990 0.4990 0.6609 0.4971 0.4798 0.4798 0.0850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37729.18576741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39853433 PAW double counting = 35439.00783376 -34769.81946556 entropy T*S EENTRO = -0.03830215 eigenvalues EBANDS = -2598.47229829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.27685494 eV energy without entropy = -442.23855280 energy(sigma->0) = -442.26408756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.4596556E-01 (-0.9388366E-03) number of electron 325.9999760 magnetization augmentation part 9.2411750 magnetization Broyden mixing: rms(total) = 0.18568E+00 rms(broyden)= 0.18568E+00 rms(prec ) = 0.20146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1118 3.4345 2.3137 2.3137 2.5123 1.3105 1.3105 1.5742 1.5742 1.3634 1.3634 1.3886 1.3886 0.9166 0.9166 0.7204 0.7204 0.8259 0.8259 0.2066 0.6567 0.6567 0.4990 0.4990 0.7104 0.6560 0.4935 0.4808 0.4808 0.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37724.68682606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38213083 PAW double counting = 35415.33714903 -34746.13603891 entropy T*S EENTRO = -0.03757050 eigenvalues EBANDS = -2602.92234414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.23088938 eV energy without entropy = -442.19331887 energy(sigma->0) = -442.21836588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1053903E+00 (-0.1243423E-01) number of electron 325.9999761 magnetization augmentation part 9.2258741 magnetization Broyden mixing: rms(total) = 0.14865E+00 rms(broyden)= 0.14822E+00 rms(prec ) = 0.15657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 3.4690 2.3008 2.3008 2.5202 1.3079 1.3079 1.5644 1.5644 1.3660 1.3660 1.3884 1.3884 0.9158 0.9158 0.7176 0.7176 0.8226 0.8226 0.2066 0.6570 0.6570 0.4990 0.4990 0.7105 0.6623 0.4929 0.4810 0.4810 0.0427 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.12046309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33581086 PAW double counting = 35344.69610890 -34675.46079368 entropy T*S EENTRO = 0.00505131 eigenvalues EBANDS = -2615.41382382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.12549912 eV energy without entropy = -442.13055043 energy(sigma->0) = -442.12718289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.8515962E-02 (-0.1135840E-02) number of electron 325.9999761 magnetization augmentation part 9.2236285 magnetization Broyden mixing: rms(total) = 0.14755E+00 rms(broyden)= 0.14753E+00 rms(prec ) = 0.15568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0422 3.4291 2.3277 2.3277 2.5125 1.3100 1.3100 1.5557 1.5557 1.5819 1.3913 1.3913 1.1514 0.9165 0.9165 0.7196 0.7196 0.8233 0.8233 0.7520 0.6571 0.6571 0.4990 0.4990 0.6379 0.2066 0.4954 0.4786 0.4786 0.0255 0.0255 0.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37712.11791482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34122725 PAW double counting = 35344.75730557 -34675.52200688 entropy T*S EENTRO = 0.00510623 eigenvalues EBANDS = -2615.41331090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.11698316 eV energy without entropy = -442.12208939 energy(sigma->0) = -442.11868524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.4293447E-02 (-0.9655487E-04) number of electron 325.9999762 magnetization augmentation part 9.2212250 magnetization Broyden mixing: rms(total) = 0.14313E+00 rms(broyden)= 0.14310E+00 rms(prec ) = 0.14961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 3.3866 2.2900 2.2900 2.5158 1.3049 1.3049 1.5393 1.5393 1.5735 1.3741 1.3741 1.1747 0.9156 0.9156 0.7253 0.7253 0.8196 0.8196 0.7595 0.6575 0.6575 0.4990 0.4990 0.6459 0.2066 0.4964 0.4785 0.4785 0.1061 0.1061 0.0151 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37711.78088035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34127909 PAW double counting = 35341.10083881 -34671.86412470 entropy T*S EENTRO = 0.00292889 eigenvalues EBANDS = -2615.74534184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.11268971 eV energy without entropy = -442.11561860 energy(sigma->0) = -442.11366601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4010190E-01 (-0.4595087E-01) number of electron 325.9999760 magnetization augmentation part 9.1332020 magnetization Broyden mixing: rms(total) = 0.63544E+00 rms(broyden)= 0.63164E+00 rms(prec ) = 0.67442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 3.4327 2.3448 2.3448 2.5008 1.3129 1.3129 1.5582 1.5582 1.7137 1.3611 1.3611 1.1002 0.9142 0.9142 0.7093 0.7093 0.8128 0.8128 0.7429 0.6590 0.6590 0.4990 0.4990 0.6365 0.4912 0.4832 0.4832 0.2066 0.1527 0.1527 0.0162 0.1894 0.1234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37707.55034678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32411664 PAW double counting = 35318.06858177 -34648.82130282 entropy T*S EENTRO = -0.05733337 eigenvalues EBANDS = -2619.94911743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.15279161 eV energy without entropy = -442.09545824 energy(sigma->0) = -442.13368049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.9627628E-01 (-0.5291788E-01) number of electron 325.9999762 magnetization augmentation part 9.2199944 magnetization Broyden mixing: rms(total) = 0.15405E+00 rms(broyden)= 0.14353E+00 rms(prec ) = 0.15057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 3.4325 2.3456 2.3456 2.5009 1.3129 1.3129 1.5585 1.5585 1.7145 1.3615 1.3615 1.0995 0.9142 0.9142 0.7093 0.7093 0.8129 0.8129 0.7426 0.6590 0.6590 0.4990 0.4990 0.6364 0.4912 0.4832 0.4832 0.2066 0.1456 0.1456 0.0239 0.0162 0.1243 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37711.80133603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37931982 PAW double counting = 35343.50206982 -34674.26699138 entropy T*S EENTRO = 0.00469618 eigenvalues EBANDS = -2615.70688414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.05651533 eV energy without entropy = -442.06121151 energy(sigma->0) = -442.05808073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2090355E+00 (-0.1719076E+00) number of electron 325.9999756 magnetization augmentation part 9.0625877 magnetization Broyden mixing: rms(total) = 0.11393E+01 rms(broyden)= 0.11342E+01 rms(prec ) = 0.12230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 3.5030 2.4002 2.4002 2.4994 1.5697 1.5697 1.3174 1.3174 1.6882 1.3967 1.3967 1.1064 0.9157 0.9157 0.7045 0.7045 0.8251 0.8251 0.7226 0.6571 0.6571 0.6560 0.4990 0.4990 0.2220 0.4859 0.4859 0.4886 0.2446 0.2446 0.2066 0.0161 0.1492 0.1492 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.37886672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29927655 PAW double counting = 35285.29737357 -34616.03434419 entropy T*S EENTRO = -0.06885818 eigenvalues EBANDS = -2623.21274227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.26555086 eV energy without entropy = -442.19669268 energy(sigma->0) = -442.24259813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4122152E+00 (-0.1273283E+00) number of electron 325.9999750 magnetization augmentation part 8.9374170 magnetization Broyden mixing: rms(total) = 0.16780E+01 rms(broyden)= 0.16766E+01 rms(prec ) = 0.18245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 3.4598 2.3906 2.3906 2.4848 1.6159 1.6159 1.3189 1.3189 1.7032 1.3867 1.3867 1.0589 0.9155 0.9155 0.8280 0.8280 0.6981 0.6981 0.6575 0.6575 0.6644 0.6644 0.4990 0.4990 0.4849 0.4918 0.4918 0.3108 0.3108 0.2254 0.1736 0.2066 0.0161 0.3433 0.1342 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37696.46745534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35352760 PAW double counting = 35173.79550659 -34504.49316372 entropy T*S EENTRO = -0.05317918 eigenvalues EBANDS = -2631.64561243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.67776609 eV energy without entropy = -442.62458691 energy(sigma->0) = -442.66003969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.5626332E+00 (-0.1523914E-01) number of electron 325.9999753 magnetization augmentation part 8.9982649 magnetization Broyden mixing: rms(total) = 0.14779E+01 rms(broyden)= 0.14779E+01 rms(prec ) = 0.16020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 3.3113 2.2798 2.2798 2.4661 1.6283 1.6283 1.3213 1.3213 1.7050 1.3618 1.3618 1.1344 0.9116 0.9116 0.3094 0.8310 0.8310 0.6988 0.6988 0.3421 0.3421 0.6541 0.6541 0.6859 0.6859 0.4990 0.4990 0.4882 0.4867 0.4867 0.1186 0.2066 0.2784 0.2784 0.0161 0.1332 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.32199321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.45124283 PAW double counting = 35220.84470157 -34551.56144474 entropy T*S EENTRO = -0.05912414 eigenvalues EBANDS = -2626.30112558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.11513288 eV energy without entropy = -442.05600874 energy(sigma->0) = -442.09542484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2982684E+00 (-0.1991325E+00) number of electron 325.9999760 magnetization augmentation part 9.1648670 magnetization Broyden mixing: rms(total) = 0.34428E+00 rms(broyden)= 0.32441E+00 rms(prec ) = 0.34139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 3.3226 2.3693 2.3693 2.4792 1.6501 1.6501 1.3252 1.3252 1.6016 1.3481 1.3481 1.2322 0.9158 0.9158 0.3949 0.8117 0.8117 0.6910 0.6910 0.6551 0.6551 0.6701 0.6701 0.4532 0.4532 0.4990 0.4990 0.4970 0.4752 0.4752 0.1035 0.2066 0.3175 0.3175 0.0161 0.2064 0.2064 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37707.25144963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.47929784 PAW double counting = 35262.35610423 -34593.09555907 entropy T*S EENTRO = -0.03550783 eigenvalues EBANDS = -2620.10236037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.81686446 eV energy without entropy = -441.78135663 energy(sigma->0) = -441.80502852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2328524E+00 (-0.2872397E-02) number of electron 325.9999761 magnetization augmentation part 9.1823094 magnetization Broyden mixing: rms(total) = 0.20602E+00 rms(broyden)= 0.20207E+00 rms(prec ) = 0.20872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 3.3093 2.3667 2.3667 2.4700 1.6494 1.6494 1.3307 1.3307 1.5691 1.3444 1.3444 1.2613 0.9131 0.9131 0.4111 0.8158 0.8158 0.5656 0.5656 0.7029 0.7029 0.6554 0.6554 0.6750 0.6750 0.4990 0.4990 0.4920 0.4812 0.4812 0.2917 0.2917 0.1013 0.0161 0.2066 0.1326 0.1994 0.1994 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37709.16522605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37026638 PAW double counting = 35355.14217754 -34685.90482978 entropy T*S EENTRO = -0.01737724 eigenvalues EBANDS = -2618.30733806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.04971682 eV energy without entropy = -442.03233958 energy(sigma->0) = -442.04392441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4243338E-01 (-0.9931080E-03) number of electron 325.9999761 magnetization augmentation part 9.1953327 magnetization Broyden mixing: rms(total) = 0.15802E+00 rms(broyden)= 0.15728E+00 rms(prec ) = 0.16026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 3.1546 2.5632 2.5632 2.4264 1.9641 1.9641 1.3245 1.3245 1.8165 1.3838 1.3838 0.9596 0.9596 0.4320 0.9213 0.9213 1.0184 0.8541 0.8541 0.6904 0.6904 0.6547 0.6547 0.6878 0.6878 0.3360 0.3360 0.4990 0.4990 0.5112 0.5112 0.5181 0.4586 0.4586 0.1007 0.2066 0.0161 0.1940 0.1940 0.