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 18:57:46 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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.659 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37 27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.337 0.592 0.524- 26 1.62 11 1.71 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.604 0.781- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.110 0.626 0.703- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.951 0.622 0.532- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.438 0.753 0.653- 79 0.99 74 0.443 0.689 0.646- 42 1.68 11 1.73 75 0.785 0.681 0.720- 42 1.59 76 0.266 0.683 0.392- 11 1.62 77 0.546 0.679 0.884- 42 1.60 78 0.141 0.662 0.586- 11 1.77 79 0.437 0.792 0.660- 73 0.99 80 0.553 0.659 0.453- 11 1.70 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) 0.849600360 0.307946000 0.062577620 0.850227460 0.385266340 0.444353440 0.099532910 0.307642500 0.192561660 0.099716680 0.383590890 0.317824400 0.860169380 0.542757610 0.439624220 0.104242040 0.537924230 0.305183670 0.848297340 0.458952550 0.066326670 0.845899240 0.229980810 0.442243240 0.099627380 0.458717560 0.192708990 0.095643930 0.229199780 0.313640520 0.350855740 0.659333760 0.517777210 0.850107140 0.308204820 0.565179610 0.849611280 0.384579380 0.938818310 0.099902170 0.309586560 0.694627560 0.100678860 0.388275590 0.812961970 0.852297240 0.537611890 0.951079450 0.103447200 0.543394620 0.820641860 0.851200710 0.464302200 0.560457800 0.845965790 0.229286020 0.942571650 0.101303760 0.466804890 0.690479120 0.096170520 0.230476270 0.814957330 0.349556240 0.307979830 0.062670010 0.350028870 0.385328640 0.443876080 0.599607010 0.308126090 0.192479270 0.600530940 0.384019020 0.318286830 0.352888140 0.541106240 0.434608730 0.607887150 0.541626680 0.311128570 0.353584860 0.458846110 0.068775370 0.345533340 0.229727900 0.442081330 0.602631400 0.460813550 0.198676220 0.595810580 0.229702280 0.313873740 0.349119510 0.308083100 0.564655480 0.350967430 0.384813340 0.939704430 0.599387020 0.308723930 0.693567280 0.600053890 0.386818280 0.812319500 0.353781520 0.537108050 0.953433530 0.600867670 0.541706530 0.818789730 0.351494500 0.464348550 0.560263730 0.346224440 0.229278970 0.942707350 0.601234700 0.465044880 0.690863610 0.595994690 0.229987490 0.814605430 0.588549430 0.662857890 0.745126380 0.337110220 0.591999770 0.524050090 0.112986690 0.589480140 0.208397230 0.334885310 0.178171180 0.540358760 0.084589340 0.177464670 0.215916600 0.364034650 0.589361920 0.046835780 0.109635710 0.604384970 0.780615660 0.334861880 0.177784370 0.041065710 0.084966220 0.179960490 0.713862810 0.875007120 0.590902770 0.539534780 0.616786420 0.591387280 0.209943480 0.834623560 0.178529850 0.540759120 0.585020960 0.178067200 0.215855510 0.861357430 0.590061820 0.044159790 0.595073050 0.597223650 0.744175450 0.834875380 0.177782120 0.040896950 0.584793680 0.179191960 0.714299190 0.012652680 0.594330940 0.149008640 0.933764240 0.175304150 0.600998030 0.183581570 0.173896530 0.155798050 0.263624910 0.594166120 0.106785940 0.110430600 0.625955940 0.702842120 0.933881540 0.174085000 0.100979580 0.184527990 0.176051420 0.654157430 0.950562420 0.622290120 0.531708620 0.514854070 0.595609630 0.151699600 0.433924180 0.174726280 0.600567340 0.684006490 0.174430900 0.155743520 0.762480480 0.594651960 0.105674990 0.433848540 0.174249820 0.101212160 0.684115370 0.175605000 0.654285620 0.438302210 0.752724420 0.652795090 0.443375320 0.689074240 0.645829540 0.784782010 0.680668640 0.719524210 0.265990750 0.682789060 0.392211470 0.545751630 0.679281270 0.884295360 0.141086570 0.662001160 0.585739940 0.436625430 0.791535020 0.659787680 0.553035620 0.659370900 0.452790650 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) 0.84960036 0.30794600 0.06257762 0.85022746 0.38526634 0.44435344 0.09953291 0.30764250 0.19256166 0.09971668 0.38359089 0.31782440 0.86016938 0.54275761 0.43962422 0.10424204 0.53792423 0.30518367 0.84829734 0.45895255 0.06632667 0.84589924 0.22998081 0.44224324 0.09962738 0.45871756 0.19270899 0.09564393 0.22919978 0.31364052 0.35085574 0.65933376 0.51777721 0.85010714 0.30820482 0.56517961 0.84961128 0.38457938 0.93881831 0.09990217 0.30958656 0.69462756 0.10067886 0.38827559 0.81296197 0.85229724 0.53761189 0.95107945 0.10344720 0.54339462 0.82064186 0.85120071 0.46430220 0.56045780 0.84596579 0.22928602 0.94257165 0.10130376 0.46680489 0.69047912 0.09617052 0.23047627 0.81495733 0.34955624 0.30797983 0.06267001 0.35002887 0.38532864 0.44387608 0.59960701 