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 20:57:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.063- 13 2.37 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.102 0.537 0.308- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.850 0.459 0.064- 13 2.34 30 2.35 9 2.36 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.35 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.655 0.516- 43 1.59 76 1.59 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.38 16 0.851 0.538 0.946- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.105 0.541 0.826- 48 1.68 36 2.33 16 2.35 20 2.40 18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.466 0.693- 38 2.36 18 2.36 15 2.38 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.537 0.431- 43 1.69 6 2.35 27 2.35 38 2.37 27 0.608 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.34 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.352 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.34 37 0.597 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.38 38 0.349 0.463 0.565- 23 2.36 40 2.36 20 2.36 26 2.37 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.608 0.658 0.736- 77 1.59 56 1.60 75 1.60 74 1.78 43 0.348 0.592 0.518- 11 1.59 26 1.69 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.69 48 0.136 0.600 0.757- 63 0.97 17 1.68 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.01 21 1.69 51 0.851 0.594 0.529- 66 0.97 5 1.68 52 0.613 0.591 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.590 0.596 0.741- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.033 0.620 0.732- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.938 0.621 0.516- 51 0.97 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.418 0.757 0.667- 79 0.93 74 0.485 0.686 0.613- 80 1.43 11 1.77 42 1.78 75 0.805 0.678 0.717- 42 1.60 76 0.345 0.681 0.383- 11 1.59 77 0.540 0.685 0.860- 42 1.59 78 0.138 0.671 0.561- 11 1.61 79 0.411 0.793 0.684- 73 0.93 80 0.612 0.712 0.536- 74 1.43 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) 0.848759700 0.307481160 0.063476410 0.849409950 0.385202540 0.444250590 0.098716700 0.307340200 0.192620960 0.098700540 0.383563600 0.318109050 0.855031730 0.540016810 0.436517220 0.101623510 0.537027740 0.307513980 0.850108850 0.459282240 0.063690670 0.845145360 0.229596050 0.442007810 0.098674640 0.458593990 0.191508410 0.095027650 0.228854920 0.314147840 0.330829730 0.654692740 0.516244780 0.849185920 0.307900790 0.565122440 0.849474770 0.383998770 0.938385150 0.099304360 0.308738270 0.693524780 0.099635940 0.386957480 0.812771470 0.851334160 0.538460810 0.946444910 0.105328610 0.541398770 0.825935000 0.850472190 0.463611910 0.563872620 0.845073780 0.228829800 0.942490390 0.099027210 0.465729010 0.693059190 0.095288180 0.229783920 0.815057790 0.348730090 0.307432630 0.063483020 0.348770960 0.385381020 0.443771710 0.598732340 0.307533570 0.192751820 0.599556310 0.383821090 0.318483810 0.353610610 0.536985780 0.430666260 0.607557610 0.537855970 0.308614110 0.350924090 0.458098490 0.067942780 0.345031560 0.229548990 0.441871070 0.602372580 0.458974160 0.192227030 0.595068540 0.229030690 0.314303310 0.348692970 0.307992970 0.564481220 0.349362410 0.383944510 0.938909160 0.598652520 0.308305490 0.692950180 0.599183760 0.386181000 0.812934350 0.351634080 0.536263970 0.952143980 0.597493020 0.539510590 0.823780240 0.348501910 0.462960310 0.564909580 0.345160620 0.228799580 0.942617470 0.599677040 0.464337750 0.691470690 0.595014830 0.229594500 0.814901280 0.607802790 0.658367200 0.736075890 0.347778980 0.592094490 0.518296250 0.110782160 0.590201490 0.212982310 0.334424520 0.178050770 0.540763780 0.084123040 0.177004190 0.216229200 0.363659300 0.589235410 0.046678430 0.136216820 0.600194530 0.757097900 0.334266670 0.177075100 0.040856420 0.084518560 0.178779100 0.714756530 0.851301490 0.593508100 0.528797120 0.612971520 0.590795200 0.213610860 0.834279370 0.178166240 0.541072090 0.584392360 0.177240670 0.216207520 0.860371240 0.590565570 0.044056920 0.590300250 0.595515260 0.740919050 0.834269120 0.177096940 0.040729800 0.584371800 0.178484810 0.714939800 0.012107130 0.593127020 0.151508200 0.933310360 0.175119230 0.601555060 0.182919710 0.173705380 0.155760210 0.263180310 0.593625590 0.106001770 0.032715570 0.619672620 0.732223370 0.933081840 0.173808710 0.101206490 0.183690730 0.175459250 0.654435580 0.938268490 0.620881970 0.516306420 0.513046030 0.593325590 0.152650030 0.433421990 0.174857130 0.601193730 0.683176210 0.173964740 0.155720930 