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37709.74070037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33971790 PAW double counting = 35349.98281763 -34680.74552493 entropy T*S EENTRO = -0.00740976 eigenvalues EBANDS = -2617.75366105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09215020 eV energy without entropy = -442.08474044 energy(sigma->0) = -442.08968028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.4313351E-01 (-0.1908473E-01) number of electron 325.9999760 magnetization augmentation part 9.1350362 magnetization Broyden mixing: rms(total) = 0.55890E+00 rms(broyden)= 0.55714E+00 rms(prec ) = 0.59637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 3.2026 2.5818 2.5818 2.4237 1.9997 1.9997 1.3223 1.3223 1.8301 1.4025 1.4025 1.0005 1.0005 1.0209 0.9260 0.9260 0.4323 0.8556 0.8556 0.6761 0.6761 0.7062 0.6533 0.6533 0.6518 0.4990 0.4990 0.5432 0.5432 0.3350 0.3350 0.5186 0.4605 0.4605 0.1006 0.2066 0.0161 0.1932 0.1932 0.1327 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37707.12606363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.31673279 PAW double counting = 35326.78353841 -34657.53719862 entropy T*S EENTRO = -0.06230014 eigenvalues EBANDS = -2620.34260290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.13528370 eV energy without entropy = -442.07298357 energy(sigma->0) = -442.11451699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6125408E-01 (-0.3236214E-01) number of electron 325.9999756 magnetization augmentation part 9.0628653 magnetization Broyden mixing: rms(total) = 0.10796E+01 rms(broyden)= 0.10778E+01 rms(prec ) = 0.11641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 3.2257 2.5859 2.5859 2.4330 1.9877 1.9877 1.8326 1.3213 1.3213 1.3940 1.3940 1.0432 1.0432 1.0258 0.9298 0.9298 0.4329 0.8522 0.8522 0.6738 0.6738 0.6535 0.6535 0.6751 0.6751 0.3345 0.3345 0.4990 0.4990 0.5108 0.5108 0.5161 0.4613 0.4613 0.1006 0.2066 0.2791 0.2791 0.0161 0.1327 0.1942 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37703.58752159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30984508 PAW double counting = 35258.44726630 -34589.17445250 entropy T*S EENTRO = -0.08158266 eigenvalues EBANDS = -2623.94270279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.19653778 eV energy without entropy = -442.11495512 energy(sigma->0) = -442.16934356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.9345572E-02 (-0.1094277E-01) number of electron 325.9999754 magnetization augmentation part 9.0130904 magnetization Broyden mixing: rms(total) = 0.13570E+01 rms(broyden)= 0.13564E+01 rms(prec ) = 0.14694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 3.2429 2.5630 2.5630 2.4291 2.0198 2.0198 1.9465 1.3195 1.3195 1.3840 1.3840 0.8845 1.0040 1.0040 0.9301 0.9301 0.4352 0.9949 0.8313 0.8313 0.6372 0.6372 0.6693 0.6693 0.6571 0.6571 0.6875 0.6875 0.4990 0.4990 0.3372 0.3372 0.1006 0.5085 0.5085 0.4751 0.4751 0.2066 0.0161 0.1327 0.1935 0.1935 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.41668133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35964036 PAW double counting = 35243.82678088 -34574.54321634 entropy T*S EENTRO = -0.07441425 eigenvalues EBANDS = -2626.17191191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.18719221 eV energy without entropy = -442.11277795 energy(sigma->0) = -442.16238746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) : 0.1700962E+00 (-0.6258264E-02) number of electron 325.9999756 magnetization augmentation part 9.0468516 magnetization Broyden mixing: rms(total) = 0.11253E+01 rms(broyden)= 0.11252E+01 rms(prec ) = 0.12162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 3.2349 2.6212 2.6212 2.4056 2.0057 2.0057 1.9192 1.3173 1.3173 1.4343 1.4343 1.2402 1.2402 0.7651 0.7651 0.4343 0.9268 0.9268 0.9691 0.8513 0.8513 0.6794 0.6794 0.6231 0.6231 0.6500 0.6500 0.6519 0.6519 0.4990 0.4990 0.6063 0.3375 0.3375 0.5186 0.4706 0.4706 0.1006 0.2066 0.0161 0.1327 0.1935 0.1935 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.96241773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41677836 PAW double counting = 35272.88623764 -34603.61325432 entropy T*S EENTRO = -0.08501805 eigenvalues EBANDS = -2624.49203226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.01709597 eV energy without entropy = -441.93207792 energy(sigma->0) = -441.98875662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.9268325E-01 (-0.5184430E-01) number of electron 325.9999760 magnetization augmentation part 9.1363225 magnetization Broyden mixing: rms(total) = 0.48043E+00 rms(broyden)= 0.47549E+00 rms(prec ) = 0.50697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 4.5939 4.5939 3.1447 3.1447 2.8194 2.5863 0.9797 0.9797 1.7186 1.3206 1.3206 1.3026 1.3026 0.9411 0.9411 0.6896 0.6896 0.9586 0.9586 0.0999 0.0165 0.0134 0.0651 0.0651 0.5742 0.5742 0.1808 0.2760 0.5117 0.5117 0.6944 0.6944 0.7764 0.6981 0.6981 0.5695 0.5695 0.6990 0.4735 0.5251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37706.41358244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41025553 PAW double counting = 35328.73818594 -34659.48392348 entropy T*S EENTRO = -0.05700098 eigenvalues EBANDS = -2620.95095768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.92441272 eV energy without entropy = -441.86741174 energy(sigma->0) = -441.90541239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1171256E+00 (-0.1317249E-01) number of electron 325.9999761 magnetization augmentation part 9.1895016 magnetization Broyden mixing: rms(total) = 0.16203E+00 rms(broyden)= 0.15245E+00 rms(prec ) = 0.15591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 4.4376 4.4376 2.7636 2.7636 3.0388 2.5431 0.9554 0.9554 1.7636 1.5073 1.5073 1.2268 1.2268 0.8149 0.8149 0.9895 0.9895 0.9438 0.9438 0.1045 0.5663 0.5663 0.0125 0.0134 0.0786 0.0786 0.5769 0.5769 0.1929 0.8061 0.6877 0.6877 0.7003 0.7003 0.5722 0.5722 0.6391 0.5298 0.5298 0.2998 0.4720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37708.83419833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33366018 PAW double counting = 35355.85926181 -34686.61375175 entropy T*S EENTRO = -0.00635431 eigenvalues EBANDS = -2618.61276627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.04153828 eV energy without entropy = -442.03518398 energy(sigma->0) = -442.03942018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.9597469E-01 (-0.1831561E-01) number of electron 325.9999760 magnetization augmentation part 9.1334270 magnetization Broyden mixing: rms(total) = 0.56656E+00 rms(broyden)= 0.56512E+00 rms(prec ) = 0.60202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 4.2914 4.2914 2.4944 2.4944 2.9857 2.7003 1.2905 1.2905 1.5170 1.5170 1.5893 0.9814 0.9814 1.3254 1.3254 0.9688 0.9688 1.0282 1.0282 0.1019 0.5946 0.5946 0.8485 0.0146 0.0146 0.0339 0.1849 0.1849 0.7110 0.7110 0.1971 0.6756 0.6756 0.4764 0.4764 0.3222 0.5844 0.5844 0.4757 0.6128 0.6128 0.6194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37706.19250378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28366138 PAW double counting = 35356.78650803 -34687.53642229 entropy T*S EENTRO = -0.05887221 eigenvalues EBANDS = -2621.25249448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.13751297 eV energy without entropy = -442.07864076 energy(sigma->0) = -442.11788890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4888036E-01 (-0.2545483E-01) number of electron 325.9999757 magnetization augmentation part 9.0659794 magnetization Broyden mixing: rms(total) = 0.10362E+01 rms(broyden)= 0.10348E+01 rms(prec ) = 0.11149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 4.0990 4.0990 2.4030 2.4030 2.8404 2.8404 1.5149 1.5149 1.8104 1.4731 1.4731 0.9986 0.9986 1.2789 1.2789 0.9370 0.9370 1.0130 1.0130 0.6014 0.6014 0.0895 0.2477 0.2477 0.0128 0.0128 0.0468 0.8119 0.7103 0.7103 0.2136 0.2136 0.6722 0.6722 0.5036 0.5036 0.5840 0.5840 0.6029 0.6029 0.6198 0.3406 0.4610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37703.95237674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30088209 PAW double counting = 35357.91114963 -34688.65368717 entropy T*S EENTRO = -0.08159921 eigenvalues EBANDS = -2623.54337231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.18639333 eV energy without entropy = -442.10479412 energy(sigma->0) = -442.15919359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1215242E+00 (-0.1308319E-02) number of electron 325.9999758 magnetization augmentation part 9.0773081 magnetization Broyden mixing: rms(total) = 0.93107E+00 rms(broyden)= 0.93105E+00 rms(prec ) = 0.10001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 4.2844 4.2844 2.8419 2.8419 2.0244 2.0244 1.5878 1.5878 1.7950 1.5504 1.5504 0.9661 0.9661 1.2404 1.2404 0.9779 0.9779 1.0080 1.0080 0.1927 0.6471 0.6471 0.0653 0.4317 0.4317 0.0091 0.0111 0.0878 0.8100 0.6979 0.6979 0.2193 0.2193 0.6852 0.6852 0.5330 0.5330 0.5794 0.5794 0.6703 0.2994 0.5535 0.5535 0.4713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.13562590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34570028 PAW double counting = 35346.27278697 -34677.01024400 entropy T*S EENTRO = -0.07839905 eigenvalues EBANDS = -2623.29169779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06486912 eV energy without entropy = -441.98647006 energy(sigma->0) = -442.03873610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.6866020E-01 (-0.1913619E-01) number of electron 325.9999760 magnetization augmentation part 9.1290310 magnetization Broyden mixing: rms(total) = 0.53988E+00 rms(broyden)= 0.53832E+00 rms(prec ) = 0.57238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1012 5.7342 5.7342 2.1740 2.1740 2.3543 2.0586 1.8093 1.8093 1.6785 1.6785 1.0502 1.0502 0.9968 0.9968 1.0567 1.0567 0.5101 0.5101 0.6999 0.6999 0.2135 0.6395 0.6395 0.5198 0.5198 0.6962 0.6962 0.6452 0.6452 0.7001 0.6060 0.4735 0.4735 0.1864 0.1864 0.0229 0.0229 0.0182 0.1183 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37706.50358824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35755641 PAW double counting = 35394.51963326 -34725.27027699 entropy T*S EENTRO = -0.05774254 eigenvalues EBANDS = -2620.87440121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.99620892 eV energy without entropy = -441.93846638 energy(sigma->0) = -441.97696141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6616802E-01 (-0.1887146E-02) number of electron 325.9999761 magnetization augmentation part 9.1480507 magnetization Broyden mixing: rms(total) = 0.41364E+00 rms(broyden)= 0.41302E+00 rms(prec ) = 0.43538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 5.7715 5.7715 2.4969 2.4969 2.3916 2.0599 1.8019 1.8019 1.7086 1.7086 1.1571 1.1571 1.2415 1.2415 0.4332 0.9632 0.9632 0.7553 0.7553 0.7311 0.7311 0.6358 0.6358 0.4667 0.4667 0.1269 0.1269 0.0342 0.0126 0.0110 0.7410 0.6711 0.6711 0.6420 0.6420 0.6423 0.5126 0.5126 0.4059 0.2222 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37707.84375485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32999407 PAW double counting = 35426.01370716 -34756.77631761 entropy T*S EENTRO = -0.04293459 eigenvalues EBANDS = -2619.57568150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06237694 eV energy without entropy = -442.01944235 energy(sigma->0) = -442.04806541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1070878E+00 (-0.3137333E-01) number of electron 325.9999758 magnetization augmentation part 9.0867766 magnetization Broyden mixing: rms(total) = 0.91522E+00 rms(broyden)= 0.91386E+00 rms(prec ) = 0.97849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 6.1281 6.1281 3.1218 3.1218 2.4390 2.0571 1.2478 1.2478 1.8075 1.8075 1.5818 1.5818 1.6236 0.3753 0.8853 0.8853 1.0480 0.8578 0.8578 0.7258 0.7258 0.8827 0.6357 0.6357 0.4676 0.4676 0.6948 0.6948 0.6662 0.6453 0.6453 0.1295 0.1295 0.0145 0.0145 0.0082 0.5112 0.5112 0.4995 0.4062 0.1675 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.92555143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28985513 PAW double counting = 35409.02962765 -34739.77812820 entropy T*S EENTRO = -0.07046216 eigenvalues EBANDS = -2622.54741611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.16946474 eV energy without entropy = -442.09900258 energy(sigma->0) = -442.14597735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2586909E+00 (-0.1010835E+00) number of electron 325.9999752 magnetization augmentation part 8.9587739 magnetization Broyden mixing: rms(total) = 0.16633E+01 rms(broyden)= 0.16614E+01 rms(prec ) = 0.17990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1448 5.5951 5.5951 3.6261 3.6261 2.4668 2.0522 1.7702 1.7702 1.1159 1.1159 1.4784 1.4784 1.3955 1.3955 0.9632 0.9632 