0.30812609 0.19247927 0.60053094 0.38401902 0.31828683 0.35288814 0.54110624 0.43460873 0.60788715 0.54162668 0.31112857 0.35358486 0.45884611 0.06877537 0.34553334 0.22972790 0.44208133 0.60263140 0.46081355 0.19867622 0.59581058 0.22970228 0.31387374 0.34911951 0.30808310 0.56465548 0.35096743 0.38481334 0.93970443 0.59938702 0.30872393 0.69356728 0.60005389 0.38681828 0.81231950 0.35378152 0.53710805 0.95343353 0.60086767 0.54170653 0.81878973 0.35149450 0.46434855 0.56026373 0.34622444 0.22927897 0.94270735 0.60123470 0.46504488 0.69086361 0.59599469 0.22998749 0.81460543 0.58854943 0.66285789 0.74512638 0.33711022 0.59199977 0.52405009 0.11298669 0.58948014 0.20839723 0.33488531 0.17817118 0.54035876 0.08458934 0.17746467 0.21591660 0.36403465 0.58936192 0.04683578 0.10963571 0.60438497 0.78061566 0.33486188 0.17778437 0.04106571 0.08496622 0.17996049 0.71386281 0.87500712 0.59090277 0.53953478 0.61678642 0.59138728 0.20994348 0.83462356 0.17852985 0.54075912 0.58502096 0.17806720 0.21585551 0.86135743 0.59006182 0.04415979 0.59507305 0.59722365 0.74417545 0.83487538 0.17778212 0.04089695 0.58479368 0.17919196 0.71429919 0.01265268 0.59433094 0.14900864 0.93376424 0.17530415 0.60099803 0.18358157 0.17389653 0.15579805 0.26362491 0.59416612 0.10678594 0.11043060 0.62595594 0.70284212 0.93388154 0.17408500 0.10097958 0.18452799 0.17605142 0.65415743 0.95056242 0.62229012 0.53170862 0.51485407 0.59560963 0.15169960 0.43392418 0.17472628 0.60056734 0.68400649 0.17443090 0.15574352 0.76248048 0.59465196 0.10567499 0.43384854 0.17424982 0.10121216 0.68411537 0.17560500 0.65428562 0.43830221 0.75272442 0.65279509 0.44337532 0.68907424 0.64582954 0.78478201 0.68066864 0.71952421 0.26599075 0.68278906 0.39221147 0.54575163 0.67928127 0.88429536 0.14108657 0.66200116 0.58573994 0.43662543 0.79153502 0.65978768 0.55303562 0.65937090 0.45279065 position of ions in cartesian coordinates (Angst): 6.51057252 7.79910199 0.67816994 6.51537805 9.75733238 4.81557376 0.76273064 7.79141548 2.08684078 0.76413889 9.71489960 3.44434566 6.59156398 13.74598778 4.76432197 0.79881718 13.62357663 3.30735478 6.50058735 11.62352407 0.71879937 6.48221047 5.82453999 4.79270498 0.76345458 11.61757267 2.08843743 0.73292900 5.80475947 3.39900386 2.68864262 16.69841867 5.61128625 6.51445602 7.80565691 6.12499838 6.51065620 9.73993429 10.17421812 0.76556032 7.84065114 7.52785947 0.77151217 9.83354525 8.81028024 6.53123898 13.61566625 10.30709528 0.79272624 13.76212083 8.89350920 6.52283616 11.75901038 6.07382690 6.48272045 5.80694360 10.21489404 0.77630084 11.82239401 7.48290175 0.73696431 5.83708811 8.83190447 2.67868442 7.79995877 0.67917119 2.68230623 9.75891020 4.81040049 4.59484848 7.80366298 2.08594789 4.60192865 9.72574250 3.44935713 2.70421711 13.70416486 4.70996781 4.65830002 13.71734562 3.37178121 2.70955614 11.62082835 0.74533657 2.64785654 5.81813474 4.79095031 4.61802468 11.67065613 2.15310585 4.56575606 5.81748588 3.40153133 2.67533772 7.80257421 6.11931825 2.68949851 9.74585961 10.18382123 4.59316267 7.81880400 7.51636894 4.59827296 9.79663712 8.80331762 2.71106317 13.60290590 10.33260706 4.60450904 13.71936792 8.87343719 2.69353750 11.76018425 6.07172371 2.65315251 5.80676505 10.21636466 4.60732163 11.77781964 7.48706857 4.56716691 5.82470917 8.82809084 4.51011314 16.78767149 8.07512831 2.58330933 14.99310457 5.67926708 0.86582830 14.92929192 2.25845496 2.56625962 4.51239894 5.85600838 0.64821657 4.49450573 2.33994433 2.78963393 14.92629786 0.50757153 0.84014941 15.30677463 8.45973487 2.56608007 4.50260251 0.44503978 0.65110464 4.55771536 7.73631688 6.70526706 14.96532173 5.84707869 4.72649602 14.97759253 2.27521208 6.39580380 4.52148269 5.86034718 4.48307412 4.50976552 2.33928228 6.60066812 14.94402367 0.47857113 4.56010429 15.12540560 8.06482284 6.39773352 4.50254553 0.44321088 4.48133245 4.53825142 7.74104604 0.09695875 15.05214425 1.61484537 7.15552875 4.43978796 6.51317191 1.40680393 4.40413830 1.68842398 2.02018405 15.04796999 1.15726700 0.84624073 15.85308533 7.61688279 7.15642763 4.40891153 1.09434196 1.41405644 4.45871347 7.08927415 7.28425488 15.76024404 5.76226456 3.94537822 15.08452861 1.64400801 3.32520438 4.42515271 6.50850441 5.24161013 4.41767186 1.68783302 5.84296417 15.06027447 1.14522734 3.32462475 4.41308579 1.09686249 5.24244449 4.44740735 7.09066338 3.35875367 19.06364921 7.07451012 3.39762941 17.45163202 6.99902264 6.01386302 17.23875011 7.79767094 2.03831372 17.29245229 4.25049768 4.18214932 17.20361330 9.58333873 1.08116049 16.76597378 6.34781602 3.34590433 20.04657422 7.15029063 4.23796726 