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 20:03:55 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.363 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.015 0.621 0.741- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.721- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.670 0.536- 11 1.62 79 0.424 0.794 0.666- 80 1.63 80 0.579 0.796 0.564- 79 1.63 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) 0.847893940 0.306685270 0.063435340 0.848061820 0.385072050 0.444808150 0.097740220 0.306715530 0.193232760 0.097962650 0.382990400 0.318080370 0.853468530 0.540644420 0.434960090 0.103071330 0.537154680 0.308778130 0.849675920 0.458167090 0.064713950 0.844313300 0.228867510 0.441978920 0.099060650 0.458239890 0.193153400 0.094348480 0.228213100 0.314229930 0.345550660 0.657048210 0.521094250 0.847801840 0.307332090 0.564250910 0.849095000 0.383100900 0.939040000 0.097966670 0.307440990 0.693105340 0.098959180 0.385358600 0.812062770 0.849986190 0.536906440 0.948735830 0.098781870 0.540622680 0.822554600 0.849736820 0.463893340 0.563172610 0.844266060 0.228119060 0.942709350 0.098673820 0.464124200 0.693242990 0.094294520 0.228879990 0.814962650 0.347699090 0.306627940 0.063494870 0.348283810 0.384969380 0.444535100 0.597773640 0.306589070 0.193043540 0.598388270 0.382862370 0.317742050 0.355426300 0.538835560 0.432784890 0.605523010 0.536878310 0.307173560 0.348643360 0.457869270 0.065679810 0.344475710 0.228805030 0.441944630 0.599926660 0.457987830 0.192212370 0.594402420 0.228118670 0.314053090 0.348021680 0.307283510 0.564183470 0.348486020 0.383037030 0.939283820 0.597907040 0.307420400 0.693312020 0.598752780 0.385201920 0.812622300 0.347375930 0.536498660 0.950207350 0.596965320 0.538669130 0.824921410 0.349009650 0.463391640 0.563915460 0.344137980 0.228069930 0.942804700 0.599505910 0.463540160 0.692665050 0.594214730 0.228873810 0.815076450 0.603705720 0.657840960 0.741171710 0.362601100 0.593056030 0.518099540 0.111401270 0.589576960 0.213035240 0.333537340 0.177657030 0.541562620 0.083327790 0.176556610 0.216015550 0.360973470 0.588616200 0.046149180 0.111986590 0.596360740 0.742406750 0.333278470 0.176437650 0.041074090 0.083521230 0.177862620 0.714956100 0.842897190 0.595704450 0.517602140 0.613608110 0.588908260 0.210717880 0.833453430 0.177773850 0.541746260 0.583466570 0.176426880 0.215937710 0.861829980 0.589289530 0.044334590 0.591965800 0.593751440 0.742891990 0.833501130 0.176510820 0.041039200 0.583458890 0.177879060 0.715031810 0.011618630 0.593043080 0.152722870 0.932756230 0.174514710 0.601914970 0.182323410 0.173103900 0.155823350 0.261352760 0.593186000 0.106144060 0.015027650 0.621400260 0.740636750 0.932426600 0.173168240 0.101340010 0.182863410 0.174536170 0.654858810 0.939763000 0.620917880 0.517927810 0.512387800 0.592869040 0.151641290 0.432762210 0.174383020 0.601769920 0.682411350 0.173032390 0.155689050 0.761850100 0.593263710 0.104709660 0.432296330 0.173033240 0.101267650 0.682811890 0.174602820 0.654918230 0.457798810 0.724878570 0.640278810 0.468034470 0.683921750 0.634388050 0.807127150 0.672169620 0.721411020 0.390675540 0.680305280 0.388084650 0.562251230 0.681078250 0.874937050 0.140452420 0.670481570 0.536350400 0.423874030 0.793520310 0.665919720 0.579034800 0.795709300 0.563786510 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) 0.84789394 0.30668527 0.06343534 0.84806182 0.38507205 0.44480815 0.09774022 0.30671553 0.19323276 0.09796265 0.38299040 0.31808037 0.85346853 0.54064442 0.43496009 0.10307133 0.53715468 0.30877813 0.84967592 0.45816709 0.06471395 0.84431330 0.22886751 0.44197892 0.09906065 0.45823989 0.19315340 0.09434848 0.22821310 0.31422993 0.34555066 0.65704821 0.52109425 0.84780184 0.30733209 0.56425091 0.84909500 0.38310090 0.93904000 0.09796667 0.30744099 0.69310534 0.09895918 0.38535860 0.81206277 0.84998619 0.53690644 0.94873583 0.09878187 0.54062268 0.82255460 0.84973682 0.46389334 0.56317261 0.84426606 0.22811906 0.94270935 0.09867382 0.46412420 0.69324299 0.09429452 0.22887999 0.81496265 0.34769909 0.30662794 0.06349487 0.34828381 0.38496938 0.44453510 0.59777364 0.30658907 0.19304354 0.59838827 0.38286237 0.31774205 0.35542630 0.53883556 0.43278489 0.60552301 0.53687831 0.30717356 0.34864336 0.45786927 0.06567981 0.34447571 0.22880503 0.44194463 0.59992666 0.45798783 0.19221237 0.59440242 0.22811867 0.31405309 0.34802168 0.30728351 0.56418347 0.34848602 0.38303703 0.93928382 0.59790704 0.30742040 0.69331202 0.59875278 0.38520192 0.81262230 0.34737593 0.53649866 0.95020735 0.59696532 0.53866913 0.82492141 0.34900965 0.46339164 0.56391546 0.34413798 0.22806993 0.94280470 0.59950591 0.46354016 0.69266505 0.59421473 0.22887381 0.81507645 0.60370572 0.65784096 0.74117171 0.36260110 0.59305603 0.51809954 0.11140127 0.58957696 0.21303524 0.33353734 0.17765703 0.54156262 0.08332779 0.17655661 0.21601555 0.36097347 0.58861620 0.04614918 0.11198659 0.59636074 0.74240675 0.33327847 0.17643765 0.04107409 0.08352123 0.17786262 0.71495610 0.84289719 0.59570445 0.51760214 0.61360811 0.58890826 0.21071788 0.83345343 0.17777385 0.54174626 0.58346657 0.17642688 0.21593771 0.86182998 0.58928953 0.04433459 0.59196580 0.59375144 0.74289199 0.83350113 0.17651082 0.04103920 0.58345889 0.17787906 0.71503181 0.01161863 0.59304308 0.15272287 0.93275623 0.17451471 0.60191497 0.18232341 0.17310390 0.15582335 0.26135276 0.59318600 0.10614406 0.01502765 0.62140026 0.74063675 0.93242660 0.17316824 0.10134001 0.18286341 0.17453617 0.65485881 0.93976300 0.62091788 0.51792781 0.51238780 0.59286904 0.15164129 0.43276221 0.17438302 0.60176992 0.68241135 0.17303239 0.15568905 0.76185010 0.59326371 0.10470966 0.43229633 0.17303324 0.10126765 0.68281189 0.17460282 0.65491823 0.45779881 0.72487857 0.64027881 0.46803447 0.68392175 0.63438805 0.80712715 0.67216962 0.72141102 0.39067554 0.68030528 0.38808465 0.56225123 0.68107825 0.87493705 0.14045242 0.67048157 0.53635040 0.42387403 0.79352031 0.66591972 0.57903480 0.79570930 0.56378651 position of ions in cartesian coordinates (Angst): 6.49749605 7.76717249 0.68746527 6.49878253 9.75241175 4.82050157 0.74899308 7.76793886 2.09411366 0.75069758 9.69969147 3.44711967 6.54021469 13.69246871 4.71377558 0.78984591 13.60408686 3.34630888 6.51115154 11.60363135 0.70132190 6.47005725 5.79634433 4.78984047 0.75911167 11.60547510 2.09325362 0.72300184 5.77977061 3.40539145 2.64798926 16.64053438 5.64723387 6.49679028 7.78355398 6.11493382 6.50669989 9.70249001 10.17662063 0.75072839 7.78631200 7.51136278 0.75833409 9.75966898 8.80053537 6.51352917 13.59779988 10.28169686 0.75697535 13.69191812 8.91423806 6.51161823 11.74865551 6.10324800 6.46969524 5.77738894 10.21638633 0.75614735 11.75450231 7.51285453 0.72258834 5.79666040 8.83196213 2.66445290 7.76572053 0.68811041 2.66893366 9.74981151 4.81754246 4.58079918 7.76473610 2.09206303 4.58550915 9.69644896 3.44345321 2.72366728 13.64665716 4.69020238 4.64018338 13.59708745 3.32891973 2.67168893 11.59608871 0.71178918 2.63975181 5.79476195 4.78946886 4.59729799 11.59909138 2.08305543 4.55496518 5.77737906 3.40347499 2.66692494 7.78232363 6.11420295 2.67048322 9.70087243 10.17926297 4.58182144 7.78579053 7.51360262 4.58830243 9.75570087 8.80659915 2.66197649 13.58747236 10.29764411 4.57460494 13.64244212 8.93988780 2.67449585 11.73594935 6.11129846 2.63716375 5.77614466 10.21741966 4.59407374 11.73971080 7.50659124 4.55352690 5.79650389 8.83319541 4.62625730 16.66061172 8.03227053 2.77864849 15.01985563 5.61477942 0.85367907 14.93174400 2.30871829 2.55592999 4.49937747 5.86905492 0.63854919 4.47150802 2.34101668 2.76617580 14.90741160 0.50013066 0.85816444 15.10355137 8.04565498 2.55394624 4.46849521 0.44513059 0.64003154 4.50458429 7.74816514 6.45920546 15.08693004 5.60938897 4.70214031 14.91480837 2.28360445 6.38683698 4.50233608 5.87104507 4.47116267 4.46822245 2.34017311 6.60428932 14.92446449 0.48046548 4.53629312 