0.3316 0.3316 0.6992 0.6992 0.8463 0.8463 0.8612 0.4961 0.4961 0.6187 0.6187 0.6574 0.6574 0.6558 0.6558 0.6264 0.4980 0.4980 0.4795 0.4795 0.1445 0.1445 0.0067 0.0423 0.0100 0.2470 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.09602749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32218278 PAW double counting = 35404.00240974 -34734.73914836 entropy T*S EENTRO = -0.03711932 eigenvalues EBANDS = -2627.71306332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.42815560 eV energy without entropy = -442.39103628 energy(sigma->0) = -442.41578249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1117909E+00 (-0.1229227E-02) number of electron 325.9999752 magnetization augmentation part 8.9465289 magnetization Broyden mixing: rms(total) = 0.17069E+01 rms(broyden)= 0.17067E+01 rms(prec ) = 0.18477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1027 5.3799 5.3799 3.3550 3.3550 2.4831 2.0083 1.7895 1.7895 1.0984 1.0984 1.4383 1.4383 1.5724 1.0247 1.0247 1.1874 0.5613 0.5613 0.8706 0.8706 0.6641 0.6641 0.6323 0.6323 0.7803 0.6790 0.6790 0.6932 0.6697 0.6697 0.1442 0.2977 0.2977 0.5056 0.5056 0.4714 0.4714 0.0541 0.1179 0.1179 0.0184 0.0079 0.2957 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.30437817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42882378 PAW double counting = 35454.68696910 -34785.44020924 entropy T*S EENTRO = -0.02934928 eigenvalues EBANDS = -2627.49083129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.31636472 eV energy without entropy = -442.28701543 energy(sigma->0) = -442.30658162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5685548E-01 (-0.1071904E-03) number of electron 325.9999752 magnetization augmentation part 8.9458835 magnetization Broyden mixing: rms(total) = 0.17000E+01 rms(broyden)= 0.17000E+01 rms(prec ) = 0.18403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 5.4869 2.2966 2.2966 2.8414 2.8414 2.3096 1.9846 1.8701 1.8701 1.7663 1.7663 0.7087 0.7087 1.1156 1.1156 0.8505 0.8505 0.7825 0.7825 0.1602 0.7224 0.7224 0.7347 0.4905 0.4905 0.5891 0.5891 0.4974 0.4974 0.2005 0.2005 0.0090 0.0090 0.0175 0.0747 0.1374 0.2119 0.4762 0.4762 0.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.54549787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.45764930 PAW double counting = 35461.42670137 -34792.18250914 entropy T*S EENTRO = -0.03078514 eigenvalues EBANDS = -2627.21767814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.25950924 eV energy without entropy = -442.22872410 energy(sigma->0) = -442.24924753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.7171748E+00 (-0.1390724E-01) number of electron 325.9999750 magnetization augmentation part 8.9383882 magnetization Broyden mixing: rms(total) = 0.17477E+01 rms(broyden)= 0.17476E+01 rms(prec ) = 0.18926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 5.1794 2.8402 2.8402 2.2613 2.2613 2.3181 1.7830 1.7830 1.9330 1.7991 1.7991 0.8164 0.8164 1.1329 1.1329 0.8412 0.8412 0.7628 0.7628 0.7375 0.7375 0.7315 0.5108 0.5108 0.5214 0.5214 0.5785 0.5785 0.5535 0.4902 0.1688 0.1018 0.3205 0.1308 0.1308 0.2503 0.2331 0.1327 0.0016 0.0159 0.0586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37692.07154867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41791665 PAW double counting = 35357.36607716 -34688.07576680 entropy T*S EENTRO = -0.04520839 eigenvalues EBANDS = -2636.40076441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.97668406 eV energy without entropy = -442.93147568 energy(sigma->0) = -442.96161460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.1052519E-01 (-0.3046288E-03) number of electron 325.9999750 magnetization augmentation part 8.9379883 magnetization Broyden mixing: rms(total) = 0.17480E+01 rms(broyden)= 0.17480E+01 rms(prec ) = 0.18932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0056 4.6072 2.9512 2.9512 2.5577 2.5577 2.5807 1.9188 1.8452 1.8452 1.6225 1.6225 1.2080 1.2080 0.7866 0.7866 0.7608 0.7608 0.7625 0.7625 0.7961 0.7961 0.5059 0.5059 0.5795 0.5795 0.5083 0.5083 0.5608 0.5608 0.4992 0.1514 0.1365 0.1365 0.3193 0.1736 0.1736 0.2802 0.2080 0.1228 0.0137 0.0108 0.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37692.13498037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42514447 PAW double counting = 35359.74277434 -34690.45347613 entropy T*S EENTRO = -0.04601358 eigenvalues EBANDS = -2636.33221798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.96615887 eV energy without entropy = -442.92014529 energy(sigma->0) = -442.95082101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.5504079E-02 (-0.1292250E-04) number of electron 325.9999750 magnetization augmentation part 8.9378552 magnetization Broyden mixing: rms(total) = 0.17482E+01 rms(broyden)= 0.17482E+01 rms(prec ) = 0.18933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9895 4.6394 2.9633 2.9633 2.5124 2.5124 2.6014 1.9217 1.8806 1.8806 1.6252 1.6252 1.2176 1.2176 0.8364 0.8364 0.7637 0.7637 0.7559 0.7559 0.7909 0.7909 0.5006 0.5006 0.5810 0.5810 0.5128 0.5128 0.5814 0.5354 0.5119 0.1514 0.3541 0.1652 0.1652 0.2556 0.2556 0.1401 0.1401 0.0343 0.0049 0.0157 0.1184 0.0760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37692.16954838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42580346 PAW double counting = 35359.53210084 -34690.24278771 entropy T*S EENTRO = -0.04599030 eigenvalues EBANDS = -2636.29284308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.96065479 eV energy without entropy = -442.91466449 energy(sigma->0) = -442.94532469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) : 0.2303644E-01 (-0.5373986E-05) number of electron 325.9999750 magnetization augmentation part 8.9376347 magnetization Broyden mixing: rms(total) = 0.17460E+01 rms(broyden)= 0.17460E+01 rms(prec ) = 0.18912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 4.9435 2.9440 2.9440 2.2876 2.2876 2.5586 2.0601 1.8529 1.8529 1.6249 1.6249 0.8420 0.8420 1.1287 1.1287 0.8918 0.8918 0.7480 0.7480 0.2913 0.2913 0.7836 0.7836 0.5338 0.5338 0.5308 0.5308 0.5981 0.5981 0.6318 0.5627 0.4795 0.4795 0.1945 0.1945 0.1484 0.2392 0.2392 0.2804 0.1059 0.0413 0.0262 0.0168 0.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37692.47404203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42728479 PAW double counting = 35363.29382507 -34694.00636402 entropy T*S EENTRO = -0.04707054 eigenvalues EBANDS = -2635.96386200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.93761835 eV energy without entropy = -442.89054781 energy(sigma->0) = -442.92192817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3028733E+00 (-0.9359624E-03) number of electron 325.9999751 magnetization augmentation part 8.9341314 magnetization Broyden mixing: rms(total) = 0.17387E+01 rms(broyden)= 0.17387E+01 rms(prec ) = 0.18841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 2.7576 2.8295 2.8295 2.5911 2.5911 1.3625 1.3625 1.5018 1.5018 1.6144 1.6144 0.7842 0.7842 1.0283 1.0283 1.0797 1.0589 1.0589 0.5076 0.5076 0.7837 0.7837 0.3079 0.6373 0.6373 0.5128 0.5128 0.5145 0.4338 0.4338 0.1436 0.1436 0.1956 0.1956 0.2125 0.1249 0.0468 0.0468 0.0257 0.0069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37695.53519624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42665474 PAW double counting = 35370.26893475 -34700.99288484 entropy T*S EENTRO = -0.04145341 eigenvalues EBANDS = -2632.59341045 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.63474507 eV energy without entropy = -442.59329166 energy(sigma->0) = -442.62092727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3064091E-01 (-0.1166341E-03) number of electron 325.9999750 magnetization augmentation part 8.9363994 magnetization Broyden mixing: rms(total) = 0.17310E+01 rms(broyden)= 0.17310E+01 rms(prec ) = 0.18765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9298 2.7009 2.7009 2.5063 2.5063 2.0950 2.0950 1.7787 1.7787 1.4445 1.4445 1.4759 1.4759 1.1773 1.1773 1.0044 1.0044 1.0552 0.6411 0.6411 0.7788 0.7788 0.4198 0.4198 0.6138 0.6138 0.5071 0.5071 0.2517 0.5005 0.3920 0.3920 0.3140 0.1878 0.1878 0.1258 0.1258 0.1419 0.1146 0.0251 0.0173 0.0027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37695.15531422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41193090 PAW double counting = 35348.63451588 -34679.35245974 entropy T*S EENTRO = -0.04678141 eigenvalues EBANDS = -2632.98988778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.66538598 eV energy without entropy = -442.61860457 energy(sigma->0) = -442.64979218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.2369282E+00 (-0.7522590E-03) number of electron 325.9999750 magnetization augmentation part 8.9394702 magnetization Broyden mixing: rms(total) = 0.17385E+01 rms(broyden)= 0.17385E+01 rms(prec ) = 0.18841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 2.7595 3.0438 3.0438 2.5179 2.5179 2.3157 2.3157 0.9740 1.6167 1.6167 1.5047 1.5047 0.6063 0.6063 0.9546 0.9546 0.7972 0.7972 1.0917 1.0917 1.0125 0.7907 0.7907 0.2510 0.4539 0.4539 0.6181 0.5617 0.5617 0.5418 0.5418 0.4707 0.2255 0.2255 0.1377 0.1377 0.2031 0.1198 0.0491 0.0261 0.0182 0.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37692.99137821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40198428 PAW double counting = 35353.76721995 -34684.48595484 entropy T*S EENTRO = -0.05289519 eigenvalues EBANDS = -2635.37390053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.90231415 eV energy without entropy = -442.84941896 energy(sigma->0) = -442.88468242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2753572E+00 (-0.1028793E-02) number of electron 325.9999750 magnetization augmentation part 8.9425057 magnetization Broyden mixing: rms(total) = 0.17528E+01 rms(broyden)= 0.17528E+01 rms(prec ) = 0.18990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 2.7826 3.0710 3.0710 2.4772 2.4772 2.2620 2.2620 0.9942 1.4992 1.4992 1.5744 1.5744 0.9852 0.9852 1.0893 1.0893 0.7633 0.7633 1.0164 0.4705 0.7971 0.7971 0.4610 0.4610 0.6088 0.6088 0.5966 0.5813 0.5813 0.4508 0.4508 0.1731 0.1731 0.3663 0.2192 0.2192 0.2687 0.0747 0.0747 0.0662 0.0246 0.0170 0.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37690.64171264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39687649 PAW double counting = 35371.40484664 -34702.13018101 entropy T*S EENTRO = -0.04903012 eigenvalues EBANDS = -2637.99108107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.17767132 eV energy without entropy = -443.12864120 energy(sigma->0) = -443.16132795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.1938307E-01 (-0.9013192E-04) number of electron 325.9999750 magnetization augmentation part 8.9403484 magnetization Broyden mixing: rms(total) = 0.17535E+01 rms(broyden)= 0.17535E+01 rms(prec ) = 0.18997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 3.1517 3.1517 2.4947 2.4947 2.1418 2.1418 1.7100 1.0198 1.0198 1.5106 1.5106 1.5818 1.5818 0.9834 0.9834 0.8509 0.8509 1.0884 1.0884 1.0765 0.8075 0.8075 0.4980 0.4980 0.6015 0.6015 0.6382 0.5696 0.5696 0.4312 0.4312 0.3573 0.3573 0.1243 0.2152 0.2152 0.1434 0.1434 0.1527 0.1527 0.0690 0.0207 0.0125 0.