16.69935929 4.90701000 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2355 Maximum index for augmentation-charges 4215 (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) : 0.2096993E+04 (-0.1161145E+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 = 24121.00995710 -Hartree energ DENC = -38295.22770985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.26042644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00277274 eigenvalues EBANDS = -539.13979686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.99300245 eV energy without entropy = 2096.99022972 energy(sigma->0) = 2096.99207821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239912E+04 (-0.2149932E+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 = 24121.00995710 -Hartree energ DENC = -38295.22770985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.26042644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01487504 eigenvalues EBANDS = -2779.06437585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.91947423 eV energy without entropy = -142.93434927 energy(sigma->0) = -142.92443258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3233153E+03 (-0.3199219E+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 = 24121.00995710 -Hartree energ DENC = -38295.22770985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.26042644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01522577 eigenvalues EBANDS = -3102.34960848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.23480768 eV energy without entropy = -466.21958191 energy(sigma->0) = -466.22973242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1297194E+02 (-0.1292143E+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 = 24121.00995710 -Hartree energ DENC = -38295.22770985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.26042644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01581624 eigenvalues EBANDS = -3115.32096143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.20675109 eV energy without entropy = -479.19093485 energy(sigma->0) = -479.20147901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4667452E+00 (-0.4664761E+00) number of electron 325.9999790 magnetization augmentation part 12.2048970 magnetization Broyden mixing: rms(total) = 0.42727E+01 rms(broyden)= 0.42694E+01 rms(prec ) = 0.44559E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38295.22770985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.26042644 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01585321 eigenvalues EBANDS = -3115.78766968 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.67349632 eV energy without entropy = -479.65764310 energy(sigma->0) = -479.66821191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3252073E+02 (-0.1425368E+02) number of electron 325.9999824 magnetization augmentation part 9.4477148 magnetization Broyden mixing: rms(total) = 0.27135E+01 rms(broyden)= 0.27116E+01 rms(prec ) = 0.27744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38700.44676733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.49224451 PAW double counting = 19906.33496531 -19237.35386672 entropy T*S EENTRO = 0.01022317 eigenvalues EBANDS = -2698.08140129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.15277106 eV energy without entropy = -447.16299423 energy(sigma->0) = -447.15617878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1921598E+01 (-0.7498766E+01) number of electron 325.9999830 magnetization augmentation part 9.1059594 magnetization Broyden mixing: rms(total) = 0.13658E+01 rms(broyden)= 0.13640E+01 rms(prec ) = 0.14329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9947 1.1970 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38755.60070835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50839070 PAW double counting = 26899.47114592 -26230.52431595 entropy T*S EENTRO = -0.01448423 eigenvalues EBANDS = -2648.80622819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.07436880 eV energy without entropy = -449.05988458 energy(sigma->0) = -449.06954073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) : 0.2819061E+01 (-0.8139932E+00) number of electron 325.9999828 magnetization augmentation part 9.0856411 magnetization Broyden mixing: rms(total) = 0.85726E+00 rms(broyden)= 0.85554E+00 rms(prec ) = 0.90964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.4620 1.1581 0.5383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38763.45502951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.06276028 PAW double counting = 30837.53563755 -30168.17392350 entropy T*S EENTRO = -0.02389330 eigenvalues EBANDS = -2641.09269064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25530781 eV energy without entropy = -446.23141452 energy(sigma->0) = -446.24734338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5568810E+00 (-0.1461863E+01) number of electron 325.9999826 magnetization augmentation part 9.4117035 magnetization Broyden mixing: rms(total) = 0.48233E+00 rms(broyden)= 0.47944E+00 rms(prec ) = 0.55957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 2.1861 0.9661 0.9661 0.4557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38782.78483988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75667389 PAW double counting = 33184.29919627 -32514.81347317 entropy T*S EENTRO = -0.00682894 eigenvalues EBANDS = -2624.15474833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.81218885 eV energy without entropy = -446.80535991 energy(sigma->0) = -446.80991253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.8035856E+00 (-0.6047351E-01) number of electron 325.9999826 magnetization augmentation part 9.1987073 magnetization Broyden mixing: rms(total) = 0.33491E+00 rms(broyden)= 0.33255E+00 rms(prec ) = 0.36945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.2632 1.0813 1.0813 0.8390 0.4064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38809.18788556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51767876 PAW double counting = 34961.52527120 -34292.29546374 entropy T*S EENTRO = -0.04970887 eigenvalues EBANDS = -2599.41032636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00860325 eV energy without entropy = -445.95889438 energy(sigma->0) = -445.99203363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1168148E+00 (-0.2489392E+00) number of electron 325.9999828 magnetization augmentation part 9.3246201 magnetization Broyden mixing: rms(total) = 0.41212E+00 rms(broyden)= 0.40962E+00 rms(prec ) = 0.48090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0986 2.3115 1.4837 0.9495 0.9495 0.5515 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38814.52033744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95463546 PAW double counting = 35022.29246350 -34353.00813756 entropy T*S EENTRO = 0.01399449 eigenvalues EBANDS = -2594.74986776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.12541802 eV energy without entropy = -446.13941251 energy(sigma->0) = -446.13008285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1110205E+00 (-0.2086169E+00) number of electron 325.9999827 magnetization augmentation part 9.1316434 magnetization Broyden mixing: rms(total) = 0.30997E+00 rms(broyden)= 0.30665E+00 rms(prec ) = 0.34943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 2.3416 2.3416 0.9698 0.9698 0.9543 0.5152 0.3120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38813.01348403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15082827 PAW double counting = 35022.75470517 -34353.43041687 entropy T*S EENTRO = -0.04920334 eigenvalues EBANDS = -2596.31865804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01439753 eV energy without entropy = -445.96519419 energy(sigma->0) = -445.99799642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.3707895E-01 (-0.1627672E+00) number of electron 325.9999827 magnetization augmentation part 9.3236978 magnetization Broyden mixing: rms(total) = 0.35373E+00 rms(broyden)= 0.35151E+00 rms(prec ) = 0.40926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 2.4017 2.4017 0.9625 0.9625 0.9218 0.6781 0.4746 0.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38810.55630457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88777259 PAW double counting = 34704.00864156 -34034.52572250 entropy T*S EENTRO = -0.01751704 eigenvalues EBANDS = -2598.74017782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05147648 eV energy without entropy = -446.03395944 energy(sigma->0) = -446.04563747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.8964074E-01 (-0.3525678E-01) number of electron 325.9999827 magnetization augmentation part 9.2356039 magnetization Broyden mixing: rms(total) = 0.32371E-01 rms(broyden)= 0.25720E-01 rms(prec ) = 0.30550E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 2.4565 2.4565 1.1370 0.9603 0.9603 0.7167 0.7167 0.4772 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38809.62733005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98575824 PAW double counting = 34699.49312013 -34030.00842473 entropy T*S EENTRO = -0.07597123 eigenvalues EBANDS = -2599.62081942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96183574 eV energy without entropy = -445.88586452 