15.03746772 8.05091365 6.38720251 4.47034833 0.44475248 4.47110382 4.50500065 7.74898563 0.08903472 15.01952765 1.65509745 7.14780427 4.41979445 6.52310903 1.39716252 4.38406399 1.68869816 2.00277234 15.02314727 1.15031078 0.11515838 15.73770726 8.02647303 7.14527828 4.38569348 1.09824804 1.40130060 4.42033795 7.09687519 7.20149785 15.72549041 5.61291834 3.92647895 15.01511988 1.64337609 3.31630009 4.41645924 6.52153708 5.22938642 4.38225292 1.68724271 5.83813350 15.02511537 1.13476581 3.31273001 4.38227444 1.09746385 5.23245579 4.42202594 7.09751914 3.50815806 18.35841964 6.93886794 3.58659495 17.32113902 6.87502824 6.18509606 17.02350223 7.81811879 2.99378573 17.22954758 4.20577425 4.30858740 17.24912398 9.48192029 1.07630094 16.98075034 5.81256874 3.24818908 20.09685408 7.21674514 4.43720158 20.15229287 6.10990099 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 2354 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) : 0.2088227E+04 (-0.1160625E+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 = 21724.64934496 -Hartree energ DENC = -35908.62522240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68343594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00351867 eigenvalues EBANDS = -537.57189463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.22653543 eV energy without entropy = 2088.22301676 energy(sigma->0) = 2088.22536254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229496E+04 (-0.2142037E+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 = 21724.64934496 -Hartree energ DENC = -35908.62522240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68343594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00654770 eigenvalues EBANDS = -2767.07138604 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26992695 eV energy without entropy = -141.27647465 energy(sigma->0) = -141.27210952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3205730E+03 (-0.3169608E+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 = 21724.64934496 -Hartree energ DENC = -35908.62522240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68343594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00337038 eigenvalues EBANDS = -3087.63448492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.84294391 eV energy without entropy = -461.83957353 energy(sigma->0) = -461.84182045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1351267E+02 (-0.1328785E+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 = 21724.64934496 -Hartree energ DENC = -35908.62522240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68343594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00540822 eigenvalues EBANDS = -3101.14511344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.35561027 eV energy without entropy = -475.35020205 energy(sigma->0) = -475.35380753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4918557E+00 (-0.4915701E+00) number of electron 325.9999919 magnetization augmentation part 12.3721258 magnetization Broyden mixing: rms(total) = 0.43488E+01 rms(broyden)= 0.43457E+01 rms(prec ) = 0.45578E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -35908.62522240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68343594 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00829970 eigenvalues EBANDS = -3101.63407764 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.84746595 eV energy without entropy = -475.83916625 energy(sigma->0) = -475.84469938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1719707E+02 (-0.2397880E+02) number of electron 325.9999889 magnetization augmentation part 7.8927161 magnetization Broyden mixing: rms(total) = 0.41055E+01 rms(broyden)= 0.41035E+01 rms(prec ) = 0.44974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5408 0.5408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36292.33988488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14308137 PAW double counting = 19958.00051618 -19289.68476690 entropy T*S EENTRO = 0.05082633 eigenvalues EBANDS = -2721.35138956 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.65039830 eV energy without entropy = -458.70122463 energy(sigma->0) = -458.66734041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8667732E+01 (-0.4168836E+01) number of electron 325.9999946 magnetization augmentation part 9.4059104 magnetization Broyden mixing: rms(total) = 0.19864E+01 rms(broyden)= 0.19840E+01 rms(prec ) = 0.20839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7729 1.1541 0.3917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36333.88792400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52531173 PAW double counting = 23609.83484780 -22939.45345133 entropy T*S EENTRO = -0.02947935 eigenvalues EBANDS = -2671.50319071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.98266671 eV energy without entropy = -449.95318736 energy(sigma->0) = -449.97284026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.4507935E+01 (-0.8304781E+00) number of electron 325.9999941 magnetization augmentation part 9.5220875 magnetization Broyden mixing: rms(total) = 0.11441E+01 rms(broyden)= 0.11440E+01 rms(prec ) = 0.12472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 0.4304 0.9317 2.0013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36377.00087050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.06880575 PAW double counting = 29047.96593503 -28378.32847950 entropy T*S EENTRO = -0.00718281 eigenvalues EBANDS = -2627.70415903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47473190 eV energy without entropy = -445.46754908 energy(sigma->0) = -445.47233763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2108 total energy-change (2. order) :-0.1179490E+01 (-0.2645723E+01) number of electron 325.9999908 magnetization augmentation part 8.8890938 magnetization Broyden mixing: rms(total) = 0.10072E+01 rms(broyden)= 0.99940E+00 rms(prec ) = 0.10471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 2.0073 0.9622 0.4012 0.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36411.94072172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.53693347 PAW double counting = 34733.83430040 -34065.28837257 entropy T*S EENTRO = 0.02773497 eigenvalues EBANDS = -2599.35531530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.65422158 eV energy without entropy = -446.68195655 energy(sigma->0) = -446.66346657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5297394E+00 (-0.1522492E+00) number of electron 325.9999909 magnetization augmentation part 8.8517594 magnetization Broyden mixing: rms(total) = 0.90849E+00 rms(broyden)= 0.90822E+00 rms(prec ) = 0.95609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 1.7736 0.9728 0.4396 0.8245 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36412.03841545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67629566 PAW double counting = 34875.81091502 -34207.07075277 entropy T*S EENTRO = 0.02838897 eigenvalues EBANDS = -2599.06213279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.12448220 eV energy without entropy = -446.15287117 energy(sigma->0) = -446.13394519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1179563E+01 (-0.1682843E+00) number of electron 325.9999913 magnetization augmentation part 8.9602346 magnetization Broyden mixing: rms(total) = 0.58551E+00 rms(broyden)= 0.58524E+00 rms(prec ) = 0.62396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 1.6588 1.6588 1.3543 0.8861 0.4486 0.5411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36405.89242030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80423232 PAW double counting = 33987.03848345 -33317.56094831 entropy T*S EENTRO = 0.00326648 eigenvalues EBANDS = -2603.86875230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94491950 eV energy without entropy = -444.94818598 energy(sigma->0) = -444.94600833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2187481E+00 (-0.5615924E+00) number of electron 325.9999948 magnetization