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37690.76784803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39489073 PAW double counting = 35368.40174748 -34699.12580068 entropy T*S EENTRO = -0.04941942 eigenvalues EBANDS = -2637.84446870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.15828825 eV energy without entropy = -443.10886883 energy(sigma->0) = -443.14181511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5641927E-01 (-0.3387766E-04) number of electron 325.9999750 magnetization augmentation part 8.9390173 magnetization Broyden mixing: rms(total) = 0.17530E+01 rms(broyden)= 0.17530E+01 rms(prec ) = 0.18991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 5.0935 3.2837 3.2837 2.5227 2.2556 2.2556 1.7713 1.7713 0.8520 0.8520 1.3030 1.3030 1.0868 1.0868 0.7053 0.7053 0.5644 0.5644 0.7714 0.7714 0.8204 0.8204 0.7572 0.7572 0.2110 0.5284 0.4649 0.4649 0.3241 0.3241 0.1598 0.1598 0.2612 0.2612 0.0947 0.0947 0.1127 0.0137 0.0101 0.0009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37691.34551735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39994892 PAW double counting = 35371.60441826 -34702.33088339 entropy T*S EENTRO = -0.05075673 eigenvalues EBANDS = -2637.21168907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.10186898 eV energy without entropy = -443.05111225 energy(sigma->0) = -443.08495007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3893395E+00 (-0.1582848E-02) number of electron 325.9999751 magnetization augmentation part 8.9361334 magnetization Broyden mixing: rms(total) = 0.17359E+01 rms(broyden)= 0.17359E+01 rms(prec ) = 0.18815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 4.1480 3.2159 3.2159 2.5229 2.2789 2.2789 1.7517 1.7517 1.4253 1.4253 0.7739 0.7739 1.1481 1.1481 0.7003 0.7003 0.5650 0.5650 0.8509 0.8509 0.9148 0.7600 0.7600 0.2384 0.2384 0.6563 0.2585 0.2585 0.6054 0.3608 0.3608 0.3465 0.3465 0.4122 0.4122 0.1462 0.1012 0.0210 0.0210 0.0123 0.0123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37695.05344181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40006280 PAW double counting = 35362.60632418 -34693.33134812 entropy T*S EENTRO = -0.04902955 eigenvalues EBANDS = -2633.11770734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.71252945 eV energy without entropy = -442.66349990 energy(sigma->0) = -442.69618627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.6673690E-01 (-0.1355803E-03) number of electron 325.9999750 magnetization augmentation part 8.9383615 magnetization Broyden mixing: rms(total) = 0.17354E+01 rms(broyden)= 0.17354E+01 rms(prec ) = 0.18808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 4.0687 3.1356 3.1356 2.5094 2.3106 2.3106 1.7528 1.7528 1.4700 1.4700 1.2287 1.2287 0.7972 0.7972 0.7412 0.7412 0.8023 0.8023 0.8698 0.8698 0.5708 0.5708 0.6519 0.6411 0.6411 0.2637 0.2637 0.3884 0.3884 0.4505 0.4505 0.3532 0.3532 0.3347 0.3347 0.1595 0.0843 0.0492 0.0334 0.0334 0.0117 0.0117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37694.36259554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39909175 PAW double counting = 35360.31416316 -34691.03862465 entropy T*S EENTRO = -0.05111908 eigenvalues EBANDS = -2633.87279238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.77926635 eV energy without entropy = -442.72814727 energy(sigma->0) = -442.76222666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1247853E+00 (-0.1880052E-03) number of electron 325.9999750 magnetization augmentation part 8.9383410 magnetization Broyden mixing: rms(total) = 0.17376E+01 rms(broyden)= 0.17376E+01 rms(prec ) = 0.18833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 4.1334 3.6428 3.6428 2.3523 2.3125 2.3125 1.9220 1.9220 1.4293 1.4293 1.3734 0.6962 0.6962 0.9687 0.9687 0.7252 0.7252 0.9710 0.9710 0.6925 0.6925 0.8066 0.8066 0.6518 0.6518 0.5624 0.5624 0.3614 0.3614 0.4325 0.4325 0.3716 0.3716 0.2661 0.2661 0.3465 0.1119 0.1439 0.0823 0.0382 0.0150 0.0108 0.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37693.08845054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40374850 PAW double counting = 35365.31466422 -34696.04263256 entropy T*S EENTRO = -0.05439594 eigenvalues EBANDS = -2635.26959570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.90405164 eV energy without entropy = -442.84965570 energy(sigma->0) = -442.88591966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.3080416E+00 (-0.8534680E-03) number of electron 325.9999750 magnetization augmentation part 8.9413944 magnetization Broyden mixing: rms(total) = 0.17386E+01 rms(broyden)= 0.17386E+01 rms(prec ) = 0.18847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 4.1318 3.7347 3.7347 2.3533 2.3266 2.3266 1.9715 1.9715 1.5069 1.3401 1.3401 0.7080 0.7080 0.7468 0.7468 0.9704 0.9704 0.9177 0.9177 0.7301 0.7301 0.8050 0.8050 0.7653 0.7653 0.4044 0.4044 0.5374 0.5374 0.4973 0.4973 0.4841 0.3640 0.3640 0.0969 0.1855 0.1855 0.2518 0.1692 0.0827 0.0455 0.0159 0.0159 0.0130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37689.54075243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41393642 PAW double counting = 35357.48977242 -34688.22201376 entropy T*S EENTRO = -0.04750663 eigenvalues EBANDS = -2639.13813959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.21209320 eV energy without entropy = -443.16458656 energy(sigma->0) = -443.19625765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.7477462E-01 (-0.1816946E-03) number of electron 325.9999750 magnetization augmentation part 8.9368655 magnetization Broyden mixing: rms(total) = 0.17332E+01 rms(broyden)= 0.17332E+01 rms(prec ) = 0.18798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 2.7878 2.7878 2.7063 2.0816 1.9634 1.6648 1.6648 1.5159 1.5159 0.6718 0.6718 0.9138 0.9138 0.9825 0.9825 1.3232 1.2250 0.9807 0.9807 0.1873 0.7456 0.7456 0.7575 0.6922 0.5080 0.5080 0.6023 0.6023 0.2247 0.2247 0.4775 0.4775 0.4173 0.2698 0.0039 0.0039 0.0510 0.0510 0.1133 0.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37690.06194993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42566034 PAW double counting = 35342.35749507 -34673.09056018 entropy T*S EENTRO = -0.05263154 eigenvalues EBANDS = -2638.54794272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.13731858 eV energy without entropy = -443.08468704 energy(sigma->0) = -443.11977473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1223943E+01 (-0.5234190E-01) number of electron 325.9999754 magnetization augmentation part 9.0248219 magnetization Broyden mixing: rms(total) = 0.11269E+01 rms(broyden)= 0.11256E+01 rms(prec ) = 0.12248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 2.8234 2.8234 2.4866 1.9126 1.9126 1.6939 1.6939 1.2731 1.2731 1.5909 1.5909 1.5479 0.6729 0.6729 1.2724 1.0242 1.0242 0.5708 0.5708 0.7849 0.7849 0.7933 0.4673 0.4673 0.6597 0.6597 0.6620 0.5735 0.5735 0.1975 0.1975 0.1460 0.4345 0.3476 0.3476 0.1706 0.0039 0.0039 0.0549 0.0549 0.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37699.83134759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.46464874 PAW double counting = 35116.70625646 -34447.40535689 entropy T*S EENTRO = -0.10117449 eigenvalues EBANDS = -2627.57901251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.91337589 eV energy without entropy = -441.81220140 energy(sigma->0) = -441.87965106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1502327E+00 (-0.5805090E-02) number of electron 325.9999753 magnetization augmentation part 9.0334526 magnetization Broyden mixing: rms(total) = 0.12034E+01 rms(broyden)= 0.12033E+01 rms(prec ) = 0.13125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 2.8549 2.8549 2.5002 2.0600 2.0600 1.7303 1.7303 1.2541 1.2541 1.6171 1.6171 0.6933 0.6933 1.0938 1.0938 1.2768 1.2423 0.8300 0.8300 0.5491 0.5491 0.7062 0.7062 0.7098 0.7098 0.4792 0.4792 0.5570 0.5570 0.1843 0.1310 0.1310 0.5056 0.3910 0.3273 0.3273 0.0042 0.0042 0.0415 0.0415 0.1405 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37698.31325354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33386309 PAW double counting = 35015.06918365 -34345.71763088 entropy T*S EENTRO = -0.10326902 eigenvalues EBANDS = -2629.16511228 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06360860 eV energy without entropy = -441.96033958 energy(sigma->0) = -442.02918559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.5661004E-01 (-0.6281484E-02) number of electron 325.9999754 magnetization augmentation part 9.0770395 magnetization Broyden mixing: rms(total) = 0.98812E+00 rms(broyden)= 0.98794E+00 rms(prec ) = 0.10756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 2.8728 2.8728 2.5329 2.0455 2.0455 1.6591 1.6591 1.2944 1.2944 1.6430 1.6430 0.9183 0.9183 1.2957 1.2957 1.2442 1.2442 0.8582 0.8582 0.6283 0.6283 0.4381 0.4381 0.7048 0.7048 0.6727 0.6727 0.6628 0.6628 0.4923 0.4923 0.1694 0.1694 0.5161 0.3950 0.1248 0.1968 0.1968 0.0036 0.0036 0.1040 0.1040 0.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37698.62483233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30479653 PAW double counting = 34990.97753148 -34321.61042135 entropy T*S EENTRO = -0.10350335 eigenvalues EBANDS = -2628.78317992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.00699856 eV energy without entropy = -441.90349521 energy(sigma->0) = -441.97249744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5180445E-01 (-0.2345389E-01) number of electron 325.9999757 magnetization augmentation part 9.1550584 magnetization Broyden mixing: rms(total) = 0.52161E+00 rms(broyden)= 0.51934E+00 rms(prec ) = 0.56407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9113 2.9315 2.9315 2.5406 2.0495 1.3660 1.3660 1.4897 1.4897 1.7858 1.5750 1.5750 1.6095 1.6095 0.5720 0.5720 1.2056 0.9266 0.9266 1.0703 0.5353 0.5353 0.8429 0.8429 0.6747 0.6747 0.8146 0.7047 0.7047 0.2714 0.2714 0.1598 0.4326 0.4326 0.1573 0.1573 0.0037 0.0037 0.0974 0.0974 0.0301 0.5364 0.5364 0.4586 0.5268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.26112434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25115402 PAW double counting = 34979.61285307 -34310.23214045 entropy T*S EENTRO = -0.08302846 eigenvalues EBANDS = -2627.07551833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.95519411 eV energy without entropy = -441.87216566 energy(sigma->0) = -441.92751796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.8095520E-01 (-0.1583939E-02) number of electron 325.9999758 magnetization augmentation part 9.1757048 magnetization Broyden mixing: rms(total) = 0.39132E+00 rms(broyden)= 0.39063E+00 rms(prec ) = 0.42418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9174 2.9738 1.2699 2.3929 2.3929 2.0993 1.1064 1.1064 1.4009 1.4009 1.5830 1.5830 1.5524 1.5524 1.1548 1.1548 1.1059 1.1059 1.1731 1.1731 0.6765 0.6765 0.3649 0.3649 0.1678 0.4423 0.4423 0.6543 0.6543 0.4824 0.4824 0.4947 0.4703 0.4703 0.0015 0.0210 0.0210 0.0773 0.0773 0.1015 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.19270168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20239758 PAW double counting = 34989.57738119 -34320.20795638 entropy T*S EENTRO = -0.07179056 eigenvalues EBANDS = -2626.17608984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.03614932 eV energy without entropy = -441.96435875 energy(sigma->0) = -442.01221913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1526336E+00 (-0.4441376E-01) number of electron 325.9999754 magnetization augmentation part 9.0867891 magnetization Broyden mixing: rms(total) = 0.10294E+01 rms(broyden)= 0.10280E+01 rms(prec ) = 0.11211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9328 2.6221 2.3858 2.3858 1.3849 2.0805 2.0805 1.6314 1.6314 1.2725 1.2725 1.2452 1.2452 1.5969 1.3996 1.3032 1.3032 1.1873 1.1873 1.0890 0.7703 0.7703 0.5864 0.5864 0.4040 0.4040 0.6503 0.1403 0.3940 0.3940 0.1554 0.1554 0.0175 0.0175 0.0018 0.1467 0.1467 0.5832 0.3499 0.2779 0.5022 0.4858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37699.65795637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16804656 PAW double counting = 35070.34264807 -34400.98828196 entropy T*S EENTRO = -0.10850028 eigenvalues EBANDS = -2627.77734930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.18878290 eV energy without entropy = -442.08028262 energy(sigma->0) = -442.15261614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.1730299E+00 (-0.2664847E-01) number of electron 325.9999757 magnetization augmentation part 9.1342093 magnetization Broyden mixing: rms(total) = 0.60038E+00 rms(broyden)= 0.59949E+00 rms(prec ) = 0.64988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 2.4240 2.4240 2.4291 1.5811 1.5811 2.0985 2.0985 1.7547 1.7547 1.3156 1.3156 1.5912 0.6596 1.4839 0.8047 0.8047 1.0824 1.0824 1.0889 1.0889 1.0912 0.5786 0.5786 0.6702 0.6702 0.6865 0.6865 0.1450 0.5519 0.3988 0.3988 0.0126 0.0126 0.0017 0.1239 0.1239 0.3340 