energy(sigma->0) = -445.93651200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9582561E-02 (-0.2009775E-02) number of electron 325.9999827 magnetization augmentation part 9.2236680 magnetization Broyden mixing: rms(total) = 0.50321E-01 rms(broyden)= 0.49822E-01 rms(prec ) = 0.56969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 2.5802 2.5802 1.2121 0.8860 0.8860 0.8317 0.8317 0.6437 0.4791 0.2932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38809.93707933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03526168 PAW double counting = 34699.07528165 -34029.58709663 entropy T*S EENTRO = -0.07863963 eigenvalues EBANDS = -2599.37097736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97141831 eV energy without entropy = -445.89277868 energy(sigma->0) = -445.94520510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.5519943E-03 (-0.7012490E-03) number of electron 325.9999827 magnetization augmentation part 9.2392537 magnetization Broyden mixing: rms(total) = 0.20311E-01 rms(broyden)= 0.20013E-01 rms(prec ) = 0.25052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.9080 2.3273 1.6763 0.9811 0.9811 0.8801 0.7070 0.7070 0.5898 0.4729 0.2931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38809.93766991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05375252 PAW double counting = 34658.65477457 -33989.15528062 entropy T*S EENTRO = -0.07776760 eigenvalues EBANDS = -2599.40161057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97197030 eV energy without entropy = -445.89420270 energy(sigma->0) = -445.94604777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1931962E-02 (-0.2722054E-03) number of electron 325.9999827 magnetization augmentation part 9.2278604 magnetization Broyden mixing: rms(total) = 0.17127E-01 rms(broyden)= 0.17000E-01 rms(prec ) = 0.20360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 3.0249 2.2633 2.2633 0.8662 0.8662 0.9397 0.9397 0.7542 0.7542 0.5644 0.4818 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38810.03741403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09745689 PAW double counting = 34654.20756646 -33984.71503645 entropy T*S EENTRO = -0.07865604 eigenvalues EBANDS = -2599.33965040 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97390226 eV energy without entropy = -445.89524622 energy(sigma->0) = -445.94768358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2987391E-02 (-0.4228687E-03) number of electron 325.9999827 magnetization augmentation part 9.2397749 magnetization Broyden mixing: rms(total) = 0.34240E-01 rms(broyden)= 0.34073E-01 rms(prec ) = 0.40061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 3.3704 2.3154 2.1486 1.2533 0.9557 0.9557 0.9116 0.9116 0.7248 0.7248 0.6037 0.4826 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38809.91100123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09737798 PAW double counting = 34646.46675206 -33976.98015769 entropy T*S EENTRO = -0.07786058 eigenvalues EBANDS = -2599.46383150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97688965 eV energy without entropy = -445.89902907 energy(sigma->0) = -445.95093613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.2102028E-02 (-0.6072872E-03) number of electron 325.9999827 magnetization augmentation part 9.2234570 magnetization Broyden mixing: rms(total) = 0.33337E-01 rms(broyden)= 0.33032E-01 rms(prec ) = 0.38100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2369 3.2142 2.5328 2.5328 1.7102 0.9176 0.9176 0.9881 0.9881 0.7759 0.7759 0.2933 0.4905 0.6027 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38809.18829601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08674116 PAW double counting = 34636.30089228 -33966.81048231 entropy T*S EENTRO = -0.07813588 eigenvalues EBANDS = -2600.18154222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97899168 eV energy without entropy = -445.90085581 energy(sigma->0) = -445.95294639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1336825E-02 (-0.8749188E-04) number of electron 325.9999827 magnetization augmentation part 9.2307185 magnetization Broyden mixing: rms(total) = 0.11759E-01 rms(broyden)= 0.11730E-01 rms(prec ) = 0.13382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 3.8532 2.7679 2.2989 1.9644 0.9888 0.9888 1.0243 1.0243 0.7898 0.7898 0.7008 0.7008 0.2933 0.5499 0.