augmentation part 9.6542452 magnetization Broyden mixing: rms(total) = 0.11557E+01 rms(broyden)= 0.11459E+01 rms(prec ) = 0.12640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 2.3521 1.0848 1.0848 0.8418 0.8418 0.4210 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36415.39979448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.81165314 PAW double counting = 33868.17443136 -33198.23785954 entropy T*S EENTRO = -0.02994169 eigenvalues EBANDS = -2594.57587938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72617143 eV energy without entropy = -444.69622975 energy(sigma->0) = -444.71619087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1842443E+00 (-0.9424828E+00) number of electron 325.9999915 magnetization augmentation part 9.0105707 magnetization Broyden mixing: rms(total) = 0.37693E+00 rms(broyden)= 0.35605E+00 rms(prec ) = 0.39556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 2.3758 1.1333 1.1333 0.7619 0.7619 0.4659 0.4982 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36416.48525856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94630265 PAW double counting = 34684.80997321 -34015.16713643 entropy T*S EENTRO = 0.00450205 eigenvalues EBANDS = -2594.18152925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54192717 eV energy without entropy = -444.54642922 energy(sigma->0) = -444.54342785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1172285E-01 (-0.1194962E-01) number of electron 325.9999915 magnetization augmentation part 8.9893560 magnetization Broyden mixing: rms(total) = 0.34732E+00 rms(broyden)= 0.34638E+00 rms(prec ) = 0.38741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 2.3425 1.1582 1.1582 0.8258 0.8258 0.6864 0.6864 0.4148 0.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36419.14528102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90489453 PAW double counting = 34692.55599105 -34022.90810305 entropy T*S EENTRO = 0.02096180 eigenvalues EBANDS = -2591.48988678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53020432 eV energy without entropy = -444.55116612 energy(sigma->0) = -444.53719158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1361187E+00 (-0.2288021E-02) number of electron 325.9999920 magnetization augmentation part 9.0917952 magnetization Broyden mixing: rms(total) = 0.13246E+00 rms(broyden)= 0.13138E+00 rms(prec ) = 0.14790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 2.3782 1.5779 1.5779 0.9350 0.9350 0.7558 0.7558 0.5700 0.4233 0.3438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36423.48448356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90778345 PAW double counting = 34682.80720410 -34013.12065848 entropy T*S EENTRO = -0.02821158 eigenvalues EBANDS = -2587.00693866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39408557 eV energy without entropy = -444.36587400 energy(sigma->0) = -444.38468171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.7077050E-02 (-0.1386578E-02) number of electron 325.9999921 magnetization augmentation part 9.1252596 magnetization Broyden mixing: rms(total) = 0.72486E-01 rms(broyden)= 0.71723E-01 rms(prec ) = 0.79415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 2.5798 1.7737 1.7737 1.0157 1.0157 0.7660 0.7660 0.7158 0.7158 0.4229 0.3441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36428.22712802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01409266 PAW double counting = 34765.77241839 -34096.11690063 entropy T*S EENTRO = -0.02794206 eigenvalues EBANDS = -2582.34692213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40116262 eV energy without entropy = -444.37322057 energy(sigma->0) = -444.39184861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1438844E-01 (-0.8715807E-02) number of electron 325.9999924 magnetization augmentation part 9.1746430 magnetization Broyden mixing: rms(total) = 0.75468E-01 rms(broyden)= 0.73773E-01 rms(prec ) = 0.81103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 2.4888 2.1447 1.5499 1.5499 0.9606 0.9606 0.8067 0.8067 0.6160 0.6160 0.4225 0.3449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36435.20506061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18723292 PAW double counting = 34870.81784200 -34201.19558515 entropy T*S EENTRO = -0.02005937 eigenvalues EBANDS = -2575.53114002 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41555107 eV energy without entropy = -444.39549169 energy(sigma->0) = -444.40886461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3027748E-02 (-0.4370864E-03) number of electron 325.9999923 magnetization augmentation part 9.1588630 magnetization Broyden mixing: rms(total) = 0.35921E-01 rms(broyden)= 0.35914E-01 rms(prec ) = 0.39682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 2.6008 1.8508 1.5558 1.5558 1.0222 1.0222 0.8104 0.8104 0.6417 0.6126 0.6126 0.4226 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36436.51115616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21503387 PAW double counting = 34882.52852010 -34212.92178178 entropy T*S EENTRO = -0.01858505 eigenvalues EBANDS = -2574.24182895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41857882 eV energy without entropy = -444.39999376 energy(sigma->0) = -444.41238380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2173824E-04 (-0.1541982E-03) number of electron 325.9999923 magnetization augmentation part 9.1507016 magnetization Broyden mixing: rms(total) = 0.17811E-01 rms(broyden)= 0.17737E-01 rms(prec ) = 0.19934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 2.4920 2.0800 1.4987 1.4987 1.4371 0.9953 0.9953 1.0559 0.7568 0.7568 0.6175 0.6175 0.4226 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36437.25796570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24420253 PAW double counting = 34899.29096387 -34229.69598017 entropy T*S EENTRO = -0.01930053 eigenvalues EBANDS = -2573.51173972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41860055 eV energy without entropy = -444.39930003 energy(sigma->0) = -444.41216705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1213183E-02 (-0.5697352E-04) number of electron 325.9999923 magnetization augmentation part 9.1451650 magnetization Broyden mixing: rms(total) = 0.56542E-02 rms(broyden)= 0.54662E-02 rms(prec ) = 0.67043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.5926 2.2198 1.6201 1.6201 1.4254 1.4254 0.9591 0.8906 0.8906 0.7679 0.7679 0.6143 0.6143 0.4226 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36438.32494924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26699708 PAW double counting = 34904.87248710 -34235.28187528 entropy T*S EENTRO = -0.02009108 eigenvalues EBANDS = -2572.46360148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41981374 eV energy without entropy = -444.39972266 energy(sigma->0) = -444.41311671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1004430E-02 (-0.2308269E-04) number of electron 325.9999923 magnetization augmentation part 9.1455519 magnetization Broyden mixing: rms(total) = 0.73462E-02 rms(broyden)= 0.73425E-02 rms(prec ) = 0.83255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 3.1763 2.5475 1.8425 1.8425 1.2397 1.2397 0.8781 0.8781 0.9760 0.9760 0.7609 0.7609 0.6202 0.6202 0.4226 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36438.91258688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27383474 PAW double counting = 34898.86088676 -34229.26888764 entropy T*S EENTRO = -0.02006601 eigenvalues EBANDS = -2571.88521830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42081817 eV energy without entropy = -444.40075216 energy(sigma->0) = -444.41412950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9664433E-03 (-0.1845768E-04) number of electron 325.9999923 magnetization augmentation part 9.1485354 magnetization Broyden mixing: rms(total) = 0.12879E-01 rms(broyden)= 0.12865E-01 rms(prec ) = 0.14285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1721 2.9767 2.3128 