0.3340 0.1380 0.2071 0.3637 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37699.84607620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20425748 PAW double counting = 35077.23483163 -34407.86711335 entropy T*S EENTRO = -0.08799125 eigenvalues EBANDS = -2627.48627169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.01575301 eV energy without entropy = -441.92776176 energy(sigma->0) = -441.98642259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.4835956E-01 (-0.3347725E-03) number of electron 325.9999757 magnetization augmentation part 9.1364089 magnetization Broyden mixing: rms(total) = 0.62935E+00 rms(broyden)= 0.62935E+00 rms(prec ) = 0.68327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 2.1743 2.1743 2.6282 2.4988 2.4988 2.1526 1.9538 0.6680 1.6158 1.6158 1.2882 1.2882 1.5909 0.9531 0.9531 1.2747 1.1353 1.1353 1.0708 1.0708 1.0904 0.7647 0.7647 0.6553 0.6553 0.2076 0.2076 0.5019 0.5019 0.0617 0.0014 0.0395 0.0395 0.1236 0.1236 0.3098 0.3098 0.3930 0.3930 0.5779 0.4001 0.4001 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37699.95946032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17557507 PAW double counting = 35065.24210363 -34395.87225159 entropy T*S EENTRO = -0.09089547 eigenvalues EBANDS = -2627.39179427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06411257 eV energy without entropy = -441.97321710 energy(sigma->0) = -442.03381408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.2185991E-01 (-0.3266786E-02) number of electron 325.9999758 magnetization augmentation part 9.1721475 magnetization Broyden mixing: rms(total) = 0.43913E+00 rms(broyden)= 0.43872E+00 rms(prec ) = 0.47555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 3.0080 2.5128 2.5128 2.1355 2.1355 2.0391 2.0391 1.6068 1.6068 1.7555 1.7555 1.2787 1.2787 0.5439 0.5439 0.8316 0.8316 1.1940 1.0870 1.0870 0.9258 0.9258 0.9688 0.9688 0.7442 0.7442 0.5690 0.5690 0.0902 0.1660 0.1660 0.3958 0.3958 0.4501 0.4501 0.0011 0.0167 0.1356 0.1356 0.0861 0.1815 0.3986 0.3986 0.4541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.78570223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16530288 PAW double counting = 35048.59387744 -34379.22407029 entropy T*S EENTRO = -0.07513068 eigenvalues EBANDS = -2626.54914016 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.04225266 eV energy without entropy = -441.96712198 energy(sigma->0) = -442.01720910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1709817E-01 (-0.1144469E-02) number of electron 325.9999758 magnetization augmentation part 9.1928503 magnetization Broyden mixing: rms(total) = 0.31394E+00 rms(broyden)= 0.31356E+00 rms(prec ) = 0.33906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 3.1851 2.3748 2.3748 1.3329 1.9507 1.9507 1.9623 1.9623 1.4532 1.4532 1.5121 1.5121 1.2451 1.2451 1.0193 0.6637 0.6637 0.3019 0.8518 0.8518 0.7814 0.7814 0.3943 0.3943 0.7359 0.7359 0.7034 0.5841 0.5841 0.4413 0.4413 0.4824 0.0707 0.2369 0.2369 0.0014 0.0767 0.0767 0.0244 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.45394335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15099095 PAW double counting = 35044.03629401 -34374.66538046 entropy T*S EENTRO = -0.06178678 eigenvalues EBANDS = -2625.89813560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.05935083 eV energy without entropy = -441.99756406 energy(sigma->0) = -442.03875524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1090039E-01 (-0.1747873E-02) number of electron 325.9999759 magnetization augmentation part 9.2170256 magnetization Broyden mixing: rms(total) = 0.14989E+00 rms(broyden)= 0.14866E+00 rms(prec ) = 0.15774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9328 3.1003 1.5466 2.3702 2.3702 1.8939 1.8939 1.9764 1.9764 1.5425 1.5425 1.0169 1.0169 1.2966 1.2966 0.5835 0.5835 0.6596 0.6596 0.2310 1.0218 0.5825 0.5825 0.8739 0.8739 0.7772 0.7772 0.7369 0.7369 0.0517 0.0015 0.0130 0.0662 0.1760 0.1760 0.6554 0.5175 0.5175 0.3171 0.3171 0.4573 0.4573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.18929528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13600881 PAW double counting = 35036.70379156 -34367.32858924 entropy T*S EENTRO = -0.03635153 eigenvalues EBANDS = -2625.18842592 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.07025122 eV energy without entropy = -442.03389969 energy(sigma->0) = -442.05813404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2270629E-01 (-0.1277594E-03) number of electron 325.9999759 magnetization augmentation part 9.2121728 magnetization Broyden mixing: rms(total) = 0.17846E+00 rms(broyden)= 0.17845E+00 rms(prec ) = 0.19013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9529 3.0668 1.5679 2.3397 2.3397 1.9624 1.9624 1.9993 1.9993 1.2511 1.2511 1.5360 1.5360 1.1122 1.1122 1.2885 1.2885 0.4093 0.4093 0.6326 0.6326 1.0455 0.8778 0.8778 0.8067 0.8067 0.2092 0.7113 0.7113 0.6816 0.6816 0.5015 0.5015 0.4092 0.4092 0.4203 0.2436 0.2436 0.0468 0.0003 0.0528 0.0528 0.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.21063595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12893590 PAW double counting = 35036.52031028 -34367.14791717 entropy T*S EENTRO = -0.04067999 eigenvalues EBANDS = -2625.17558096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09295751 eV energy without entropy = -442.05227751 energy(sigma->0) = -442.07939751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4577235E-03 (-0.2738389E-04) number of electron 325.9999759 magnetization augmentation part 9.2086015 magnetization Broyden mixing: rms(total) = 0.19201E+00 rms(broyden)= 0.19200E+00 rms(prec ) = 0.20490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 3.1063 1.5597 2.2778 2.2778 1.9316 1.9316 2.0370 2.0370 1.2320 1.2320 1.6456 1.2408 1.2408 1.4933 0.7501 0.7501 1.1683 1.1683 1.1648 0.4843 0.4843 0.8711 0.8711 0.7847 0.7847 0.5714 0.5714 0.1202 0.7278 0.7278 0.6448 0.6448 0.0525 0.4083 0.4083 0.0018 0.0274 0.0823 0.2274 0.2274 0.1965 0.5656 0.4205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.46510705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13824570 PAW double counting = 35044.31645253 -34374.95029396 entropy T*S EENTRO = -0.04240686 eigenvalues EBANDS = -2624.92291598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09341523 eV energy without entropy = -442.05100838 energy(sigma->0) = -442.07927961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2120543E-02 (-0.2489557E-04) number of electron 325.9999759 magnetization augmentation part 9.2116895 magnetization Broyden mixing: rms(total) = 0.18034E+00 rms(broyden)= 0.18034E+00 rms(prec ) = 0.19216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 3.1074 1.0842 1.0842 2.1964 2.1964 2.0491 2.0491 1.3747 1.3747 1.7326 1.7326 1.4141 1.4141 1.6657 1.3830 1.2677 1.1771 1.1771 0.7065 0.7065 0.9068 0.9068 0.3832 0.3832 0.5433 0.5433 0.8441 0.8441 0.7100 0.7100 0.6716 0.6217 0.6217 0.5189 0.3970 0.3970 0.0605 0.2994 0.2515 0.1301 0.1301 0.0021 0.0428 0.0428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.72913209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14685156 PAW double counting = 35044.94891501 -34375.58609062 entropy T*S EENTRO = -0.04071068 eigenvalues EBANDS = -2624.66373826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09129469 eV energy without entropy = -442.05058401 energy(sigma->0) = -442.07772446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1058797E-02 (-0.1085632E-04) number of electron 325.9999759 magnetization augmentation part 9.2112940 magnetization Broyden mixing: rms(total) = 0.18690E+00 rms(broyden)= 0.18690E+00 rms(prec ) = 0.19923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 2.9483 2.2481 2.2481 2.1375 1.1573 1.1573 1.7566 1.7566 1.7393 1.7393 1.7476 1.2019 1.2019 0.5437 0.5437 1.2002 1.2002 1.1600 0.7640 0.7640 1.0377 0.7917 0.7656 0.7656 0.6432 0.6432 0.5904 0.5904 0.5925 0.5925 0.4112 0.4112 0.2073 0.2073 0.0408 0.0563 0.0563 0.0000 0.1467 0.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.82696967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15158355 PAW double counting = 35043.34692001 -34373.98500120 entropy T*S EENTRO = -0.04156946 eigenvalues EBANDS = -2624.56992709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09235349 eV energy without entropy = -442.05078402 energy(sigma->0) = -442.07849700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1283895E-01 (-0.2268441E-02) number of electron 325.9999758 magnetization augmentation part 9.1837053 magnetization Broyden mixing: rms(total) = 0.37536E+00 rms(broyden)= 0.37490E+00 rms(prec ) = 0.40493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 3.0135 2.3072 2.3072 2.2791 2.1108 2.1108 1.4271 1.4271 1.7283 1.7283 1.6733 1.1969 1.1969 0.4404 0.4404 1.2597 1.2597 1.1512 0.3285 0.3285 0.8151 0.8151 1.0116 0.5735 0.5735 0.6582 0.6582 0.0110 0.0110 0.0001 0.0718 0.1461 0.3305 0.3305 0.8083 0.7050 0.7050 0.3907 0.3907 0.5677 0.5677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.33142876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17343716 PAW double counting = 35055.86099303 -34386.51170750 entropy T*S EENTRO = -0.06637177 eigenvalues EBANDS = -2625.06272498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10519243 eV energy without entropy = -442.03882067 energy(sigma->0) = -442.08306851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 92) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) : 0.1926531E-01 (-0.8083066E-04) number of electron 325.9999758 magnetization augmentation part 9.1799177 magnetization Broyden mixing: rms(total) = 0.39648E+00 rms(broyden)= 0.39644E+00 rms(prec ) = 0.42860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 2.9443 2.4420 2.4420 2.3297 2.3297 2.1058 1.8027 1.8027 1.4222 1.4222 0.8160 1.5953 1.2069 1.2069 1.2329 1.2329 1.1563 0.7948 0.7948 0.4045 0.4045 0.8096 0.8096 0.8724 0.8724 0.5431 0.5431 0.7097 0.7097 0.1290 0.1290 0.6073 0.5167 0.3901 0.3901 0.3528 0.0004 0.0046 0.0414 0.1366 0.1366 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.18884505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19236649 PAW double counting = 35058.32576679 -34388.97781064 entropy T*S EENTRO = -0.06909909 eigenvalues EBANDS = -2625.20091600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.08592712 eV energy without entropy = -442.01682803 energy(sigma->0) = -442.06289409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 93) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1077292E-02 (-0.4353064E-03) number of electron 325.9999757 magnetization augmentation part 9.1665629 magnetization Broyden mixing: rms(total) = 0.47470E+00 rms(broyden)= 0.47462E+00 rms(prec ) = 0.51420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 2.9870 2.9870 2.8816 2.3196 2.3196 1.8564 1.8564 1.4161 1.4161 2.0781 1.8434 1.2455 1.2455 0.4261 0.4261 1.1980 1.1980 1.0338 1.0338 1.1418 1.0566 0.7446 0.7446 0.4270 0.4270 0.7680 0.7680 0.5380 0.5380 0.6957 0.6957 0.5462 0.5462 0.3637 0.3637 0.0116 0.0004 0.0137 0.1449 0.0715 0.2849 0.4051 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.83042628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20670537 PAW double counting = 35068.95723055 -34399.61325237 entropy T*S EENTRO = -0.07745581 eigenvalues EBANDS = -2625.56241625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.08700441 eV energy without entropy = -442.00954860 energy(sigma->0) = -442.06118581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 94) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.8487379E-03 (-0.5418273E-03) number of electron 325.9999757 magnetization augmentation part 9.1523775 magnetization Broyden mixing: rms(total) = 0.55801E+00 rms(broyden)= 0.55793E+00 rms(prec ) = 0.60555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.7870 2.7870 2.8696 1.5147 1.5147 2.3058 2.3058 1.9633 1.9633 2.0580 0.8341 1.8617 1.4450 1.4450 1.1634 1.1634 0.9135 0.9135 1.1806 0.2317 1.0623 0.9334 0.9334 0.3301 0.3301 0.5734 0.5734 0.7770 0.7770 0.7840 