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.92126081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07705421 PAW double counting = 34640.73437925 -33971.24226101 entropy T*S EENTRO = -0.07801265 eigenvalues EBANDS = -2600.44205880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98032851 eV energy without entropy = -445.90231586 energy(sigma->0) = -445.95432429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1015081E-02 (-0.5277154E-04) number of electron 325.9999827 magnetization augmentation part 9.2331739 magnetization Broyden mixing: rms(total) = 0.27062E-02 rms(broyden)= 0.25481E-02 rms(prec ) = 0.28976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 4.8924 2.7196 2.4009 1.7884 1.1044 1.1044 1.0398 1.0398 0.8222 0.8222 0.2933 0.7665 0.7665 0.6756 0.4886 0.5445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.91049432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08465140 PAW double counting = 34641.07660664 -33971.58527109 entropy T*S EENTRO = -0.07820536 eigenvalues EBANDS = -2600.46046217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98134359 eV energy without entropy = -445.90313823 energy(sigma->0) = -445.95527514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5319493E-03 (-0.2083212E-04) number of electron 325.9999827 magnetization augmentation part 9.2335434 magnetization Broyden mixing: rms(total) = 0.75742E-02 rms(broyden)= 0.75417E-02 rms(prec ) = 0.85871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 5.1992 2.9403 2.3791 1.6871 0.9402 0.9402 1.1306 1.1306 0.8811 0.8811 0.8536 0.8536 0.2933 0.7185 0.7185 0.5452 0.4887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.90763422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08808202 PAW double counting = 34643.73420669 -33974.24429466 entropy T*S EENTRO = -0.07830694 eigenvalues EBANDS = -2600.46575973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98187554 eV energy without entropy = -445.90356860 energy(sigma->0) = -445.95577322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1969103E-03 (-0.3728263E-05) number of electron 325.9999827 magnetization augmentation part 9.2335126 magnetization Broyden mixing: rms(total) = 0.50859E-02 rms(broyden)= 0.50857E-02 rms(prec ) = 0.57920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 5.8514 2.7674 2.2719 1.8047 1.8047 1.0508 1.0508 0.9410 0.9410 0.8310 0.8310 0.2933 0.8531 0.8531 0.6987 0.6987 0.4888 0.5421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.81817745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08427422 PAW double counting = 34644.47552060 -33974.98496138 entropy T*S EENTRO = -0.07834949 eigenvalues EBANDS = -2600.55221026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98207245 eV energy without entropy = -445.90372296 energy(sigma->0) = -445.95595595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1410157E-03 (-0.5792558E-05) number of electron 325.9999827 magnetization augmentation part 9.2326967 magnetization Broyden mixing: rms(total) = 0.79605E-03 rms(broyden)= 0.72048E-03 rms(prec ) = 0.86715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 6.2645 2.8922 2.3112 2.3112 1.5576 1.0433 1.0433 0.9555 0.9555 1.0813 0.8282 0.8282 0.9677 0.2933 0.7385 0.7385 0.6901 0.4887 0.5446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.76524018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08328291 PAW double counting = 34643.29681612 -33973.80622708 entropy T*S EENTRO = -0.07837648 eigenvalues EBANDS = -2600.60430006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98221346 eV energy without entropy = -445.90383698 energy(sigma->0) = -445.95608797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.1465831E-03 (-0.1138232E-05) number of electron 325.9999827 magnetization augmentation part 9.2328162 magnetization Broyden mixing: rms(total) = 0.11107E-02 rms(broyden)= 0.11106E-02 rms(prec ) = 0.12864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 7.0655 3.0855 2.5522 2.5522 1.0766 1.0766 1.3435 1.3435 0.9796 0.9796 0.8331 0.8331 0.2933 0.9439 0.7930 0.7930 0.7035 0.7035 0.4887 0.5446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.76835086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08429719 PAW double counting = 34644.78636305 -33975.29627977 entropy T*S EENTRO = -0.07833646 eigenvalues EBANDS = -2600.60188450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98236005 eV energy without entropy = -445.90402358 energy(sigma->0) = -445.95624789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.1000450E-03 (-0.9939456E-06) number of electron 325.9999827 magnetization augmentation part 9.2322551 magnetization Broyden mixing: rms(total) = 0.67534E-03 rms(broyden)= 0.66267E-03 rms(prec ) = 0.78406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 7.2177 3.3256 2.4650 2.4650 1.5711 1.2522 1.2522 1.0066 1.0066 