0.761433610 0.593886330 0.105357510 0.433053630 0.173839230 0.101351360 0.683498600 0.175291180 0.654545970 0.417835360 0.756558550 0.666558630 0.484815110 0.685968640 0.612917880 0.804972140 0.677809220 0.716690750 0.344796640 0.680567320 0.382746730 0.540010800 0.685215960 0.859698470 0.138086310 0.671362630 0.561136410 0.411376250 0.792607460 0.684233790 0.611534380 0.711790910 0.536417660 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) 0.84875970 0.30748116 0.06347641 0.84940995 0.38520254 0.44425059 0.09871670 0.30734020 0.19262096 0.09870054 0.38356360 0.31810905 0.85503173 0.54001681 0.43651722 0.10162351 0.53702774 0.30751398 0.85010885 0.45928224 0.06369067 0.84514536 0.22959605 0.44200781 0.09867464 0.45859399 0.19150841 0.09502765 0.22885492 0.31414784 0.33082973 0.65469274 0.51624478 0.84918592 0.30790079 0.56512244 0.84947477 0.38399877 0.93838515 0.09930436 0.30873827 0.69352478 0.09963594 0.38695748 0.81277147 0.85133416 0.53846081 0.94644491 0.10532861 0.54139877 0.82593500 0.85047219 0.46361191 0.56387262 0.84507378 0.22882980 0.94249039 0.09902721 0.46572901 0.69305919 0.09528818 0.22978392 0.81505779 0.34873009 0.30743263 0.06348302 0.34877096 0.38538102 0.44377171 0.59873234 0.30753357 0.19275182 0.59955631 0.38382109 0.31848381 0.35361061 0.53698578 0.43066626 0.60755761 0.53785597 0.30861411 0.35092409 0.45809849 0.06794278 0.34503156 0.22954899 0.44187107 0.60237258 0.45897416 0.19222703 0.59506854 0.22903069 0.31430331 0.34869297 0.30799297 0.56448122 0.34936241 0.38394451 0.93890916 0.59865252 0.30830549 0.69295018 0.59918376 0.38618100 0.81293435 0.35163408 0.53626397 0.95214398 0.59749302 0.53951059 0.82378024 0.34850191 0.46296031 0.56490958 0.34516062 0.22879958 0.94261747 0.59967704 0.46433775 0.69147069 0.59501483 0.22959450 0.81490128 0.60780279 0.65836720 0.73607589 0.34777898 0.59209449 0.51829625 0.11078216 0.59020149 0.21298231 0.33442452 0.17805077 0.54076378 0.08412304 0.17700419 0.21622920 0.36365930 0.58923541 0.04667843 0.13621682 0.60019453 0.75709790 0.33426667 0.17707510 0.04085642 0.08451856 0.17877910 0.71475653 0.85130149 0.59350810 0.52879712 0.61297152 0.59079520 0.21361086 0.83427937 0.17816624 0.54107209 0.58439236 0.17724067 0.21620752 0.86037124 0.59056557 0.04405692 0.59030025 0.59551526 0.74091905 0.83426912 0.17709694 0.04072980 0.58437180 0.17848481 0.71493980 0.01210713 0.59312702 0.15150820 0.93331036 0.17511923 0.60155506 0.18291971 0.17370538 0.15576021 0.26318031 0.59362559 0.10600177 0.03271557 0.61967262 0.73222337 0.93308184 0.17380871 0.10120649 0.18369073 0.17545925 0.65443558 0.93826849 0.62088197 0.51630642 0.51304603 0.59332559 0.15265003 0.43342199 0.17485713 0.60119373 0.68317621 0.17396474 0.15572093 0.76143361 0.59388633 0.10535751 0.43305363 0.17383923 0.10135136 0.68349860 0.17529118 0.65454597 0.41783536 0.75655855 0.66655863 0.48481511 0.68596864 0.61291788 0.80497214 0.67780922 0.71669075 0.34479664 0.68056732 0.38274673 0.54001080 0.68521596 0.85969847 0.13808631 0.67136263 0.56113641 0.41137625 0.79260746 0.68423379 0.61153438 0.71179091 0.53641766 position of ions in cartesian coordinates (Angst): 6.50413046 7.78732935 0.68791036 6.50911339 9.75571657 4.81445915 0.75647594 7.78375937 2.08748342 0.75635211 9.71420845 3.44743048 6.55219365 13.67657373 4.73065061 0.77875112 13.60087195 3.33260895 6.51446913 11.63187387 0.69023235 6.47643341 5.81479548 4.79015356 0.75615363 11.61444311 2.07542643 0.72820638 5.79602547 3.40450182 2.53518130 16.58087927 5.59467890 6.50739662 7.79795699 6.12437881 6.50961011 9.72522965 10.16952385 0.76097924 7.81916717 7.51590836 0.76352017 9.80016253 8.80821574 6.52385880 13.63716617 10.25686957 0.80714367 13.71157353 8.95087234 6.51725344 11.74152796 6.11083419 6.47588488 5.79538928 10.21401340 0.75885541 11.79514605 7.51086264 0.73020285 5.81955351 8.83299319 2.67235355 7.78610027 0.68798199 2.67266674 9.76023679 4.80926940 4.58814579 7.78865670 2.08890159 4.59445996 9.72072969 3.45149185 2.70975347 13.59980926 4.66724223 4.65577472 13.62184787 3.34453135 2.68916639 11.60189398 0.73631357 2.64401135 5.81360363 4.78867167 4.61604132 11.62407137 2.08321430 4.56006973 5.80047706 3.40618669 2.67206910 7.80029156 6.11742975 2.67719908 9.72385545 10.17520268 4.58753413 7.80820650 7.50968127 4.59160507 9.78049724 8.80998091 2.69460712 13.58152856 10.31863187 4.57864876 13.66375310 8.92752064 2.67060499 11.72502540 6.12207199 2.64500035 5.79462392 10.21539060 4.59538513 11.75991072 7.49364765 4.55965814 5.81475623 