0.6198 0.6198 0.6474 0.6474 0.0653 0.0143 0.0004 0.3340 0.3340 0.0858 0.1451 0.3042 0.3804 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.31039091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22419665 PAW double counting = 35080.11028087 -34410.77103082 entropy T*S EENTRO = -0.08601386 eigenvalues EBANDS = -2626.08580799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.08615567 eV energy without entropy = -442.00014181 energy(sigma->0) = -442.05748439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 95) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3243641E-02 (-0.4046432E-03) number of electron 325.9999757 magnetization augmentation part 9.1387050 magnetization Broyden mixing: rms(total) = 0.62756E+00 rms(broyden)= 0.62751E+00 rms(prec ) = 0.68212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.8233 2.8233 2.5262 2.1598 2.1598 2.0796 2.0796 1.5314 1.5314 1.6568 1.6568 1.6666 1.6666 1.3651 0.7112 0.7112 0.9930 0.9930 0.9845 0.8990 0.8990 0.4297 0.4297 0.7580 0.7580 0.5776 0.5776 0.1307 0.1307 0.0146 0.0107 0.0583 0.1337 0.1694 0.6216 0.6216 0.3988 0.3988 0.4296 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.77938443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23523103 PAW double counting = 35089.68216064 -34420.34467623 entropy T*S EENTRO = -0.09338388 eigenvalues EBANDS = -2626.61546954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.08291203 eV energy without entropy = -441.98952816 energy(sigma->0) = -442.05178407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 96) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1245214E-01 (-0.1962075E-02) number of electron 325.9999756 magnetization augmentation part 9.1163283 magnetization Broyden mixing: rms(total) = 0.76832E+00 rms(broyden)= 0.76818E+00 rms(prec ) = 0.83682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 2.7216 2.7216 2.5269 2.2328 2.2328 2.1301 1.5822 1.5822 1.7841 1.7841 1.7662 1.7662 1.6262 0.6519 0.6519 1.2818 0.9998 0.9998 0.5934 0.5934 0.9914 0.9914 0.9071 0.1203 0.1203 0.5877 0.5877 0.0074 0.0117 0.0616 0.1268 0.1870 0.7407 0.7407 0.4037 0.4037 0.5275 0.5275 0.4369 0.6292 0.6292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.22913065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24466022 PAW double counting = 35089.57032886 -34420.23605658 entropy T*S EENTRO = -0.10419886 eigenvalues EBANDS = -2627.17357753 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.09536418 eV energy without entropy = -441.99116531 energy(sigma->0) = -442.06063122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 97) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.3534551E-01 (-0.5363883E-03) number of electron 325.9999756 magnetization augmentation part 9.1246160 magnetization Broyden mixing: rms(total) = 0.70000E+00 rms(broyden)= 0.69999E+00 rms(prec ) = 0.76225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 2.6513 2.6513 2.6258 2.0659 2.0659 1.8684 1.8684 1.5715 1.5715 2.0763 1.7894 1.7894 1.6809 1.0935 1.0935 0.6665 0.6665 1.2869 1.0311 1.0311 0.8930 0.8930 0.0824 0.9072 0.0010 0.0618 0.0618 0.1582 0.1582 0.1100 0.1917 0.5623 0.5623 0.7485 0.7485 0.4042 0.4042 0.5344 0.5344 0.4519 0.6089 0.6089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.25435903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24903515 PAW double counting = 35081.54353678 -34412.20322525 entropy T*S EENTRO = -0.10096960 eigenvalues EBANDS = -2627.12664712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06001867 eV energy without entropy = -441.95904907 energy(sigma->0) = -442.02636213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 98) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1124229E-01 (-0.9428161E-04) number of electron 325.9999756 magnetization augmentation part 9.1214542 magnetization Broyden mixing: rms(total) = 0.72875E+00 rms(broyden)= 0.72874E+00 rms(prec ) = 0.79392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 2.5188 2.5188 2.5942 1.8808 1.8808 2.1297 2.1297 2.1011 2.1011 1.5446 1.5446 1.5691 1.5691 0.7897 0.7897 1.0689 1.0689 1.1833 1.1833 0.9097 0.9097 0.5967 0.5967 0.8706 0.8706 0.8105 0.8105 0.0118 0.0085 0.1936 0.1936 0.0794 0.1690 0.1690 0.2157 0.4189 0.4189 0.5600 0.5600 0.4843 0.4843 0.6200 0.6200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.06156892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24400498 PAW double counting = 35077.71300464 -34408.37161281 entropy T*S EENTRO = -0.10319697 eigenvalues EBANDS = -2627.32450226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.07126096 eV energy without entropy = -441.96806399 energy(sigma->0) = -442.03686197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 99) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.8843090E-02 (-0.1113369E-03) number of electron 325.9999756 magnetization augmentation part 9.1261372 magnetization Broyden mixing: rms(total) = 0.69678E+00 rms(broyden)= 0.69678E+00 rms(prec ) = 0.75899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 2.7556 2.7556 2.6725 2.2873 2.2873 1.8277 1.8277 1.5200 1.5200 1.7728 1.7728 1.4043 1.4043 1.6485 1.6485 1.3464 0.6484 0.6484 1.0605 1.0605 0.8911 0.8911 0.1448 0.8574 0.8574 0.7565 0.7565 0.0016 0.1402 0.1402 0.0737 0.0737 0.1323 0.1655 0.8446 0.4243 0.4243 0.5902 0.5902 0.4791 0.4791 0.6501 0.5823 0.5823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.00723281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23882975 PAW double counting = 35070.07677542 -34400.73113903 entropy T*S EENTRO = -0.10162608 eigenvalues EBANDS = -2627.37063550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06241787 eV energy without entropy = -441.96079179 energy(sigma->0) = -442.02854251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 100) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4898025E-02 (-0.4820064E-05) number of electron 325.9999756 magnetization augmentation part 9.1263129 magnetization Broyden mixing: rms(total) = 0.69917E+00 rms(broyden)= 0.69917E+00 rms(prec ) = 0.76174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 2.6632 1.7745 1.7745 2.1024 1.9074 1.9074 1.6793 1.6793 1.6820 1.6820 1.8717 1.8717 1.4375 0.2929 1.3041 1.0494 1.0494 0.8586 0.8586 1.0746 0.9325 0.9325 0.2324 0.2324 0.0014 0.0826 0.1621 0.1621 0.8491 0.7601 0.7601 0.2067 0.4884 0.4884 0.5637 0.5637 0.2921 0.5602 0.5602 0.4476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37699.83810108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23037835 PAW double counting = 35063.53420780 -34394.18535770 entropy T*S EENTRO = -0.10216664 eigenvalues EBANDS = -2627.53888700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06731589 eV energy without entropy = -441.96514925 energy(sigma->0) = -442.03326035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 101) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.1195384E+00 (-0.2334550E-01) number of electron 325.9999753 magnetization augmentation part 9.0474543 magnetization Broyden mixing: rms(total) = 0.11578E+01 rms(broyden)= 0.11571E+01 rms(prec ) = 0.12634E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 2.2585 2.0790 2.0790 1.8850 1.8850 1.9846 1.9846 1.5839 1.5839 1.6810 1.6810 1.5843 1.5551 1.5551 1.3805 0.8820 0.8820 1.0415 1.0415 0.9320 0.9320 0.9997 0.1306 0.2407 0.2407 0.6238 0.6238 0.0003 0.0374 0.7842 0.7842 0.1173 0.2259 0.2259 0.5619 0.5619 0.3641 0.3641 0.5915 0.4941 0.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37699.56358903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28471275 PAW double counting = 35160.98846106 -34491.68951269 entropy T*S EENTRO = -0.11324369 eigenvalues EBANDS = -2627.92629303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.18685425 eV energy without entropy = -442.07361056 energy(sigma->0) = -442.14910636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 102) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.1156221E+00 (-0.1760140E-02) number of electron 325.9999754 magnetization augmentation part 9.0669380 magnetization Broyden mixing: rms(total) = 0.10221E+01 rms(broyden)= 0.10221E+01 rms(prec ) = 0.11147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9850 2.0022 2.0022 2.1334 2.1334 2.1525 2.1525 1.4513 1.4513 1.7575 1.7575 1.5007 1.5007 1.5485 1.5485 1.4165 1.1457 1.1457 0.8534 0.8534 1.0043 1.0043 0.1131 0.2445 0.2445 0.6984 0.6984 0.0059 0.0059 0.8944 0.8106 0.8106 0.1212 0.2503 0.2503 0.5865 0.5865 0.2411 0.2975 0.4783 0.4783 0.5720 0.4644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.24783348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32677239 PAW double counting = 35170.26010770 -34500.95883378 entropy T*S EENTRO = -0.11137894 eigenvalues EBANDS = -2627.17267640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.07123214 eV energy without entropy = -441.95985320 energy(sigma->0) = -442.03410583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 103) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.6761164E-01 (-0.1074340E-01) number of electron 325.9999756 magnetization augmentation part 9.1197205 magnetization Broyden mixing: rms(total) = 0.70505E+00 rms(broyden)= 0.70445E+00 rms(prec ) = 0.76757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9835 1.9245 1.9245 2.1200 2.1200 2.1594 2.1594 1.4564 1.4564 1.8628 1.8628 1.6125 1.6125 1.4734 1.4734 1.4267 1.1377 1.1377 0.7816 0.7816 1.0910 1.0910 0.9956 0.6970 0.6970 0.8250 0.8250 0.2259 0.2259 0.0959 0.4213 0.4213 0.6211 0.6211 0.0003 0.0552 0.1080 0.6317 0.4835 0.4835 0.4002 0.2712 0.2712 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.83625409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28958645 PAW double counting = 35133.36108839 -34464.03840182 entropy T*S EENTRO = -0.10111953 eigenvalues EBANDS = -2626.51113028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.00362050 eV energy without entropy = -441.90250097 energy(sigma->0) = -441.96991399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 104) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6167681E-01 (-0.3016870E-03) number of electron 325.9999756 magnetization augmentation part 9.1195505 magnetization Broyden mixing: rms(total) = 0.73531E+00 rms(broyden)= 0.73529E+00 rms(prec ) = 0.80152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 2.5252 2.0094 2.0094 2.2452 2.2452 2.1300 1.4461 1.4461 1.8156 1.8156 1.8633 1.8633 1.5594 1.3652 1.3652 1.1858 1.1858 0.8288 0.8288 1.0743 1.0743 1.1094 0.7557 0.7557 0.2516 0.2516 0.0504 0.0004 0.8579 0.8579 0.0737 0.7966 0.5529 0.5529 0.6139 0.6139 0.6344 0.1452 0.4800 0.4800 0.2931 0.2931 0.4069 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37700.82691799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26114352 PAW double counting = 35130.83991173 -34461.52125721 entropy T*S EENTRO = -0.10336993 eigenvalues EBANDS = -2626.54741781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06529731 eV energy without entropy = -441.96192738 energy(sigma->0) = -442.03084067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 105) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4386247E-02 (-0.4035331E-03) number of electron 325.9999756 magnetization augmentation part 9.1279257 magnetization Broyden mixing: rms(total) = 0.67410E+00 rms(broyden)= 0.67407E+00 rms(prec ) = 0.73441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 2.6261 2.3105 2.3105 1.9314 1.9314 2.1538 2.1538 2.1133 1.3909 1.3909 0.4003 1.7202 1.4559 1.4559 1.3268 1.3268 0.8767 0.8767 0.9730 0.9730 0.3695 0.3695 1.0519 0.0095 0.0105 0.0764 0.1540 0.8705 0.8705 0.7826 0.7826 0.6691 0.6691 0.4101 0.4101 0.4282 0.5835 0.5835 0.5642 0.5642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.51545442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26847392 PAW double counting = 35140.15003770 -34470.83718529 entropy T*S EENTRO = -0.09950876 eigenvalues EBANDS = -2625.85988460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.06091106 eV energy without entropy = -441.96140230 