0.9664 0.9664 0.2933 0.8440 0.8440 0.7921 0.7921 0.8538 0.7071 0.7071 0.4887 0.5441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.74904036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08472084 PAW double counting = 34645.50758942 -33976.01759270 entropy T*S EENTRO = -0.07833058 eigenvalues EBANDS = -2600.62163803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98246009 eV energy without entropy = -445.90412951 energy(sigma->0) = -445.95634990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2471995E-04 (-0.2481463E-06) number of electron 325.9999827 magnetization augmentation part 9.2326142 magnetization Broyden mixing: rms(total) = 0.72303E-03 rms(broyden)= 0.71879E-03 rms(prec ) = 0.83343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 7.3359 3.4565 2.5554 2.5117 1.8111 1.8111 1.0757 1.0757 1.0987 1.0987 0.9971 0.9971 0.8345 0.8345 0.2933 0.8035 0.8035 0.7895 0.7130 0.7130 0.4887 0.5445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.74099575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08417194 PAW double counting = 34645.31245777 -33975.82246000 entropy T*S EENTRO = -0.07832198 eigenvalues EBANDS = -2600.62916809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98248481 eV energy without entropy = -445.90416283 energy(sigma->0) = -445.95637748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3135499E-04 (-0.4572411E-06) number of electron 325.9999827 magnetization augmentation part 9.2324873 magnetization Broyden mixing: rms(total) = 0.47817E-03 rms(broyden)= 0.47463E-03 rms(prec ) = 0.51265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 7.5093 3.7120 2.6496 2.1099 2.1099 1.7992 1.1805 1.1805 1.0086 1.0086 0.9497 0.9497 0.2933 0.8343 0.8343 0.8920 0.8920 0.7892 0.7892 0.7157 0.7157 0.4887 0.5445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.71822313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08352624 PAW double counting = 34644.65493489 -33975.16484459 entropy T*S EENTRO = -0.07832942 eigenvalues EBANDS = -2600.65141146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98251617 eV energy without entropy = -445.90418675 energy(sigma->0) = -445.95640636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8406005E-05 (-0.1071538E-06) number of electron 325.9999827 magnetization augmentation part 9.2324873 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24121.00995710 -Hartree energ DENC = -38808.72277367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08408170 PAW double counting = 34644.95599527 -33975.46606510 entropy T*S EENTRO = -0.07833615 eigenvalues EBANDS = -2600.64725792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98252457 eV energy without entropy = -445.90418842 energy(sigma->0) = -445.95641252 -------------------------------------------------------------------------------------------------------- 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 -89.9387 2 -89.9423 3 -89.9320 4 -89.9219 5 -90.0737 6 -90.0830 7 -89.8141 8 -90.2822 9 -89.8044 10 -90.2744 11 -89.7889 12 -89.9032 13 -89.9415 14 -89.9310 15 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0.744E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51057 7.79910 0.67817 0.002272 -0.001459 -0.003436 6.51538 9.75733 4.81557 -0.000309 -0.001256 0.005636 0.76273 7.79142 2.08684 0.002799 -0.001036 0.005988 0.76414 9.71490 3.44435 0.009405 0.003659 0.006448 6.59156 13.74599 4.76432 0.040957 -0.021228 -0.008925 0.79882 13.62358 3.30735 -0.028061 -0.017686 -0.045488 6.50059 11.62352 0.71880 0.005238 0.003856 -0.012770 6.48221 5.82454 4.79270 0.002043 0.001602 0.004505 0.76345 11.61757 2.08844 0.004380 0.003664 0.007887 0.73293 5.80476 3.39900 0.002321 -0.000046 -0.000576 2.68864 16.69842 5.61129 0.193568 -0.135979 -0.086535 6.51446 7.80566 6.12500 0.002470 0.000576 -0.003144 6.51066 9.73993 10.17422 0.010283 0.000976 -0.010621 0.76556 7.84065 7.52786 0.005532 0.009699 0.003620 0.77151 9.83355 8.81028 0.003491 0.007955 -0.019539 6.53124 13.61567 10.30710 -0.006442 0.010186 0.009271 0.79273 13.76212 8.89351 0.005391 -0.098905 0.029263 6.52284 11.75901 6.07383 -0.000131 0.017993 -0.008013 6.48272 5.80694 10.21489 0.003324 0.000703 0.002117 0.77630 11.82239 7.48290 0.008222 0.009672 -0.001584 0.73696 5.83709 8.83190 0.006073 0.005379 -0.004490 2.67868 7.79996 0.67917 0.000106 -0.005231 -0.005013 2.68231 9.75891 4.81040 0.005402 -0.016425 0.015387 4.59485 7.80366 2.08595 0.000294 0.003312 0.008035 4.60193 9.72574 3.44936 -0.005600 0.007757 0.004434 2.70422 13.70416 4.70997 -0.009918 0.051953 0.075268 4.65830 13.71735 3.37178 0.038460 -0.000097 