1.8305 1.8305 1.3913 1.1997 1.1997 0.9709 0.9709 0.7684 0.7684 0.8512 0.8512 0.6177 0.6177 0.4226 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36439.77057352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27888671 PAW double counting = 34894.90907603 -34225.31907555 entropy T*S EENTRO = -0.01960605 eigenvalues EBANDS = -2571.03171139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42178461 eV energy without entropy = -444.40217856 energy(sigma->0) = -444.41524926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6471235E-04 (-0.1410587E-04) number of electron 325.9999923 magnetization augmentation part 9.1435477 magnetization Broyden mixing: rms(total) = 0.24222E-02 rms(broyden)= 0.21271E-02 rms(prec ) = 0.24738E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 2.9831 2.2210 1.7614 1.7614 1.4013 1.1774 1.1774 1.0220 1.0220 0.9533 0.9533 0.8830 0.7596 0.7596 0.6182 0.6182 0.4226 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36439.88067657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28330017 PAW double counting = 34897.70673611 -34228.12029150 entropy T*S EENTRO = -0.02066979 eigenvalues EBANDS = -2570.92146689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42184932 eV energy without entropy = -444.40117953 energy(sigma->0) = -444.41495939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.4270038E-03 (-0.4361339E-05) number of electron 325.9999923 magnetization augmentation part 9.1437764 magnetization Broyden mixing: rms(total) = 0.22687E-02 rms(broyden)= 0.22679E-02 rms(prec ) = 0.25890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 3.1214 2.7278 2.7278 1.8012 1.8012 1.1459 1.1459 1.0199 1.0199 1.0914 0.9280 0.9280 0.7689 0.7689 0.8598 0.3448 0.4226 0.6177 0.6177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36440.24452109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28763354 PAW double counting = 34900.35916492 -34230.77373044 entropy T*S EENTRO = -0.02053923 eigenvalues EBANDS = -2570.56150319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42227633 eV energy without entropy = -444.40173710 energy(sigma->0) = -444.41542992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.5113460E-03 (-0.8918977E-05) number of electron 325.9999922 magnetization augmentation part 9.1409319 magnetization Broyden mixing: rms(total) = 0.41215E-02 rms(broyden)= 0.40843E-02 rms(prec ) = 0.44783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 3.7207 2.6309 2.0793 2.0793 1.7051 1.7051 1.0125 1.0125 1.1313 1.1313 0.8897 0.8897 0.7642 0.7642 0.3448 0.4226 0.8917 0.6176 0.6176 0.7678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36440.88143840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29604832 PAW double counting = 34905.06494653 -34235.48159934 entropy T*S EENTRO = -0.02103135 eigenvalues EBANDS = -2569.93093260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42278767 eV energy without entropy = -444.40175632 energy(sigma->0) = -444.41577722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.1013412E-03 (-0.1810708E-05) number of electron 325.9999923 magnetization augmentation part 9.1430322 magnetization Broyden mixing: rms(total) = 0.10732E-02 rms(broyden)= 0.10142E-02 rms(prec ) = 0.11508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 5.3666 2.7566 2.2374 1.7564 1.7564 1.4471 1.4471 1.1126 1.1126 0.9637 0.9637 1.0039 1.0039 0.7647 0.7647 0.3448 0.4226 0.9410 0.6170 0.6170 0.7305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36441.01650326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29202175 PAW double counting = 34901.86537294 -34232.28025951 entropy T*S EENTRO = -0.02062337 eigenvalues EBANDS = -2569.79411672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42288901 eV energy without entropy = -444.40226564 energy(sigma->0) = -444.41601456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.7153426E-04 (-0.2530621E-05) number of electron 325.9999923 magnetization augmentation part 9.1429859 magnetization Broyden mixing: rms(total) = 0.96723E-03 rms(broyden)= 0.96488E-03 rms(prec ) = 0.10217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 5.4874 2.7662 1.9907 1.7281 1.7281 1.6587 1.2763 1.2763 1.0885 1.0885 0.9512 0.9512 0.9640 0.9640 0.7643 0.7643 0.3448 0.4226 0.6169 0.6169 0.6798 0.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36441.14371124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29175763 PAW double counting = 34900.31093865 -34230.72522190 entropy T*S EENTRO = -0.02072004 eigenvalues EBANDS = -2569.66722282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42296055 eV energy without entropy = -444.40224051 energy(sigma->0) = -444.41605387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9313258E-05 (-0.3928344E-06) number of electron 325.9999923 magnetization augmentation part 9.1429859 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21724.64934496 -Hartree energ DENC = -36441.16161812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29179073 PAW double counting = 34900.06432166 -34230.47831052 entropy T*S EENTRO = -0.02067718 eigenvalues EBANDS = -2569.64969558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42296986 eV energy without entropy = -444.40229268 energy(sigma->0) = -444.41607747 -------------------------------------------------------------------------------------------------------- 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 -89.5846 2 -89.6331 3 -89.5850 4 -89.5980 5 -89.7236 6 -89.7443 7 -89.4576 8 -89.9287 9 -89.4634 10 -89.9212 11 -90.5375 12 -89.5584 13 -89.5991 14 -89.5600 15 -89.6377 16 -89.7224 17 -89.7256 18 -89.5734 19 -89.9202 20 -89.5772 21 -89.9291 22 -89.5821 23 -89.6400 24 -89.5833 25 -89.5979 26 -89.8710 27 -89.6989 28 -89.4395 29 -89.9301 30 -89.4444 31 -89.9202 32 -89.5614 33 -89.5981 34 -89.5621 35 -89.6431 36 -89.6826 37 -89.8571 38 -89.6006 39 -89.9196 40 -89.6016 41 -89.9285 42 -90.5267 43 -76.5707 44 -76.5935 45 -76.7221 46 -76.7270 47 -76.5219 48 -76.3211 49 -76.7268 50 -76.7236 51 -76.3063 52 -76.5386 53 -76.7205 54 -76.7247 55 -76.5530 56 -76.5516 57 -76.7263 58 -76.7211 59 -39.8100 60 -40.0281 61 -40.0603 62 -39.7485 63 -40.2354 64 -40.0585 65 -40.0318 66 -40.1880 67 -39.7213 68 -40.0321 69 -40.0590 70 -39.7140 71 -40.0603 72 -40.0286 73 -38.6289 74 -68.4483 75 -80.9039 76 -80.5912 77 -80.5913 78 -80.9509 79 -79.9991 80 -79.7593 E-fermi : -0.5403 XC(G=0): -5.5743 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2518 2.00000 2 -25.2103 2.00000 3 -24.6297 2.00000 4 -24.6147 2.00000 5 -24.1884 2.00000 6 -21.4628 2.00000 7 -21.4196 2.00000 8 -21.3546 2.00000 9 -20.9349 2.00000 10 -20.9311 2.00000 11 -20.9305 2.00000 12 -20.9261 2.00000 13 -20.9257 2.00000 14 -20.7901 2.00000 15 -20.7529 2.00000 16 -20.7074 2.00000 17 -20.6171 2.00000 18 -20.5839 2.00000 19 -20.5487 2.00000 20 -20.4902 2.00000 21 -20.4290 2.00000 22 -20.2141 2.00000 23 -16.4787 2.00000 24 -12.1100 2.00000 25 -11.4434 2.00000 26 -11.1202 2.00000 27 -11.0352 2.00000 28 -10.7353 2.00000 29 -10.7206 2.00000 30 -10.4864 2.00000 31 -10.4163 2.00000 32 -10.2186 2.00000 33 -10.1927 2.00000 34 -10.0841 2.00000 35 -10.0672 2.00000 36 -9.9793 2.00000 37 -9.9760 2.00000 38 -9.8375 2.00000 39 -9.8050 2.00000 40 -9.7878 2.00000 41 -9.5093 2.00000 42 -9.4697 2.00000 43 -9.3925 2.00000 44 -9.3771 2.00000 45 -9.2368 2.00000 46 -9.1299 2.00000 47 -9.0630 2.00000 48 -8.9061 2.00000 49 -8.8339 2.00000 50 -8.6811 2.00000 51 -8.6215 2.00000 52 -8.4913 2.00000 53 -8.4390 2.00000 54 -8.2422 2.00000 55 -8.1470 2.00000 56 -8.0307 2.00000 57 -7.9210 2.00000 58 -7.7654 2.00000 59 -7.5907 2.00000 60 -7.5548 2.00000 61 -7.4702 2.00000 62 -7.4393 2.00000 63 -7.3757 2.00000 64 -7.3541 2.00000 65 -7.1130 2.00000 66 -7.0453 2.00000 67 -6.9829 2.00000 68 -6.8802 2.00000 69 -6.8772 2.00000 70 -6.7893 2.00000 71 -6.7289 2.00000 72 -6.6676 2.00000 73 -6.5998 2.00000 74 -6.5872 2.00000 75 -6.5736 2.00000 76 -6.5204 2.00000 77 -6.4435 2.00000 78 -6.3425 2.00000 79 -6.1692 2.00000 80 -6.0964 2.00000 81 -6.0353 2.00000 82 -5.9240 2.00000 83 -5.7842 2.00000 84 -5.7744 2.00000 85 -5.6057 2.00000 86 -5.5744 2.00000 87 -5.5139 2.00000 88 -5.4929 2.00000 89 -5.4504 2.00000 90 -5.4343 2.00000 91 -5.3214 2.00000 92 -5.2292 2.00000 93 -5.2009 2.00000 94 -5.1485 2.00000 95 -5.0506 2.00000 96 -4.9191 2.00000 97 -4.9089 2.00000 98 -4.8241 2.00000 99 -4.7635 2.00000 100 -4.7497 2.00000 101 -4.7477 2.00000 102 -4.7312 2.00000 103 -4.5834 2.00000 104 -4.5581 2.00000 105 -4.5010 2.00000 106 -4.4547 2.00000 107 -4.4409 2.00000 108 -4.4156 2.00000 109 -4.4070 2.00000 110 -4.3799 2.00000 111 -4.3396 2.00000 112 -4.3134 2.00000 113 -4.3096 2.00000 114 -4.2688 2.00000 115 -4.2185 2.00000 116 -4.1857 2.00000 117 -4.1539 2.00000 118 -4.1507 2.00000 119 -4.0859 2.00000 120 -3.9705 2.00000 121 -3.9353 2.00000 122 -3.9115 2.00000 123 -3.8450 2.00000 124 -3.8419 2.00000 125 -3.7625 2.00000 126 -3.5361 2.00000 127 -3.4889 2.00000 128 -3.4698 2.00000 129 -3.4607 2.00000 130 -3.3763 2.00000 131 -3.3110 2.00000 132 -3.2814 2.00000 133 -3.2302 2.00000 134 -3.2121 2.00000 135 -3.1983 2.00000 136 -2.9443 2.00000 137 -2.9065 2.00000 138 -2.5411 2.00000 139 -2.4241 2.00000 140 -2.3950 2.00000 141 -2.3153 2.00000 142 -2.3109 2.00000 143 -2.2155 2.00000 144 -2.1780 2.00000 145 -2.0898 2.00000 146 -2.0799 2.00000 147 -2.0637 2.00000 148 -2.0447 2.00000 149 -2.0006 2.00000 150 -1.9919 2.00000 151 -1.9696 2.00000 152 -1.9139 2.00000 153 -1.8600 2.00000 154 -1.8370 2.00000 155 -1.7127 2.00000 156 -1.6947 2.00000 157 -1.5503 2.00000 158 -1.5374 2.00000 159 -1.4133 2.00000 160 -1.1984 2.00003 161 -1.0102 2.00441 162 -0.7422 2.05222 163 -0.4656 0.41409 164 -0.4252 0.18261 165 0.5544 -0.00000 166 0.8797 -0.00000 167 0.8851 -0.00000 168 0.9473 -0.00000 169 0.9524 -0.00000 170 0.9565 -0.00000 171 1.1258 -0.00000 172 1.1550 -0.00000 173 1.1817 -0.00000 174 1.2418 -0.00000 175 1.2905 -0.00000 176 1.4569 -0.00000 177 1.4715 -0.00000 178 1.6200 -0.00000 179 1.7691 -0.00000 180 1.8094 -0.00000 181 1.9389 -0.00000 182 1.9417 -0.00000 183 2.3132 -0.00000 184 2.3194 -0.00000 185 2.3955 -0.00000 186 2.4713 -0.00000 187 2.4768 -0.00000 188 2.5124 -0.00000 189 2.6398 -0.00000 190 2.6897 -0.00000 191 2.6987 -0.00000 192 2.7324 -0.00000 193 2.7636 -0.00000 194 2.7729 -0.00000 195 2.7851 -0.00000 196 3.0571 -0.00000 197 3.0654 -0.00000 198 3.1375 -0.00000 199 3.2228 -0.00000 200 3.4104 -0.00000 201 3.4180 -0.00000 202 3.4234 -0.00000 203 3.4500 -0.00000 204 3.4528 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2486 2.00000 2 -25.2121 2.00000 3 -24.6292 2.00000 4 -24.6142 2.00000 5 -24.1877 2.00000 6 -21.3051 2.00000 7 -21.3038 2.00000 8 -21.2722 2.00000 9 -21.2708 2.00000 10 -21.1923 2.00000 11 -21.1725 2.00000 12 -20.9345 2.00000 13 -20.6950 2.00000 14 -20.6422 2.00000 15 -20.6108 2.00000 16 -20.6095 2.00000 17 -20.5745 2.00000 18 -20.5706 2.00000 19 -20.5689 2.00000 20 -20.5471 2.00000 21 -20.3890 2.00000 22 -20.3533 2.00000 23 -16.4782 2.00000 24 -11.5868 2.00000 25 -11.5732 2.00000 26 -10.9945 2.00000 27 -10.9447 2.00000 28 -10.7806 2.00000 29 -10.6884 2.00000 30 -10.5845 2.00000 31 -10.5664 2.00000 32 -10.5393 2.00000 33 -10.4036 2.00000 34 -10.3400 2.00000 35 -10.2635 2.00000 36 -10.1263 2.00000 37 -10.0645 2.00000 38 -10.0321 2.00000 39 -9.9928 2.00000 40 -9.5945 2.00000 41 -9.5684 2.00000 42 -9.4299 2.00000 43 -9.3723 2.00000 44 -9.3019 2.00000 45 -9.2415 2.00000 46 -9.1407 2.00000 47 -9.1382 2.00000 48 -9.0958 2.00000 49 -9.0589 2.00000 50 -8.5821 2.00000 51 -8.4618 2.00000 52 -8.4062 2.00000 53 -8.2058 2.00000 54 -8.2016 2.00000 55 -8.1200 2.00000 56 -8.0514 2.00000 57 -7.9789 2.00000 58 -7.8216 2.00000 59 -7.6112 2.00000 60 -7.3586 2.00000 61 -7.3267 2.00000 62 -7.2760 2.00000 63 -7.2687 2.00000 64 -7.1789 2.00000 65 -7.1486 2.00000 66 -7.1210 2.00000 67 -6.9942 2.00000 68 -6.9020 2.00000 69 -6.8752 2.00000 70 -6.6229 2.00000 71 -6.5906 2.00000 72 -6.5132 2.00000 73 -6.4252 2.00000 74 -6.4014 2.00000 75 -6.2951 2.00000 76 -6.1523 2.00000 77 -5.9639 2.00000 78 -5.8400 2.00000 79 -5.8081 2.00000 80 -5.7862 2.00000 81 -5.7480 2.00000 82 -5.7312 2.00000 83 -5.6492 2.00000 84 -5.6387 2.00000 85 -5.5991 2.00000 86 -5.5011 2.00000 87 -5.4369 2.00000 88 -5.4131 2.00000 89 -5.2464 2.00000 90 -5.2141 2.00000 91 -5.2029 2.00000 92 -5.1817 2.00000 93 -5.1224 2.00000 94 -5.1105 2.00000 95 -5.1002 2.00000 96 -4.9694 2.00000 97 -4.9449 2.00000 98 -4.9207 2.00000 99 -4.8919 2.00000 100 -4.8402 2.00000 101 -4.7770 2.00000 102 -4.7561 2.00000 103 -4.7331 2.00000 104 -4.6940 2.00000 105 -4.6639 2.00000 106 -4.6385 2.00000 107 -4.5655 2.00000 108 -4.5096 2.00000 109 -4.4412 2.00000 110 -4.3777 2.00000 111 -4.3558 2.00000 112 -4.3322 2.00000 113 -4.3113 2.00000 114 -4.2990 2.00000 115 -4.2513 2.00000 116 -4.2121 2.00000 117 -4.2050 2.00000 118 -4.1142 2.00000 119 -4.0903 2.00000 120 -4.0454 2.00000 121 -3.9841 2.00000 122 -3.9611 2.00000 123 -3.8594 2.00000 124 -3.8150 2.00000 125 -3.7332 2.00000 126 -3.7019 2.00000 127 -3.6555 2.00000 128 -3.6463 2.00000 129 -3.5829 2.00000 130 -3.5706 2.00000 131 -3.4512 2.00000 132 -3.4053 2.00000 133 -3.2353 2.00000 134 -3.2023 2.00000 135 -3.1156 2.00000 136 -3.0902 2.00000 137 -3.0155 2.00000 138 -3.0128 2.00000 139 -2.8583 2.00000 140 -2.8400 2.00000 141 -2.8305 2.00000 142 -2.7867 2.00000 143 -2.6725 2.00000 144 -2.6271 2.00000 145 -2.5379 2.00000 146 -2.4699 2.00000 147 -2.4025 2.00000 148 -2.3139 2.00000 149 -2.1610 2.00000 150 -2.0813 2.00000 151 -2.0780 2.00000 152 -1.9816 2.00000 153 -1.9674 2.00000 154 -1.9337 2.00000 155 -1.9212 2.00000 156 -1.7917 2.00000 157 -1.7824 2.00000 158 -1.7005 2.00000 159 -1.6746 2.00000 160 -1.6183 2.00000 161 -1.6039 2.00000 162 -1.4658 2.00000 163 -1.4550 2.00000 164 -0.4643 0.40530 165 0.6184 -0.00000 166 0.6251 -0.00000 167 1.0927 -0.00000 168 1.0942 -0.00000 169 1.7940 -0.00000 170 1.8042 -0.00000 171 1.8536 -0.00000 172 1.8611 -0.00000 173 1.8816 -0.00000 174 1.8882 -0.00000 175 2.0395 -0.00000 176 2.0443 -0.00000 177 2.2378 -0.00000 178 2.2497 -0.00000 179 2.4299 -0.00000 180 2.4414 -0.00000 181 2.5093 -0.00000 182 2.5137 -0.00000 183 2.6098 -0.00000 184 2.6223 -0.00000 185 2.6308 -0.00000 186 2.6463 -0.00000 187 2.6480 -0.00000 188 2.6606 -0.00000 189 2.8494 -0.00000 190 2.8518 -0.00000 191 2.8835 -0.00000 192 2.8944 -0.00000 193 3.0593 -0.00000 194 3.0797 -0.00000 195 3.5837 -0.00000 196 3.5892 -0.00000 197 3.6575 -0.00000 198 3.6690 -0.00000 199 3.7367 -0.00000 200 3.7407 -0.00000 201 3.7537 -0.00000 202 3.7600 -0.00000 203 3.8697 -0.00000 204 3.8824 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.2512 2.00000 2 -25.2096 2.00000 3 -24.6293 2.00000 4 -24.6145 2.00000 5 -24.1882 2.00000 6 -21.4459 2.00000 7 -21.4372 2.00000 8 -21.3542 2.00000 9 -20.9341 2.00000 10 -20.9307 2.00000 11 -20.9301 2.00000 12 -20.9264 2.00000 13 -20.9260 2.00000 14 -20.7901 2.00000 15 -20.7528 2.00000 16 -20.7118 2.00000 17 -20.6175 2.00000 18 -20.5829 2.00000 19 -20.5428 2.00000 20 -20.4683 2.00000 21 -20.4491 2.00000 22 -20.2155 2.00000 23 -16.4786 2.00000 24 -11.8595 2.00000 25 -11.8319 2.00000 26 -11.2301 2.00000 27 -11.2019 2.00000 28 -10.6320 2.00000 29 -10.5668 2.00000 30 -10.2972 2.00000 31 -10.1894 2.00000 32 -10.0845 2.00000 33 -10.0807 2.00000 34 -10.0199 2.00000 35 -9.9730 2.00000 36 -9.9164 2.00000 37 -9.8967 2.00000 38 -9.8754 2.00000 39 -9.8476 2.00000 40 -9.8149 2.00000 41 -9.8000 2.00000 42 -9.5265 2.00000 43 -9.4854 2.00000 44 -9.4143 2.00000 45 -9.3991 2.00000 46 -9.1202 2.00000 47 -9.0895 2.00000 48 -9.0387 2.00000 49 -9.0061 2.00000 50 -8.6897 2.00000 51 -8.5690 2.00000 52 -8.5307 2.00000 53 -8.5153 2.00000 54 -8.2070 2.00000 55 -8.0885 2.00000 56 -8.0166 2.00000 57 -8.0135 2.00000 58 -7.9618 2.00000 59 -7.7222 2.00000 60 -7.4965 2.00000 61 -7.4818 2.00000 62 -7.3905 2.00000 63 -7.2422 2.00000 64 -7.1080 2.00000 65 -7.0308 2.00000 66 -7.0158 2.00000 67 -6.8723 2.00000 68 -6.7893 2.00000 69 -6.7163 2.00000 70 -6.6458 2.00000 71 -6.6000 2.00000 72 -6.5933 2.00000 73 -6.5869 2.00000 74 -6.5793 2.00000 75 -6.5635 2.00000 76 -6.5360 2.00000 77 -6.3891 2.00000 78 -6.3695 2.00000 79 -6.2335 2.00000 80 -6.1414 2.00000 81 -6.0183 2.00000 82 -5.9122 2.00000 83 -5.8558 2.00000 84 -5.8323 2.00000 85 -5.7968 2.00000 86 -5.5485 2.00000 87 -5.5315 2.00000 88 -5.4999 2.00000 89 -5.4463 2.00000 90 -5.2700 2.00000 91 -5.2074 2.00000 92 -5.1881 2.00000 93 -5.1694 2.00000 94 -5.1668 2.00000 95 -5.1594 2.00000 96 -5.1394 2.00000 97 -5.0901 2.00000 98 -4.9846 2.00000 99 -4.9746 2.00000 100 -4.8913 2.00000 101 -4.8534 2.00000 102 -4.7761 2.00000 103 -4.6534 2.00000 104 -4.5736 2.00000 105 -4.5400 2.00000 106 -4.5330 2.00000 107 -4.5164 2.00000 108 -4.4982 2.00000 109 -4.4119 2.00000 110 -4.3700 2.00000 111 -4.3171 2.00000 112 -4.2966 2.00000 113 -4.2940 2.00000 114 -4.2654 2.00000 115 -4.2565 2.00000 116 -4.1946 2.00000 117 -4.1686 2.00000 118 -4.1278 2.00000 119 -4.0796 2.00000 120 -4.0500 2.00000 121 -4.0334 2.00000 122 -3.9797 2.00000 123 -3.7523 2.00000 124 -3.7119 2.00000 125 -3.3963 2.00000 126 -3.3723 2.00000 127 -3.3452 2.00000 128 -3.3262 2.00000 129 -3.2135 2.00000 130 -3.2021 2.00000 131 -3.1845 2.00000 132 -3.1782 2.00000 133 -3.1624 2.00000 134 -3.1198 2.00000 135 -2.9091 2.00000 136 -2.8971 2.00000 137 -2.7232 2.00000 138 -2.6987 2.00000 139 -2.5914 2.00000 140 -2.5457 2.00000 141 -2.5272 2.00000 142 -2.4696 2.00000 143 -2.4404 2.00000 144 -2.4183 2.00000 145 -2.3847 2.00000 146 -2.3137 2.00000 147 -2.1495 2.00000 148 -2.0342 2.00000 149 -1.9987 2.00000 150 -1.9625 2.00000 151 -1.9419 2.00000 152 -1.8357 2.00000 153 -1.8143 2.00000 154 -1.7299 2.00000 155 -1.7203 2.00000 156 -1.4156 2.00000 157 -1.4063 2.00000 158 -1.3518 2.00000 159 -1.3349 2.00000 160 -1.0018 2.00524 161 -0.9932 2.00621 162 -0.8638 2.04451 163 -0.8065 2.06792 164 -0.4650 0.41016 165 0.5938 -0.00000 166 0.6541 -0.00000 167 1.2045 -0.00000 168 1.2105 -0.00000 169 1.2386 -0.00000 170 1.2417 -0.00000 171 1.2998 -0.00000 172 1.3310 -0.00000 173 1.3327 -0.00000 174 1.3387 -0.00000 175 1.3664 -0.00000 176 1.3710 -0.00000 177 1.4253 -0.00000 178 1.4382 -0.00000 179 1.7464 -0.00000 180 1.7604 -0.00000 181 1.8897 -0.00000 182 1.9517 -0.00000 183 1.9896 -0.00000 184 2.0503 -0.00000 185 2.0859 -0.00000 186 2.1164 -0.00000 187 2.2310 -0.00000 188 2.2368 -0.00000 189 2.3411 -0.00000 190 2.3579 -0.00000 191 2.6067 -0.00000 192 2.7075 -0.00000 193 2.7217 -0.00000 194 2.7275 -0.00000 195 2.7589 -0.00000 196 2.7751 -0.00000 197 2.8471 -0.00000 198 2.8794 -0.00000 199 3.1395 -0.00000 200 3.2215 -0.00000 201 3.3339 -0.00000 202 3.3962 -0.00000 203 3.4034 -0.00000 204 3.4128 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.2488 2.00000 2 -25.2123 2.00000 3 -24.6295 2.00000 4 -24.6142 2.00000 5 -24.1881 2.00000 6 -21.2919 2.00000 7 -21.2907 2.00000 8 -21.2869 2.00000 9 -21.2853 2.00000 10 -21.1924 2.00000 11 -21.1726 2.00000 12 -20.9345 2.00000 13 -20.6986 2.00000 14 -20.6463 2.00000 15 -20.5971 2.00000 16 -20.5962 2.00000 17 -20.5830 2.00000 18 -20.5810 2.00000 19 -20.5699 2.00000 20 -20.5414 2.00000 21 -20.3907 2.00000 22 -20.3544 2.00000 23 -16.4783 2.00000 24 -11.3533 2.00000 25 -11.3466 2.00000 26 -11.3347 2.00000 27 -11.3119 2.00000 28 -10.8362 2.00000 29 -10.8355 2.00000 30 -10.7590 2.00000 31 -10.7419 2.00000 32 -10.3969 2.00000 33 -10.2878 2.00000 34 -10.1746 2.00000 35 -10.1719 2.00000 36 -9.9208 2.00000 37 -9.6904 2.00000 38 -9.6110 2.00000 39 -9.5972 2.00000 40 -9.5893 2.00000 41 -9.5868 2.00000 42 -9.5654 2.00000 43 -9.5578 2.00000 44 -9.3372 2.00000 45 -9.2955 2.00000 46 -9.1854 2.00000 47 -9.1661 2.00000 48 -9.1479 2.00000 49 -9.1208 2.00000 50 -9.0283 2.00000 51 -8.9778 2.00000 52 -8.5844 2.00000 53 -8.1321 2.00000 54 -7.9758 2.00000 55 -7.9700 2.00000 56 -7.9645 2.00000 57 -7.9606 2.00000 58 -7.9261 2.00000 59 -7.8008 2.00000 60 -7.6687 2.00000 61 -7.4293 2.00000 62 -7.1876 2.00000 63 -7.0928 2.00000 64 -6.9932 2.00000 65 -6.9263 2.00000 66 -6.7852 2.00000 67 -6.7624 2.00000 68 -6.7533 2.00000 69 -6.6589 2.00000 70 -6.5941 2.00000 71 -6.5861 2.00000 72 -6.5795 2.00000 73 -6.5501 2.00000 74 -6.4928 2.00000 75 -6.2765 2.00000 76 -6.2403 2.00000 77 -6.2319 2.00000 78 -6.2089 2.00000 79 -5.9275 2.00000 80 -5.8322 2.00000 81 -5.8230 2.00000 82 -5.7998 2.00000 83 -5.7596 2.00000 84 -5.6276 2.00000 85 -5.5369 2.00000 86 -5.4868 2.00000 87 -5.4580 2.00000 88 -5.3145 2.00000 89 -5.2803 2.00000 90 -5.2756 2.00000 91 -5.2485 2.00000 92 -5.1447 2.00000 93 -5.0902 2.00000 94 -5.0809 2.00000 95 -4.9612 2.00000 96 -4.9551 2.00000 97 -4.9191 2.00000 98 -4.9150 2.00000 99 -4.8745 2.00000 100 -4.8647 2.00000 101 -4.8345 2.00000 102 -4.8168 2.00000 103 -4.7530 2.00000 104 -4.7349 2.00000 105 -4.6605 2.00000 106 -4.6154 2.00000 107 -4.5991 2.00000 108 -4.5530 2.00000 109 -4.4011 2.00000 110 -4.3480 2.00000 111 -4.3181 2.00000 112 -4.1939 2.00000 113 -4.1049 2.00000 114 -4.0897 2.00000 115 -4.0848 2.00000 116 -4.0822 2.00000 117 -4.0554 2.00000 118 -3.9896 2.00000 119 -3.9217 2.00000 120 -3.8622 2.00000 121 -3.8411 2.00000 122 -3.8281 2.00000 123 -3.8103 2.00000 124 -3.8026 2.00000 125 -3.7639 2.00000 126 -3.7457 2.00000 127 -3.7271 2.00000 128 -3.6934 2.00000 129 -3.6284 2.00000 130 -3.6166 2.00000 131 -3.5680 2.00000 132 -3.5118 2.00000 133 -3.3997 2.00000 134 -3.3966 2.00000 135 -3.3479 2.00000 136 -3.2813 2.00000 137 -3.0848 2.00000 138 -3.0422 2.00000 139 -3.0187 2.00000 140 -3.0095 2.00000 141 -2.6945 2.00000 142 -2.6913 2.00000 143 -2.6314 2.00000 144 -2.6241 2.00000 145 -2.5408 2.00000 146 -2.3136 2.00000 147 -2.3061 2.00000 148 -2.2767 2.00000 149 -2.2574 2.00000 150 -2.2065 2.00000 151 -2.1964 2.00000 152 -2.1772 2.00000 153 -2.1630 2.00000 154 -2.1292 2.00000 155 -2.0896 2.00000 156 -1.6966 2.00000 157 -1.6618 2.00000 158 -1.6026 2.00000 159 -1.5790 2.00000 160 -1.5053 2.00000 161 -1.4840 2.00000 162 -1.4664 2.00000 163 -1.4434 2.00000 164 -0.4646 0.40730 165 1.3979 -0.00000 166 1.4015 -0.00000 167 1.4078 -0.00000 168 1.4153 -0.00000 169 1.4740 -0.00000 170 1.4866 -0.00000 171 1.5054 -0.00000 172 1.5124 -0.00000 173 1.5711 -0.00000 174 1.5839 -0.00000 175 1.6290 -0.00000 176 1.6341 -0.00000 177 2.0178 -0.00000 178 2.0199 -0.00000 179 2.0339 -0.00000 180 2.0394 -0.00000 181 2.3771 -0.00000 182 2.3817 -0.00000 183 2.3916 -0.00000 184 2.4034 -0.00000 185 2.9114 -0.00000 186 2.9128 -0.00000 187 2.9501 -0.00000 188 2.9732 -0.00000 189 3.0243 -0.00000 190 3.0270 -0.00000 191 3.0797 -0.00000 192 3.1133 -0.00000 193 3.3799 -0.00000 194 3.3894 -0.00000 195 3.3925 -0.00000 196 3.4002 -0.00000 197 3.5554 -0.00000 198 3.5762 -0.00000 199 3.5921 -0.00000 200 3.6082 -0.00000 201 4.0092 -0.00000 202 4.0147 -0.00000 203 4.0387 -0.00000 204 4.0412 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.163 26.739 0.001 0.001 0.000 0.003 0.002 0.000 26.739 37.317 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.291 -0.000 -0.000 8.001 -0.001 -0.000 0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000 0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.001 0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000 0.002 0.003 -0.001 8.001 -0.000 -0.001 14.931 -0.000 0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930 total augmentation occupancy for first ion, spin component: 1 5.540 -2.068 0.000 0.020 -0.001 0.003 -0.005 0.000 -2.068 0.885 -0.016 -0.027 0.001 0.002 0.006 -0.000 0.000 -0.016 2.981 0.004 0.010 -0.666 0.003 -0.003 0.020 -0.027 0.004 2.899 0.006 0.003 -0.650 -0.002 -0.001 0.001 0.010 0.006 2.876 -0.003 -0.002 -0.638 0.003 0.002 -0.666 0.003 -0.003 0.157 -0.002 0.001 -0.005 0.006 0.003 -0.650 -0.002 -0.002 0.154 0.000 0.000 -0.000 -0.003 -0.002 -0.638 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 27732.04221-33121.80566 27114.34724 52.05819 -50.78472 -156.16330 Hartree 32143.76846-26854.04419 31151.43107 46.90097 -51.79187 -98.15387 E(xc) -1327.79413 -1329.44628 -1327.27147 0.03772 0.04088 -0.21315 Local -64118.10432 55696.52488-62498.84941 -108.69329 103.42889 229.17854 n-local 898.51876 907.18804 907.93060 -1.45882 0.11840 -0.12121 augment -27.50058 -17.23970 -25.03742 0.42964 0.15722 5.45921 Kinetic 4551.51003 4555.49640 4512.85131 10.33053 -1.46485 18.51271 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0029146 -18.7698532 -20.0414378 -0.3950590 -0.2960560 -1.5010632 in kB -2.2874918 -14.2980707 -15.2667095 -0.3009390 -0.2255228 -1.1434457 external PRESSURE = -10.6174240 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.260E+00 0.139E+03 0.263E+01 0.241E+00 -.139E+03 -.306E+01 0.196E-01 0.530E+00 0.432E+00 0.135E-05 0.372E-03 0.492E-04 -.875E-01 0.791E+02 -.247E+01 0.101E+00 -.794E+02 0.211E+01 -.163E-01 0.285E+00 0.350E+00 -.169E-04 0.578E-03 -.599E-04 -.207E+00 0.139E+03 -.258E+01 0.177E+00 -.139E+03 0.301E+01 0.291E-01 0.528E+00 -.426E+00 0.836E-05 0.391E-03 -.117E-03 0.378E+00 0.847E+02 -.105E+01 -.398E+00 -.843E+02 0.996E+00 0.146E-01 -.451E+00 0.548E-01 0.215E-04 0.604E-03 -.173E-03 -.318E+01 -.337E+02 0.472E+02 0.394E+01 0.343E+02 -.493E+02 -.758E+00 -.492E+00 0.209E+01 -.242E-04 -.554E-03 -.397E-03 0.103E+02 -.433E+02 -.340E+02 -.105E+02 0.423E+02 0.359E+02 0.238E+00 0.105E+01 -.185E+01 0.982E-04 -.979E-03 0.936E-04 -.146E+01 0.253E+02 0.875E+00 0.141E+01 -.246E+02 -.154E+01 0.559E-01 -.665E+00 0.677E+00 -.547E-04 0.838E-03 -.149E-03 -.278E+01 0.207E+03 0.518E+02 0.278E+01 -.206E+03 -.534E+02 -.283E-02 -.110E+01 0.157E+01 0.119E-04 0.102E-02 -.458E-03 0.175E+01 0.247E+02 -.127E+01 -.161E+01 -.241E+02 0.187E+01 -.136E+00 -.579E+00 -.607E+00 0.476E-04 0.799E-03 0.485E-04 -.282E+01 0.208E+03 -.502E+02 0.282E+01 -.207E+03 0.517E+02 -.206E-02 -.133E+01 -.154E+01 0.171E-04 0.890E-03 -.109E-03 -.152E+02 -.345E+03 0.153E+02 0.181E+02 0.346E+03 -.139E+02 -.294E+01 -.106E+00 -.138E+01 -.469E-03 -.431E-03 -.106E-02 -.329E+00 0.137E+03 0.331E+01 0.311E+00 -.138E+03 -.357E+01 0.208E-01 0.264E+00 0.263E+00 -.950E-05 0.526E-03 -.121E-04 -.429E+00 0.847E+02 0.108E+01 0.449E+00 -.842E+02 -.101E+01 -.178E-01 -.438E+00 -.670E-01 -.222E-04 0.622E-03 0.153E-03 -.159E+00 0.137E+03 -.339E+01 0.143E+00 -.138E+03 0.363E+01 0.176E-01 0.288E+00 -.243E+00 0.114E-04 0.502E-03 0.747E-04 0.155E+00 0.788E+02 0.254E+01 -.156E+00 -.791E+02 -.217E+01 -.314E-03 0.287E+00 -.363E+00 0.179E-04 0.592E-03 0.921E-04 -.500E+01 -.423E+02 0.343E+02 0.491E+01 0.413E+02 -.361E+02 0.857E-01 0.100E+01 0.180E+01 -.167E-03 -.805E-03 -.984E-04 0.418E+01 -.325E+02 -.454E+02 -.464E+01 0.330E+02 0.476E+02 0.452E+00 -.443E+00 -.223E+01 0.313E-04 -.503E-03 0.469E-03 -.944E+00 0.203E+02 0.165E+01 0.107E+01 -.196E+02 -.196E+01 -.126E+00 -.714E+00 0.310E+00 -.600E-05 0.466E-03 -.230E-03 -.275E+01 0.209E+03 0.503E+02 0.275E+01 -.207E+03 -.518E+02 -.326E-02 -.134E+01 0.154E+01 0.103E-04 0.685E-03 0.886E-04 0.120E+01 0.200E+02 -.161E+01 -.136E+01 -.193E+02 0.191E+01 0.157E+00 -.689E+00 -.299E+00 0.895E-05 0.483E-03 0.317E-03 -.273E+01 0.207E+03 -.519E+02 0.273E+01 -.206E+03 0.535E+02 0.363E-02 -.111E+01 -.159E+01 0.826E-05 0.869E-03 0.516E-03 -.141E+00 0.139E+03 0.260E+01 0.126E+00 -.139E+03 -.304E+01 0.143E-01 0.509E+00 0.446E+00 -.222E-05 0.385E-03 0.483E-04 0.183E+00 0.802E+02 -.217E+01 -.189E+00 -.805E+02 0.185E+01 0.846E-02 0.269E+00 0.315E+00 0.150E-04 0.638E-03 -.350E-04 -.320E+00 0.139E+03 -.253E+01 0.282E+00 -.139E+03 0.297E+01 0.392E-01 0.513E+00 -.443E+00 -.574E-05 0.401E-03 -.114E-03 -.260E+00 0.850E+02 -.111E+01 0.290E+00 -.846E+02 0.104E+01 -.270E-01 -.418E+00 0.723E-01 -.178E-04 0.614E-03 -.173E-03 0.339E+01 -.801E+01 0.488E+02 -.306E+01 0.717E+01 -.517E+02 -.336E+00 0.878E+00 0.288E+01 -.647E-04 -.255E-02 -.202E-02 -.682E+01 -.423E+02 -.363E+02 0.667E+01 0.412E+02 0.381E+02 0.146E+00 0.112E+01 -.180E+01 -.106E-03 -.503E-03 -.270E-03 0.112E+01 0.273E+02 0.968E+00 -.116E+01 -.265E+02 -.176E+01 0.451E-01 -.826E+00 0.797E+00 0.439E-04 0.863E-03 -.145E-03 -.279E+01 0.207E+03 0.517E+02 0.278E+01 -.206E+03 -.533E+02 0.473E-02 -.111E+01 0.158E+01 0.167E-04 0.105E-02 -.480E-03 -.729E+00 0.269E+02 -.152E+01 0.837E+00 -.261E+02 0.226E+01 -.105E+00 -.766E+00 -.752E+00 -.439E-04 0.852E-03 0.226E-04 -.280E+01 0.209E+03 -.501E+02 0.280E+01 -.207E+03 0.516E+02 -.376E-02 -.134E+01 -.152E+01 0.835E-06 0.821E-03 -.156E-03 -.203E+00 0.138E+03 0.332E+01 0.174E+00 -.138E+03 -.357E+01 0.289E-01 0.275E+00 0.251E+00 0.851E-05 0.541E-03 -.676E-05 0.324E+00 0.849E+02 0.119E+01 -.343E+00 -.845E+02 -.109E+01 0.168E-01 -.417E+00 -.917E-01 0.215E-04 0.637E-03 0.157E-03 -.263E+00 0.137E+03 -.334E+01 0.250E+00 -.138E+03 0.359E+01 0.125E-01 0.307E+00 -.252E+00 -.116E-04 0.524E-03 0.763E-04 -.192E+00 0.800E+02 0.222E+01 0.209E+00 -.803E+02 -.189E+01 -.157E-01 0.286E+00 -.328E+00 -.200E-04 0.656E-03 0.655E-04 0.136E+02 -.405E+02 0.354E+02 -.137E+02 0.393E+02 -.372E+02 0.865E-01 0.113E+01 0.177E+01 0.141E-03 -.760E-03 -.374E-04 -.411E+01 -.575E+01 -.459E+02 0.406E+01 0.499E+01 0.488E+02 0.584E-01 0.807E+00 -.298E+01 0.717E-04 -.261E-02 0.212E-02 0.187E+01 0.251E+02 0.258E+00 -.184E+01 -.245E+02 -.490E+00 -.244E-01 -.561E+00 0.231E+00 0.127E-04 0.329E-03 -.307E-03 -.275E+01 0.209E+03 0.502E+02 0.275E+01 -.208E+03 -.518E+02 -.320E-03 -.136E+01 0.153E+01 0.137E-04 0.757E-03 0.384E-04 -.191E+01 0.246E+02 -.730E-02 0.185E+01 -.241E+02 0.240E+00 0.620E-01 -.546E+00 -.228E+00 -.834E-05 0.360E-03 0.411E-03 -.270E+01 0.207E+03 -.520E+02 0.270E+01 -.206E+03 0.536E+02 -.387E-02 -.112E+01 -.158E+01 0.152E-04 0.946E-03 0.568E-03 0.145E+02 -.346E+03 -.172E+02 -.177E+02 0.346E+03 0.160E+02 0.318E+01 -.199E-01 0.114E+01 0.580E-03 -.118E-03 0.131E-02 -.134E+02 -.200E+03 0.136E+02 0.173E+02 0.193E+03 0.386E+01 -.390E+01 0.698E+01 -.175E+02 -.326E-03 -.274E-02 -.251E-02 -.150E+01 -.452E+03 -.567E+01 0.238E+02 0.473E+03 0.124E+02 -.223E+02 -.214E+02 -.668E+01 0.319E-03 -.364E-02 0.398E-03 0.260E+02 0.616E+03 0.505E+02 -.496E+02 -.637E+03 -.567E+02 0.236E+02 0.209E+02 0.620E+01 0.257E-03 0.200E-02 -.455E-03 0.262E+02 0.619E+03 -.502E+02 -.500E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 0.219E-03 0.839E-03 -.422E-03 -.108E+01 -.435E+03 0.147E+02 0.240E+02 0.456E+03 -.213E+02 -.229E+02 -.207E+02 0.663E+01 0.347E-03 -.285E-02 -.590E-03 -.318E+02 -.343E+03 -.582E+02 0.637E+02 0.346E+03 0.423E+02 -.318E+02 -.321E+01 0.159E+02 0.137E-03 -.351E-02 0.104E-02 0.261E+02 0.619E+03 0.504E+02 -.499E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.648E+01 0.241E-03 0.580E-03 -.411E-04 0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.207E+02 -.610E+01 0.200E-03 0.170E-02 0.876E-03 0.355E+02 -.338E+03 0.537E+02 -.666E+02 0.341E+03 -.365E+02 0.311E+02 -.295E+01 -.172E+02 -.235E-03 -.358E-02 -.652E-03 -.462E+02 -.441E+03 -.201E+02 0.685E+02 0.462E+03 0.263E+02 -.222E+02 -.211E+02 -.624E+01 -.436E-03 -.283E-02 0.234E-03 0.258E+02 0.616E+03 0.504E+02 -.493E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.615E+01 0.199E-03 0.194E-02 -.436E-03 0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.210E+02 -.654E+01 0.161E-03 0.799E-03 -.396E-03 -.471E+02 -.452E+03 0.703E+01 0.696E+02 0.472E+03 -.135E+02 -.225E+02 -.209E+02 0.642E+01 -.638E-03 -.341E-02 -.748E-03 0.689E+01 -.204E+03 -.131E+02 -.966E+01 0.197E+03 -.399E+01 0.276E+01 0.647E+01 0.171E+02 0.318E-03 -.267E-02 0.294E-02 0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.237E+02 0.210E+02 0.649E+01 0.177E-03 0.559E-03 -.712E-04 0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.607E+01 0.230E-03 0.175E-02 0.865E-03 0.404E+02 -.850E+02 0.316E+02 -.455E+02 0.859E+02 -.361E+02 0.514E+01 -.834E+00 0.452E+01 -.761E-04 -.549E-03 -.834E-04 -.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.806E+00 -.466E+01 0.590E-04 0.213E-03 0.461E-04 -.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.847E+00 0.470E+01 0.854E-04 -.168E-04 -.116E-03 0.420E+02 -.852E+02 -.289E+02 -.471E+02 0.862E+02 0.334E+02 0.512E+01 -.103E+01 -.449E+01 0.847E-04 -.480E-03 -.345E-04 0.446E+02 -.117E+03 -.170E+02 -.507E+02 0.123E+03 0.167E+02 0.607E+01 -.550E+01 0.306E+00 0.246E-03 -.880E-03 0.110E-03 -.