energy(sigma->0) = -442.02774148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 106) --------------------------------------- eigenvalue-minimisations : 2388 total energy-change (2. order) :-0.6039044E-01 (-0.6627194E-02) number of electron 325.9999755 magnetization augmentation part 9.0934576 magnetization Broyden mixing: rms(total) = 0.91656E+00 rms(broyden)= 0.91635E+00 rms(prec ) = 0.99887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 2.6276 2.0596 2.0596 2.2211 2.2211 2.1584 2.1584 2.1207 1.4159 1.4159 1.7324 1.7324 1.5166 1.3824 1.3824 0.3315 0.9198 0.9198 0.9673 0.9673 0.4019 0.4019 0.0351 0.0018 0.0743 1.0376 0.7785 0.7785 0.1529 0.8093 0.8093 0.8724 0.8724 0.3682 0.3682 0.3820 0.5956 0.5956 0.5762 0.5762 0.5504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37701.96304204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29072550 PAW double counting = 35197.52318831 -34528.23408186 entropy T*S EENTRO = -0.10948127 eigenvalues EBANDS = -2625.46122053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.12130151 eV energy without entropy = -442.01182023 energy(sigma->0) = -442.08480775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 107) --------------------------------------- eigenvalue-minimisations : 1900 total energy-change (2. order) : 0.7744893E-01 (-0.5092809E-02) number of electron 325.9999756 magnetization augmentation part 9.1185733 magnetization Broyden mixing: rms(total) = 0.71115E+00 rms(broyden)= 0.71099E+00 rms(prec ) = 0.77436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 2.6652 2.1992 2.1992 2.1075 2.1075 2.1972 2.1972 2.1970 1.9711 1.9711 1.3805 1.3805 0.4813 1.3881 1.3881 1.4405 0.9557 0.9557 0.9460 0.9460 1.0544 1.0544 0.4512 0.4512 0.0008 0.0256 0.0757 0.7480 0.7480 0.1822 0.8206 0.8206 0.3626 0.3626 0.6343 0.6343 0.5097 0.5097 0.4665 0.5981 0.5981 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.37413877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28968531 PAW double counting = 35174.71366130 -34505.40779863 entropy T*S EENTRO = -0.10192584 eigenvalues EBANDS = -2624.99594633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.04385258 eV energy without entropy = -441.94192674 energy(sigma->0) = -442.00987730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 108) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.8594895E-02 (-0.4497238E-02) number of electron 325.9999757 magnetization augmentation part 9.1539224 magnetization Broyden mixing: rms(total) = 0.48172E+00 rms(broyden)= 0.48115E+00 rms(prec ) = 0.52351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0799 2.6653 2.3428 2.3428 2.2875 2.2875 2.1622 2.1298 2.1298 1.9548 1.9548 1.3585 1.3585 0.4505 1.3967 1.3967 1.3582 1.0862 1.0862 0.9382 0.9382 0.0093 0.0093 0.3747 0.3747 0.0830 1.0706 1.0706 0.1658 0.7895 0.7895 0.8622 0.8622 0.8036 0.8036 0.4038 0.4038 0.5970 0.5970 0.4453 0.4453 0.6021 0.6021 0.6471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37702.85612305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25034484 PAW double counting = 35152.62552648 -34483.30227412 entropy T*S EENTRO = -0.08458492 eigenvalues EBANDS = -2624.50075729 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.03525768 eV energy without entropy = -441.95067276 energy(sigma->0) = -442.00706271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 109) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2001373E-01 (-0.2213656E-02) number of electron 325.9999758 magnetization augmentation part 9.1868767 magnetization Broyden mixing: rms(total) = 0.28736E+00 rms(broyden)= 0.28649E+00 rms(prec ) = 0.31110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0900 2.7307 2.5423 2.5423 2.2263 2.2263 2.1601 2.0840 2.0840 1.9499 1.9499 1.4080 1.4080 0.4385 1.4621 1.4621 1.3638 1.1444 1.1444 0.9160 0.9160 0.3798 0.3798 1.0220 1.0220 1.1153 0.0181 0.0063 1.0143 0.7933 0.7933 0.0864 0.1598 0.8055 0.8055 0.4063 0.4063 0.3697 0.4292 0.5985 0.5985 0.6289 0.6289 0.6672 0.6672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37703.45353740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21187529 PAW double counting = 35134.74870468 -34465.41446494 entropy T*S EENTRO = -0.06323003 eigenvalues EBANDS = -2623.91722940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.05527141 eV energy without entropy = -441.99204138 energy(sigma->0) = -442.03419473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 110) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2363683E-01 (-0.1748741E-02) number of electron 325.9999759 magnetization augmentation part 9.2146907 magnetization Broyden mixing: rms(total) = 0.11244E+00 rms(broyden)= 0.11052E+00 rms(prec ) = 0.11937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 2.9652 2.1802 2.1802 2.4756 2.4756 2.3581 2.3581 0.4911 2.1312 1.4893 1.4893 1.6410 1.6410 1.5239 1.5239 0.9471 0.9471 1.1464 1.1464 0.0357 0.0035 0.0623 0.2036 0.2036 0.9999 0.9999 0.9962 0.6921 0.6921 0.3218 0.4936 0.4936 0.4391 0.4391 0.7447 0.7447 0.7302 0.7302 0.6837 0.6074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.05117131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18089860 PAW double counting = 35129.50843655 -34460.16502281 entropy T*S EENTRO = -0.03775499 eigenvalues EBANDS = -2623.34690466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.07890824 eV energy without entropy = -442.04115325 energy(sigma->0) = -442.06632324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 111) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.2264055E-01 (-0.9986577E-04) number of electron 325.9999759 magnetization augmentation part 9.2100603 magnetization Broyden mixing: rms(total) = 0.11172E+00 rms(broyden)= 0.11164E+00 rms(prec ) = 0.12070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 3.3804 2.5379 2.5379 1.9701 1.9701 2.3284 2.1925 2.1925 1.8326 1.8326 0.3778 1.6497 1.6497 1.2639 1.2639 1.3071 1.3071 0.9662 0.9662 0.0486 0.0242 0.0554 1.0132 0.9830 0.9830 0.4165 0.4165 0.3165 0.3165 0.2606 0.7035 0.7035 0.7881 0.7881 0.4040 0.7506 0.5647 0.5647 0.6580 0.6580 0.5916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.04704501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17549807 PAW double counting = 35143.80226335 -34474.46375055 entropy T*S EENTRO = -0.03811392 eigenvalues EBANDS = -2623.36301111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10154879 eV energy without entropy = -442.06343487 energy(sigma->0) = -442.08884415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 112) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2513147E-02 (-0.2514097E-03) number of electron 325.9999759 magnetization augmentation part 9.2172414 magnetization Broyden mixing: rms(total) = 0.66816E-01 rms(broyden)= 0.66594E-01 rms(prec ) = 0.71819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1175 3.4573 2.5914 2.5914 1.8246 1.8246 2.3432 2.1720 2.1720 1.8807 1.8807 0.3832 1.6060 1.6060 1.5127 1.5127 1.2038 1.2038 1.0608 1.0608 0.9027 0.9027 0.0532 0.0412 0.0412 1.0200 1.0200 1.0095 0.2762 0.2762 0.2176 0.6884 0.6884 0.7432 0.7432 0.3144 0.7550 0.6772 0.6772 0.5711 0.5711 0.4079 0.4493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.41582529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18195787 PAW double counting = 35153.39414917 -34484.06154527 entropy T*S EENTRO = -0.03100634 eigenvalues EBANDS = -2623.00440246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10406193 eV energy without entropy = -442.07305560 energy(sigma->0) = -442.09372649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 113) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3152991E-02 (-0.5702082E-04) number of electron 325.9999759 magnetization augmentation part 9.2209594 magnetization Broyden mixing: rms(total) = 0.42647E-01 rms(broyden)= 0.42484E-01 rms(prec ) = 0.45784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1369 3.5073 2.6432 2.4709 2.4709 1.7554 1.7554 2.3314 2.1331 2.1331 1.8286 1.8286 1.7157 1.7157 0.3947 1.4720 1.1603 1.1603 1.2818 1.2818 0.9493 0.9493 0.0571 1.0406 1.0406 0.0107 0.0610 0.9533 0.2789 0.2789 0.4580 0.4580 0.2686 0.6579 0.6579 0.7355 0.7355 0.4132 0.7557 0.7029 0.7029 0.5369 0.5369 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.42708609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17784451 PAW double counting = 35146.05607123 -34476.72068558 entropy T*S EENTRO = -0.02651976 eigenvalues EBANDS = -2622.99944962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10721493 eV energy without entropy = -442.08069516 energy(sigma->0) = -442.09837501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 114) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1452646E-02 (-0.2073249E-04) number of electron 325.9999759 magnetization augmentation part 9.2199979 magnetization Broyden mixing: rms(total) = 0.35546E-01 rms(broyden)= 0.35513E-01 rms(prec ) = 0.38077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 3.1335 2.7305 2.5629 2.5629 1.7338 1.7338 2.2737 2.1540 2.1540 1.8741 1.8741 1.7796 1.7796 0.2661 1.5386 1.2789 1.2789 0.9949 0.9949 1.1344 1.1344 0.1536 0.0136 0.0596 1.0650 1.0650 0.2708 0.2708 0.2298 0.6011 0.6011 0.9535 0.4303 0.4303 0.7515 0.7515 0.4638 0.7346 0.7346 0.6856 0.6856 0.5520 0.5998 0.5998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.20746198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17676062 PAW double counting = 35142.33044069 -34472.99460201 entropy T*S EENTRO = -0.02573404 eigenvalues EBANDS = -2623.22068123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10866757 eV energy without entropy = -442.08293353 energy(sigma->0) = -442.10008956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 115) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3063431E-03 (-0.9835498E-05) number of electron 325.9999759 magnetization augmentation part 9.2200099 magnetization Broyden mixing: rms(total) = 0.30933E-01 rms(broyden)= 0.30924E-01 rms(prec ) = 0.33116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.9182 2.9182 2.3340 2.3340 2.3160 2.0398 2.0398 1.9828 1.7863 1.7863 1.4844 1.4844 1.1648 1.1648 1.2541 1.2541 0.9012 0.9012 0.0261 1.1862 1.1862 0.1033 0.1449 0.2523 0.2523 0.9576 0.9576 1.0893 0.3423 0.3423 0.5866 0.5866 0.7974 0.7974 0.9384 0.5622 0.5622 0.7981 0.7297 0.