0.000151 2.70956 11.62083 0.74534 0.004195 -0.000838 -0.008288 2.64786 5.81813 4.79095 0.001100 0.011449 0.006251 4.61802 11.67066 2.15311 0.017246 0.013480 -0.001893 4.56576 5.81749 3.40153 -0.000944 -0.003110 -0.000242 2.67534 7.80257 6.11932 0.002764 0.008182 -0.010983 2.68950 9.74586 10.18382 -0.003189 -0.005422 -0.002503 4.59316 7.81880 7.51637 -0.003063 0.003710 -0.000245 4.59827 9.79664 8.80332 -0.002680 0.014026 -0.011257 2.71106 13.60291 10.33261 0.012726 -0.012353 0.012876 4.60451 13.71937 8.87344 -0.006751 -0.044902 0.022059 2.69354 11.76018 6.07172 0.000524 -0.060738 0.008253 2.65315 5.80677 10.21636 0.000309 0.002348 0.003396 4.60732 11.77782 7.48707 -0.003501 0.014153 0.005815 4.56717 5.82471 8.82809 0.001667 0.002997 -0.002106 4.51011 16.78767 8.07513 -0.005844 0.073716 -0.020737 2.58331 14.99310 5.67927 -0.044067 0.080498 0.037148 0.86583 14.92929 2.25845 -0.000253 0.015491 -0.012236 2.56626 4.51240 5.85601 0.000715 0.008464 0.000983 0.64822 4.49451 2.33994 0.001086 -0.001068 -0.000373 2.78963 14.92630 0.50757 -0.006524 0.003975 0.008179 0.84015 15.30677 8.45973 -0.013625 0.159208 -0.131706 2.56608 4.50260 0.44504 0.001681 -0.001179 0.001135 0.65110 4.55772 7.73632 0.001627 0.000544 -0.000110 6.70527 14.96532 5.84708 0.016729 -0.024959 0.025797 4.72650 14.97759 2.27521 0.019151 -0.001375 -0.037810 6.39580 4.52148 5.86035 0.001539 -0.004647 0.000049 4.48307 4.50977 2.33928 0.001187 -0.005513 -0.000651 6.60067 14.94402 0.47857 -0.005532 0.011341 0.012153 4.56010 15.12541 8.06482 -0.066299 -0.001895 -0.014547 6.39773 4.50255 0.44321 0.001140 -0.002148 0.000368 4.48133 4.53825 7.74105 0.002677 -0.001567 0.000596 0.09696 15.05214 1.61485 0.000303 -0.007290 0.004676 7.15553 4.43979 6.51317 0.001114 -0.001380 -0.000465 1.40680 4.40414 1.68842 0.001563 0.000181 0.000832 2.02018 15.04797 1.15727 -0.004761 0.005978 0.005392 0.84624 15.85309 7.61688 0.118526 -0.037319 0.023209 7.15643 4.40891 1.09434 0.001264 -0.000515 -0.001427 1.41406 4.45871 7.08927 0.000839 0.003290 0.001879 7.28425 15.76024 5.76226 -0.026577 0.018666 -0.019783 3.94538 15.08453 1.64401 0.000456 0.015710 -0.002887 3.32520 4.42515 6.50850 0.001432 0.005039 -0.002561 5.24161 4.41767 1.68783 0.001393 -0.001404 -0.000702 5.84296 15.06027 1.14523 -0.004677 0.002286 0.004693 3.32462 4.41309 1.09686 0.001828 -0.000733 -0.000498 5.24244 4.44741 7.09066 0.002179 -0.001067 0.001630 3.35875 19.06365 7.07451 -0.053877 0.237069 0.027779 3.39763 17.45163 6.99902 -0.057324 -0.043086 -0.033535 6.01386 17.23875 7.79767 0.014472 0.076649 -0.025445 2.03831 17.29245 4.25050 -0.065080 0.058126 0.138071 4.18215 17.20361 9.58334 -0.019056 -0.021233 0.026515 1.08116 16.76597 6.34782 -0.062513 -0.061615 0.033100 3.34590 20.04657 7.15029 0.006882 -0.118619 -0.006434 4.23797 16.69936 4.90701 -0.085745 -0.220196 -0.031286 ----------------------------------------------------------------------------------- total drift: 0.027663 -0.027070 0.076628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9825245721 eV energy without entropy= -445.9041884188 energy(sigma->0) = -445.95641252 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.173 1.796 6 0.714 0.920 0.153 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.888 0.454 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.775 17 0.709 0.907 0.187 1.803 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.725 0.924 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.706 0.928 0.184 1.819 27 0.714 0.906 0.153 1.773 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.707 36 0.719 0.905 0.154 1.778 37 0.707 0.903 0.177 1.787 38 0.727 0.920 0.055 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.630 0.953 0.482 2.065 43 1.243 2.952 0.006 4.202 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.241 2.955 0.008 4.204 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.200 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.135 0.006 0.000 0.141 63 0.132 0.006 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.130 0.007 0.000 0.137 74 1.009 2.076 0.006 3.091 75 1.475 3.749 0.006 5.230 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.229 78 1.471 3.742 0.003 5.216 79 1.471 3.740 0.006 5.217 80 1.476 3.727 0.004 5.207 -------------------------------------------------- tot 61.80 110.34 5.04 177.18 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 780.131 User time (sec): 777.923 System time (sec): 2.208 Elapsed time (sec): 780.412 Maximum memory used (kb): 1580284. Average memory used (kb): N/A Minor page faults: 166104 Major page faults: 0 Voluntary context switches: 9574