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.470E+01 0.342E-04 -.253E-04 -.202E-04 -.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 0.308E-04 0.200E-03 0.657E-04 -.425E+02 -.116E+03 0.178E+02 0.485E+02 0.121E+03 -.176E+02 -.600E+01 -.547E+01 -.185E+00 -.289E-03 -.925E-03 -.207E-04 0.382E+02 -.818E+02 0.300E+02 -.433E+02 0.827E+02 -.344E+02 0.517E+01 -.922E+00 0.439E+01 0.211E-03 -.454E-03 0.164E-03 -.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.810E+00 -.467E+01 0.658E-04 0.213E-03 0.448E-04 -.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.471E+01 0.475E-04 -.139E-04 -.910E-04 0.348E+02 -.845E+02 -.330E+02 -.398E+02 0.854E+02 0.374E+02 0.504E+01 -.913E+00 -.443E+01 -.206E-03 -.498E-03 0.313E-04 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.113E-03 -.305E-04 0.506E-04 -.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.101E-03 0.198E-03 0.500E-05 0.985E+01 -.141E+03 -.791E+01 -.104E+02 0.147E+03 0.832E+01 0.493E+00 -.669E+01 -.407E+00 0.216E-04 -.131E-02 0.147E-03 0.847E+01 -.488E+03 -.792E+01 -.835E+01 0.485E+03 0.789E+01 -.909E-01 0.299E+01 0.329E-01 0.183E-03 -.521E-02 0.351E-03 -.207E+03 -.746E+03 -.509E+02 0.248E+03 0.759E+03 0.442E+02 -.411E+02 -.132E+02 0.661E+01 0.208E-03 -.461E-02 0.110E-02 -.538E+02 -.772E+03 0.323E+03 0.645E+02 0.791E+03 -.366E+03 -.107E+02 -.187E+02 0.429E+02 0.522E-03 -.430E-02 -.298E-02 0.509E+02 -.779E+03 -.324E+03 -.607E+02 0.797E+03 0.367E+03 0.984E+01 -.184E+02 -.431E+02 0.118E-03 -.379E-02 0.283E-02 0.204E+03 -.745E+03 0.564E+02 -.245E+03 0.757E+03 -.512E+02 0.409E+02 -.127E+02 -.522E+01 -.436E-03 -.550E-02 -.147E-03 0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.704E+03 0.203E+03 0.120E+02 -.567E+01 -.113E+02 -.250E-02 0.142E-02 0.514E-02 -.206E+03 -.678E+03 0.210E+03 0.218E+03 0.681E+03 -.221E+03 -.123E+02 -.279E+01 0.114E+02 0.228E-02 0.130E-02 -.270E-02 ----------------------------------------------------------------------------------------------- -.755E+02 0.779E+00 0.866E+00 0.114E-12 -.227E-12 -.199E-12 0.754E+02 -.774E+00 -.879E+00 0.226E-02 -.293E-01 0.403E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49750 7.76717 0.68747 0.000907 0.004592 0.000313 6.49878 9.75241 4.82050 -0.001992 -0.000617 -0.003562 0.74899 7.76794 2.09411 -0.000549 0.002570 0.003666 0.75070 9.69969 3.44712 -0.005181 0.002161 0.002113 6.54021 13.69247 4.71378 -0.001554 0.020564 0.013292 0.78985 13.60409 3.34631 0.002404 -0.005256 -0.006736 6.51115 11.60363 0.70132 0.003773 -0.009098 0.008333 6.47006 5.79634 4.78984 0.002078 0.000309 0.001602 0.75911 11.60548 2.09325 -0.000839 -0.010826 -0.005515 0.72300 5.77977 3.40539 0.001027 -0.000531 0.000584 2.64799 16.64053 5.64723 -0.031094 0.004293 0.059524 6.49679 7.78355 6.11493 0.003390 0.002847 0.000640 6.50670 9.70249 10.17662 0.003087 0.003782 -0.002823 0.75073 7.78631 7.51136 0.002210 0.001104 0.002207 0.75833 9.75967 8.80054 -0.000552 -0.004833 0.003685 6.51353 13.59780 10.28170 -0.003283 0.001389 0.017242 0.75698 13.69192 8.91424 -0.002865 0.049616 -0.021840 6.51162 11.74866 6.10325 -0.002569 -0.003957 -0.002509 6.46970 5.77739 10.21639 0.001168 0.000040 -0.000766 0.75615 11.75450 7.51285 -0.002146 -0.008354 0.001776 0.72259 5.79666 8.83196 0.001446 0.001207 -0.001060 2.66445 7.76572 0.68811 0.000045 0.000076 0.000297 2.66893 9.74981 4.81754 0.002402 -0.014199 -0.012934 4.58080 7.76474 2.09206 0.001964 0.004629 0.002543 4.58551 9.69645 3.44345 0.003369 0.006257 -0.001199 2.72367 13.64666 4.69020 -0.001699 0.037214 0.026369 4.64018 13.59709 3.32892 -0.007719 0.004320 0.004159 2.67169 11.59609 0.71179 0.002791 -0.006299 0.006653 2.63975 5.79476 4.78947 0.001122 -0.000342 -0.000810 4.59730 11.59909 2.08306 0.003168 -0.004044 -0.006955 4.55497 5.77738 3.40347 0.001354 0.001226 0.001909 2.66692 7.78232 6.11420 0.000190 -0.003250 0.001956 2.67048 9.70087 10.17926 -0.001249 -0.000196 -0.000935 4.58182 7.78579 7.51360 0.000925 -0.004012 -0.004248 4.58830 9.75570 8.80660 0.002110 -0.007058 0.006796 2.66198 13.58747 10.29764 0.010233 0.009477 0.008194 4.57460 13.64244 8.93989 0.009553 0.045184 -0.026093 2.67450 11.73595 6.11130 0.002577 -0.009263 -0.001239 2.63716 5.77614 10.21742 0.003209 -0.000271 -0.000776 4.59407 11.73971 7.50659 0.002433 -0.007164 0.005100 4.55353 5.79650 8.83320 0.000255 -0.001558 0.000022 4.62626 16.66061 8.03227 -0.033504 -0.004618 -0.023415 2.77865 15.01986 5.61478 0.009150 -0.018305 -0.029447 0.85368 14.93174 2.30872 -0.005669 -0.007900 0.005041 2.55593 4.49938 5.86905 0.001796 0.004048 -0.000737 0.63855 4.47151 2.34102 0.001655 0.003651 0.001128 2.76618 14.90741 0.50013 -0.003558 -0.008918 0.000981 0.85816 15.10355 8.04565 0.022849 -0.081678 0.030843 2.55395 4.46850 0.44513 0.001942 0.002222 -0.002029 0.64003 4.50458 7.74817 0.001806 0.002836 0.001103 6.45921 15.08693 5.60939 -0.006398 -0.020197 -0.016115 4.70214 14.91481 2.28360 0.001730 -0.003884 0.003901 6.38684 4.50234 5.87105 0.001683 0.001949 -0.001788 4.47116 4.46822 2.34017 0.001086 0.003423 0.001446 6.60429 14.92446 0.48047 -0.002576 -0.000698 -0.000917 4.53629 15.03747 8.05091 -0.010461 -0.023511 0.025437 6.38720 4.47035 0.44475 0.001529 0.003010 -0.001789 4.47110 4.50500 7.74899 0.001792 0.000795 0.000844 0.08903 15.01953 1.65510 -0.002182 0.010381 -0.001360 7.14780 4.41979 6.52311 0.002245 -0.001772 -0.000510 1.39716 4.38406 1.68870 0.002145 -0.000434 -0.000316 2.00277 15.02315 1.15031 0.002177 0.002437 -0.001825 0.11516 15.73771 8.02647 -0.064223 0.039789 0.003839 7.14528 4.38569 1.09825 0.001786 -0.001259 -0.000386 1.40130 4.42034 7.09688 0.002165 -0.000890 -0.000089 7.20150 15.72549 5.61292 0.000148 0.008288 -0.008623 3.92648 15.01512 1.64338 0.001547 0.006006 0.003086 3.31630 4.41646 6.52154 0.002693 0.000142 0.000167 5.22939 4.38225 1.68724 0.001898 -0.000895 -0.000411 5.83813 15.02512 1.13477 0.004514 0.001874 -0.010545 3.31273 4.38227 1.09746 0.002178 -0.000802 0.000049 5.23246 4.42203 7.09752 0.002632 -0.001918 -0.000713 3.50816 18.35842 6.93887 -0.018693 -0.016236 0.006843 3.58659 17.32114 6.87503 0.028641 -0.030346 0.005488 6.18510 17.02350 7.81812 0.008547 -0.007853 -0.021764 2.99379 17.22955 4.20577 0.056415 0.003260 -0.048854 4.30859 17.24912 9.48192 -0.010029 -0.014917 0.035655 1.07630 16.98075 5.81257 -0.048334 -0.013397 -0.006381 3.24819 20.09685 7.21675 0.034391 0.004621 -0.034931 4.43720 20.15229 6.10990 -0.001411 0.059967 0.008115 ----------------------------------------------------------------------------------- total drift: -0.041378 -0.024219 -0.008835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4229698610 eV energy without entropy= -444.4022926792 energy(sigma->0) = -444.41607747 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.061 1.708 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.925 0.163 1.792 6 0.709 0.928 0.151 1.788 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.069 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.929 0.151 1.789 17 0.705 0.925 0.162 1.791 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.164 1.786 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.709 0.931 0.152 1.792 37 0.704 0.919 0.165 1.788 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.485 2.068 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.245 2.940 0.010 4.195 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.959 2.263 0.008 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.230 77 1.474 3.751 0.006 5.230 78 1.472 3.755 0.005 5.231 79 1.503 3.555 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.39 5.00 177.22 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 779.960 User time (sec): 778.320 System time (sec): 1.640 Elapsed time (sec): 780.063 Maximum memory used (kb): 1588332. Average memory used (kb): N/A Minor page faults: 172749 Major page faults: 0 Voluntary context switches: 8184