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37704.09733139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17817636 PAW double counting = 35140.19085406 -34470.85548548 entropy T*S EENTRO = -0.02533677 eigenvalues EBANDS = -2623.33246108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10897392 eV energy without entropy = -442.08363714 energy(sigma->0) = -442.10052832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 116) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1542517E-03 (-0.1099773E-03) number of electron 325.9999759 magnetization augmentation part 9.2198262 magnetization Broyden mixing: rms(total) = 0.12121E-01 rms(broyden)= 0.11994E-01 rms(prec ) = 0.12709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 3.3095 2.7773 2.3717 2.3717 2.3484 2.0656 2.0656 2.0393 1.7369 1.7369 1.3635 1.3635 1.1002 1.1002 1.4193 1.4193 0.9352 0.9352 0.0272 0.2097 0.2097 0.1426 0.1550 1.2028 1.0540 1.0540 0.9417 0.9417 0.5644 0.5644 0.3810 0.3810 0.9238 0.9238 0.8027 0.8027 0.5271 0.5271 0.7518 0.7518 0.6964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37703.68260725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17485867 PAW double counting = 35115.59200394 -34446.25211404 entropy T*S EENTRO = -0.02319153 eigenvalues EBANDS = -2623.75037983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10881966 eV energy without entropy = -442.08562813 energy(sigma->0) = -442.10108915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 117) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3534513E-03 (-0.3379820E-04) number of electron 325.9999759 magnetization augmentation part 9.2193885 magnetization Broyden mixing: rms(total) = 0.15697E-01 rms(broyden)= 0.15665E-01 rms(prec ) = 0.17011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 3.1274 2.9176 2.3994 2.3636 2.1901 2.1901 1.4864 1.4864 1.9413 1.9413 1.7933 1.7933 1.7020 1.7020 0.8165 0.8165 0.9235 0.9235 0.0299 0.0707 1.0772 1.0772 0.1735 0.3098 0.3098 0.3080 0.3080 1.2032 0.5659 0.5659 1.0730 0.9864 0.8300 0.8300 0.8726 0.8726 0.5909 0.5909 0.7729 0.7729 0.5906 0.6784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37703.69548290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17554123 PAW double counting = 35111.59368907 -34442.25368116 entropy T*S EENTRO = -0.02425983 eigenvalues EBANDS = -2623.73758990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10917311 eV energy without entropy = -442.08491329 energy(sigma->0) = -442.10108651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 118) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.4551919E-05 (-0.3165645E-05) number of electron 325.9999759 magnetization augmentation part 9.2193885 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23042.95073618 -Hartree energ DENC = -37703.71386495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17656625 PAW double counting = 35111.23975220 -34441.90003231 entropy T*S EENTRO = -0.02347036 eigenvalues EBANDS = -2623.72073887 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.10917767 eV energy without entropy = -442.08570731 energy(sigma->0) = -442.10135421 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7907 2 -89.8344 3 -89.7879 4 -89.8096 5 -89.9719 6 -89.9538 7 -89.6787 8 -90.1256 9 -89.6874 10 -90.1181 11 -91.0727 12 -89.7631 13 -89.8217 14 -89.7835 15 -89.8891 16 -89.9481 17 -90.0670 18 -89.7980 19 -90.1137 20 -89.8246 21 -90.1271 22 -89.7889 23 -89.8449 24 -89.7907 25 -89.8000 26 -90.1173 27 -90.0201 28 -89.6786 29 -90.1289 30 -89.7074 31 -90.1221 32 -89.7665 33 -89.8227 34 -89.7720 35 -89.8660 36 -89.9571 37 -90.1520 38 -89.8328 39 -90.1139 40 -89.8473 41 -90.1254 42 -90.8857 43 -77.1184 44 -76.8320 45 -76.9049 46 -76.9058 47 -76.7496 48 -76.8487 49 -76.9062 50 -76.9088 51 -76.6259 52 -76.9016 53 -76.8996 54 -76.9060 55 -76.7501 56 -76.8990 57 -76.9069 58 -76.9010 59 -40.0241 60 -40.2082 61 -40.2388 62 -39.9291 63 -43.5650 64 -40.2355 65 -40.2109 66 -40.4738 67 -40.0477 68 -40.2173 69 -40.2360 70 -39.8970 71 -40.2372 72 -40.2046 73 -36.5217 74 -69.9165 75 -80.8637 76 -81.3515 77 -80.8163 78 -80.4996 79 -76.7740 80 -79.2741 E-fermi : -0.7703 XC(G=0): -5.5423 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.9175 2.00000 2 -25.2886 2.00000 3 -24.7542 2.00000 4 -24.4893 2.00000 5 -22.5458 2.00000 6 -21.7664 2.00000 7 -21.6464 2.00000 8 -21.6430 2.00000 9 -21.5996 2.00000 10 -21.2011 2.00000 11 -21.1125 2.00000 12 -21.1118 2.00000 13 -21.1100 2.00000 14 -21.1057 2.00000 15 -21.1053 2.00000 16 -20.9820 2.00000 17 -20.9664 2.00000 18 -20.9099 2.00000 19 -20.6731 2.00000 20 -20.6126 2.00000 21 -20.4652 2.00000 22 -19.9407 2.00000 23 -16.6413 2.00000 24 -12.3363 2.00000 25 -11.7673 2.00000 26 -11.4746 2.00000 27 -11.2796 2.00000 28 -11.2254 2.00000 29 -10.9718 2.00000 30 -10.8317 2.00000 31 -10.7072 2.00000 32 -10.6553 2.00000 33 -10.5050 2.00000 34 -10.3322 2.00000 35 -10.3029 2.00000 36 -10.2010 2.00000 37 -10.1815 2.00000 38 -10.1227 2.00000 39 -10.0397 2.00000 40 -10.0166 2.00000 41 -9.7650 2.00000 42 -9.7302 2.00000 43 -9.6700 2.00000 44 -9.6230 2.00000 45 -9.5983 2.00000 46 -9.5004 2.00000 47 -9.3861 2.00000 48 -9.0924 2.00000 49 -9.0659 2.00000 50 -8.9815 2.00000 51 -8.8496 2.00000 52 -8.7405 2.00000 53 -8.6521 2.00000 54 -8.5542 2.00000 55 -8.3770 2.00000 56 -8.2380 2.00000 57 -8.1722 2.00000 58 -7.9955 2.00000 59 -7.8197 2.00000 60 -7.7693 2.00000 61 -7.6822 2.00000 62 -7.6170 2.00000 63 -7.6096 2.00000 64 -7.5621 2.00000 65 -7.4186 2.00000 66 -7.2872 2.00000 67 -7.1866 2.00000 68 -7.1315 2.00000 69 -7.0540 2.00000 70 -7.0395 2.00000 71 -6.9562 2.00000 72 -6.8684 2.00000 73 -6.7986 2.00000 74 -6.7919 2.00000 75 -6.7209 2.00000 76 -6.6778 2.00000 77 -6.5929 2.00000 78 -6.4203 2.00000 79 -6.3286 2.00000 80 -6.2191 2.00000 81 -6.1483 2.00000 82 -6.0378 2.00000 83 -5.8865 2.00000 84 -5.8495 2.00000 85 -5.8057 2.00000 86 -5.7855 2.00000 87 -5.6947 2.00000 88 -5.6549 2.00000 89 -5.6187 2.00000 90 -5.6144 2.00000 91 -5.5716 2.00000 92 -5.5034 2.00000 93 -5.3657 2.00000 94 -5.3045 2.00000 95 -5.1766 2.00000 96 -5.1408 2.00000 97 -5.0380 2.00000 98 -4.9628 2.00000 99 -4.9526 2.00000 100 -4.9383 2.00000 101 -4.9303 2.00000 102 -4.9136 2.00000 103 -4.7885 2.00000 104 -4.7423 2.00000 105 -4.6824 2.00000 106 -4.6495 2.00000 107 -4.6355 2.00000 108 -4.6273 2.00000 109 -4.5802 2.00000 110 -4.5639 2.00000 111 -4.5227 2.00000 112 -4.4757 2.00000 113 -4.4587 2.00000 114 -4.4463 2.00000 115 -4.3854 2.00000 116 -4.3715 2.00000 117 -4.3374 2.00000 118 -4.1922 2.00000 119 -4.1557 2.00000 120 -4.1384 2.00000 121 -4.0761 2.00000 122 -4.0552 2.00000 123 -4.0473 2.00000 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0.525E+02 -.788E+03 -.335E+03 -.634E+02 0.804E+03 0.379E+03 0.107E+02 -.167E+02 -.446E+02 0.501E-02 0.101E+00 0.515E-01 0.214E+03 -.740E+03 0.447E+01 -.248E+03 0.752E+03 0.598E+01 0.339E+02 -.117E+02 -.104E+02 -.547E-01 0.718E-01 0.197E-03 0.521E+02 -.811E+03 -.878E+02 -.539E+02 0.831E+03 0.899E+02 0.205E+01 -.224E+02 -.241E+01 -.293E-01 0.136E+00 0.516E-01 -.200E+03 -.857E+03 0.258E+03 0.207E+03 0.869E+03 -.266E+03 -.609E+01 -.118E+02 0.730E+01 -.279E-02 0.298E+00 -.933E-02 ----------------------------------------------------------------------------------------------- -.104E+03 0.401E+02 0.266E+02 0.000E+00 0.227E-12 -.114E-12 0.104E+03 -.405E+02 -.268E+02 -.190E+00 0.476E+00 0.224E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50361 7.78484 0.68085 0.002469 -0.002740 0.023526 6.50760 9.75594 4.81630 0.000707 0.011178 0.010475 0.75531 7.78092 2.08915 0.001995 -0.006155 -0.020471 0.75809 9.70697 3.44464 -0.005242 0.009146 -0.012233 6.56840 13.72711 4.74156 0.039658 -0.445571 -0.434151 0.79053 13.61107 3.32014 -0.020606 -0.080176 0.150988 6.49757 11.61397 0.71531 -0.001502 0.039004 -0.000775 6.47571 5.81239 4.79146 0.000275 -0.010252 -0.013831 0.75967 11.60955 2.08563 0.009384 0.004688 -0.006724 0.72751 5.79436 3.40220 0.001161 -0.019462 0.010380 2.67842 16.61267 5.62257 -2.713265 -0.418016 2.884648 6.50592 7.79694 6.11926 -0.001328 0.001379 0.020301 6.50828 9.72406 10.17532 -0.011240 0.008510 0.011252 0.75702 7.81563 7.52164 0.001311 0.003841 -0.023985 0.76526 9.79949 8.80680 0.001668 0.007505 0.011188 6.52484 13.60473 10.29650 0.016562 -0.081360 -0.250615 0.77670 13.72548 8.89790 -0.180579 -0.457276 0.518624 6.51898 11.75640 6.08486 -0.002245 -0.028538 0.004057 6.47559 5.79335 10.21570 0.004712 -0.018604 -0.009129 0.76744 11.78530 7.49472 -0.014891 0.026152 -0.022332 0.72902 5.81889 8.83227 0.003927 -0.021627 0.007864 2.67154 7.78476 0.68189 0.001971 -0.000751 0.029966 2.67783 9.74288 4.81023 0.003514 0.018537 -0.011122 4.58814 7.78686 2.08813 0.001343 0.008668 -0.020347 4.59520 9.71480 3.44371 -0.002563 0.016356 0.002651 2.69846 13.66291 4.71308 0.031236 -0.861005 -0.754559 4.64153 13.68569 3.36848 0.056561 -0.362334 0.106823 2.69511 11.60935 0.73073 -0.014803 0.027954 0.001924 2.64308 5.80586 4.79068 0.003777 -0.018050 -0.026070 4.60495 11.65082 2.13238 -0.017615 -0.010944 0.018551 4.55961 5.79963 3.40207 0.003346 -0.011966 0.020745 2.67003 7.78855 6.11812 0.003053 0.011531 0.030320 2.68265 9.72560 10.17980 0.005013 0.011041 0.006883 4.58744 7.80349 7.51454 0.007906 -0.000854 -0.022172 4.59520 9.77830 8.80218 -0.005871 -0.002085 0.004463 2.69054 13.59684 10.31712 -0.066270 -0.039555 -0.279547 4.59069 13.68516 8.89966 0.002266 -0.317661 0.392075 2.68452 11.72974 6.09056 0.020433 -0.016696 0.028845 2.64431 5.79354 10.21707 0.004802 -0.021261 -0.012970 4.60244 11.76002 7.49306 0.000424 0.023149 -0.008148 4.55960 5.81255 8.83116 0.002070 -0.019002 0.005848 4.58230 16.72964 8.02860 1.436204 -0.510836 1.015997 2.59325 14.96152 5.69183 0.912003 1.407719 0.124716 0.86143 14.93209 2.28131 0.027454 0.069449 -0.004311 2.55990 4.50470 5.86189 0.000671 0.018394 -0.002741 0.64270 4.48492 2.34097 -0.003046 0.013320 0.000550 2.77455 14.92077 0.50227 0.040485 0.089701 0.104437 0.83385 15.18720 8.25807 5.252456 -8.260989 5.764633 2.55960 4.48772 0.44512 -0.002634 0.015173 -0.003587 0.64540 4.53370 7.74221 -0.001751 0.018965 0.000768 6.58220 15.02665 5.73095 -0.266347 0.293169 0.343469 4.72211 14.94000 2.26151 -0.050243 0.239058 0.088435 6.39049 4.51403 5.86594 -0.000401 0.016378 -0.003662 4.47684 4.49100 2.33964 -0.003438 0.017670 0.003375 6.60573 14.93506 0.47616 -0.025039 0.077290 0.115291 4.54873 15.08544 8.05032 -0.193793 0.578018 -0.320485 6.39209 4.48777 0.44411 -0.002972 0.017754 -0.003865 4.47533 4.52438 7.74491 -0.001795 0.013232 0.000078 0.09563 15.03843 1.63135 -0.018342 -0.007486 -0.017448 7.15076 4.43116 6.51835 0.001816 -0.006983 -0.001591 1.40107 4.39562 1.68894 0.003148 -0.006118 -0.000413 2.01004 15.03633 1.15618 0.001273 -0.015691 -0.037918 0.49270 15.81646 7.83319 -4.987062 8.634488 -5.929647 7.14993 4.39930 1.09720 0.002779 -0.007644 -0.002781 1.40712 4.44217 7.09251 0.001791 -0.008633 0.000564 7.25595 15.73186 5.72480 0.210241 0.215542 -0.108753 3.93916 15.05292 1.63347 -0.049297 -0.018121 -0.064448 3.31886 4.42098 6.51526 0.005756 -0.007623 -0.000824 5.23491 4.40154 1.68709 0.002745 -0.005966 0.000317 5.84424 15.03633 1.14108 0.064903 -0.001551 -0.081161 3.31842 4.39938 1.09696 0.000316 -0.005522 -0.001161 5.23632 4.43789 7.09358 0.003062 -0.009684 0.000340 3.44775 18.73455 6.97435 -0.781785 2.514977 0.752646 3.54870 17.37515 6.86563 -0.195525 0.573417 0.056564 6.11949 17.13389 7.82002 -0.240932 0.029616 -0.116234 2.55120 17.25709 4.25327 0.352478 0.383370 -2.981528 4.22104 17.23661 9.49655 -0.181387 0.015200 -0.160176 1.10116 16.88245 6.09615 0.152048 -0.115050 0.078941 3.29497 20.06943 7.20480 0.230433 -3.037389 -0.199085 4.27982 18.42296 5.53876 1.130206 -0.183311 -0.782519 ----------------------------------------------------------------------------------- total drift: 0.070392 0.025302 0.078928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -442.1091776666 eV energy without entropy= -442.0857073052 energy(sigma->0) = -442.10135421 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.931 0.174 1.808 6 0.709 0.929 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.632 0.960 0.492 2.084 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.920 0.060 1.703 16 0.712 0.920 0.152 1.784 17 0.699 0.920 0.195 1.814 18 0.726 0.920 0.056 1.701 19 0.706 0.918 0.149 1.772 20 0.726 0.917 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.706 0.933 0.176 1.815 27 0.709 0.923 0.153 1.785 28 0.725 0.940 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.932 0.058 1.716 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.709 33 0.723 0.931 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.711 0.921 0.153 1.786 37 0.705 0.913 0.169 1.787 38 0.725 0.924 0.056 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.629 0.958 0.487 2.074 43 1.243 2.963 0.006 4.212 44 1.247 2.938 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.230 3.089 0.011 4.330 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.241 2.960 0.010 4.211 52 1.246 2.943 0.009 4.198 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.972 0.005 4.213 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.200 0.012 0.001 0.213 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.091 0.003 0.000 0.094 74 1.005 2.099 0.010 3.113 75 1.474 3.750 0.005 5.229 76 1.477 3.774 0.008 5.259 77 1.475 3.747 0.006 5.227 78 1.470 3.754 0.004 5.228 79 1.480 3.632 0.001 5.113 80 1.502 3.601 0.003 5.106 -------------------------------------------------- tot 61.84 110.54 5.08 177.45 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1078.667 User time (sec): 1073.500 System time (sec): 5.167 Elapsed time (sec): 1078.741 Maximum memory used (kb): 1629788. Average memory used (kb): N/A Minor page faults: 457525 Major page faults: 0 Voluntary context switches: 11458