8.83129705 4.65765356 16.67393938 7.97704580 2.66506510 14.99550347 5.61691122 0.84893477 14.94756098 2.30814467 2.56272854 4.50934941 5.86039768 0.64464327 4.48284352 2.34333206 2.78675758 14.92309384 0.50586628 1.04384311 15.20064671 8.20486679 2.56151892 4.48463940 0.44277165 0.64767418 4.52779524 7.74600235 6.52360845 15.03130484 5.73071188 4.69726205 14.96259739 2.31495643 6.39316624 4.51227383 5.86373892 4.47825709 4.48883266 2.34309711 6.59311085 14.95678174 0.47745630 4.52352985 15.08213858 8.02953238 6.39308769 4.48519252 0.44139943 4.47809954 4.52034200 7.74798850 0.09277815 15.02165353 1.64193376 7.15205062 4.43510464 6.51920859 1.40173203 4.39929719 1.68801389 2.01677703 15.03428042 1.14876874 0.25070268 15.69395271 7.93529504 7.15029945 4.40191415 1.09680105 1.40764043 4.44371606 7.09228853 7.19004527 15.72458095 5.59534691 3.93152303 15.02668256 1.65430806 3.32135605 4.42846665 6.51529276 5.23524761 4.40586580 1.68758821 5.83494190 15.04088397 1.14178673 3.31853327 4.40268711 1.09837104 5.23771812 4.43945948 7.09348486 3.20191415 19.16075315 7.22366918 3.71518667 17.37297897 6.64235042 6.16858201 17.16633187 7.76696400 2.64221113 17.23618406 4.14792583 4.13815676 17.35391645 9.31677584 1.05816920 17.00306424 6.08118117 3.15241734 20.07373505 7.41521948 4.68624911 18.02695894 5.81329765 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2352 Maximum index for augmentation-charges 4209 (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 : 1696 total energy-change (2. order) : 0.2100609E+04 (-0.1160527E+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 = 23142.73070092 -Hartree energ DENC = -37318.06699753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36277344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02425829 eigenvalues EBANDS = -534.48052758 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.60904385 eV energy without entropy = 2100.63330214 energy(sigma->0) = 2100.61712994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2239056E+04 (-0.2150245E+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 = 23142.73070092 -Hartree energ DENC = -37318.06699753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36277344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00321415 eigenvalues EBANDS = -2773.56440177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.44735791 eV energy without entropy = -138.45057206 energy(sigma->0) = -138.44842929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3240185E+03 (-0.3207617E+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 = 23142.73070092 -Hartree energ DENC = -37318.06699753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36277344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00315180 eigenvalues EBANDS = -3097.58283146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.46584994 eV energy without entropy = -462.46900175 energy(sigma->0) = -462.46690055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1242915E+02 (-0.1236319E+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 = 23142.73070092 -Hartree energ DENC = -37318.06699753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36277344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343339 eigenvalues EBANDS = -3110.01226416 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.89500106 eV energy without entropy = -474.89843445 energy(sigma->0) = -474.89614552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2188 total energy-change (2. order) :-0.4822318E+00 (-0.4816724E+00) number of electron 326.0000081 magnetization augmentation part 11.8412643 magnetization Broyden mixing: rms(total) = 0.42147E+01 rms(broyden)= 0.42107E+01 rms(prec ) = 0.43692E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37318.06699753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36277344 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343740 eigenvalues EBANDS = -3110.49450001 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.37723290 eV energy without entropy = -475.38067030 energy(sigma->0) = -475.37837870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2931083E+02 (-0.1264462E+02) number of electron 326.0000068 magnetization augmentation part 9.4991298 magnetization Broyden mixing: rms(total) = 0.24914E+01 rms(broyden)= 0.24905E+01 rms(prec ) = 0.25178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37711.59591270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.29226870 PAW double counting = 19896.54113024 -19227.11487724 entropy T*S EENTRO = 0.00380899 eigenvalues EBANDS = -2706.80539779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06640467 eV energy without entropy = -446.07021366 energy(sigma->0) = -446.06767434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1559014E+00 (-0.1570097E+01) number of electron 326.0000065 magnetization augmentation part 8.9407815 magnetization Broyden mixing: rms(total) = 0.10521E+01 rms(broyden)= 0.10518E+01 rms(prec ) = 0.10769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37779.45723445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12882212 PAW double counting = 28248.78553040 -27579.42593217 entropy T*S EENTRO = 0.00327717 eigenvalues EBANDS = -2644.86934429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.22230610 eV energy without entropy = -446.22558326 energy(sigma->0) = -446.22339848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4957218E+00 (-0.1809977E+00) number of electron 326.0000066 magnetization augmentation part 9.1611840 magnetization Broyden mixing: rms(total) = 0.45092E+00 rms(broyden)= 0.45087E+00 rms(prec ) = 0.46425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 1.0381 1.0381 2.3427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37794.66242488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08787944 PAW double counting = 31602.97146075 -30933.37853897 entropy T*S EENTRO = 0.00315349 eigenvalues EBANDS = -2631.36068924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72658428 eV energy without entropy = -445.72973778 energy(sigma->0) = -445.72763545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.4643851E-01 (-0.5138824E-01) number of electron 326.0000067 magnetization augmentation part 9.2153673 magnetization Broyden mixing: rms(total) = 0.84022E-01 rms(broyden)= 0.83995E-01 rms(prec ) = 0.89129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.5025 1.0917 1.0917 1.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37842.04926380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26024710 PAW double counting = 34660.44401543 -33991.06280515 entropy T*S EENTRO = 0.00317675 eigenvalues EBANDS = -2587.88809123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68014578 eV energy without entropy = -445.68332252 energy(sigma->0) = -445.68120469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.9479580E-02 (-0.1247250E-01) number of electron 326.0000066 magnetization augmentation part 9.1720668 magnetization Broyden mixing: rms(total) = 0.49693E-01 rms(broyden)= 0.49649E-01 rms(prec ) = 0.53252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.3786 1.7898 1.0028 1.0796 1.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37852.84212768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00366720 PAW double counting = 35040.89078494 -34371.45249491 entropy T*S EENTRO = 0.00316826 eigenvalues EBANDS = -2577.90519829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68962536 eV energy without entropy = -445.69279361 energy(sigma->0) = -445.69068144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.3806633E-02 (-0.2028980E-02) number of electron 326.0000066 magnetization augmentation part 9.1882429 magnetization Broyden mixing: rms(total) = 0.17854E-01 rms(broyden)= 0.17839E-01 rms(prec ) = 0.21477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 2.5429 1.9756 1.1530 0.9798 1.0496 1.0496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37851.56488329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85413793 PAW double counting = 34874.18634509 -34204.62141289 entropy T*S EENTRO = 0.00315567 eigenvalues EBANDS = -2579.16334961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69343199 eV energy without entropy = -445.69658766 energy(sigma->0) = -445.69448388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2260008E-02 (-0.5979914E-03) number of electron 326.0000066 magnetization augmentation part 9.1903394 magnetization Broyden mixing: rms(total) = 0.11080E-01 rms(broyden)= 0.11076E-01 rms(prec ) = 0.14180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 2.7817 2.4379 0.9538 1.1101 1.1101 1.0504 1.0504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37854.52326669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03657305 PAW double counting = 34884.75484584 -34215.19146886 entropy T*S EENTRO = 0.00315467 eigenvalues EBANDS = -2576.38810513 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69569200 eV energy without entropy = -445.69884666 energy(sigma->0) = -445.69674355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2126221E-02 (-0.3098893E-03) number of electron 326.0000066 magnetization augmentation part 9.1838210 magnetization Broyden mixing: rms(total) = 0.66013E-02 rms(broyden)= 0.65954E-02 rms(prec ) = 0.89244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.6819 2.2514 1.1701 1.0130 1.1176 1.1176 1.0052 1.0052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.45962380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13407872 PAW double counting = 34870.33499254 -34200.76361426 entropy T*S EENTRO = 0.00315101 eigenvalues EBANDS = -2574.55937756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69781822 eV energy without entropy = -445.70096923 energy(sigma->0) = -445.69886856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8418442E-03 (-0.4076423E-04) number of electron 326.0000066 magnetization augmentation part 9.1860634 magnetization Broyden mixing: rms(total) = 0.44305E-02 rms(broyden)= 0.44286E-02 rms(prec ) = 0.69473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 2.8512 2.2236 1.7307 1.1371 1.1371 1.0373 1.0373 0.9808 0.8542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.32474366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12626573 PAW double counting = 34863.88499912 -34194.31654319 entropy T*S EENTRO = 0.00315127 eigenvalues EBANDS = -2574.68436445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69866006 eV energy without entropy = -445.70181133 energy(sigma->0) = -445.69971049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2437969E-02 (-0.5694216E-04) number of electron 326.0000066 magnetization augmentation part 9.1857374 magnetization Broyden mixing: rms(total) = 0.30031E-02 rms(broyden)= 0.30006E-02 rms(prec ) = 0.45188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 3.3772 2.3656 2.3656 1.0135 1.0135 1.0717 1.0717 1.1033 0.8878 0.7949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37857.02574806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16172170 PAW double counting = 34848.59925187 -34179.03975750 entropy T*S EENTRO = 0.00315064 eigenvalues EBANDS = -2574.01229181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70109803 eV energy without entropy = -445.70424867 energy(sigma->0) = -445.70214824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1779408E-02 (-0.3497796E-04) number of electron 326.0000066 magnetization augmentation part 9.1868446 magnetization Broyden mixing: rms(total) = 0.27886E-02 rms(broyden)= 0.27873E-02 rms(prec ) = 0.34653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 3.7717 2.5219 2.3471 1.0047 1.0047 1.0370 1.0370 1.1345 0.9658 0.9658 0.8277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37857.09560207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16195775 PAW double counting = 34839.39578795 -34169.83651234 entropy T*S EENTRO = 0.00314981 eigenvalues EBANDS = -2573.94423366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70287744 eV energy without entropy = -445.70602725 energy(sigma->0) = -445.70392738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9055856E-03 (-0.1872995E-04) number of electron 326.0000066 magnetization augmentation part 9.1880999 magnetization Broyden mixing: rms(total) = 0.18931E-02 rms(broyden)= 0.18915E-02 rms(prec ) = 0.23187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 4.2459 2.5763 2.2939 1.2820 1.2820 1.0240 1.0240 0.9574 0.9574 0.9910 0.9910 0.8697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.95095517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15791697 PAW double counting = 34844.67224781 -34175.11001239 entropy T*S EENTRO = 0.00314970 eigenvalues EBANDS = -2574.08870508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70378303 eV energy without entropy = -445.70693273 energy(sigma->0) = -445.70483293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5729440E-03 (-0.9928018E-05) number of electron 326.0000066 magnetization augmentation part 9.1873265 magnetization Broyden mixing: rms(total) = 0.16835E-02 rms(broyden)= 0.16827E-02 rms(prec ) = 0.19293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 5.3935 2.8440 2.3866 2.1379 0.9929 0.9929 1.0012 1.0012 1.0458 1.0458 0.9591 0.9591 0.8217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.86404034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15985952 PAW double counting = 34853.55882033 -34183.99758892 entropy T*S EENTRO = 0.00314970 eigenvalues EBANDS = -2574.17713138 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70435597 eV energy without entropy = -445.70750567 energy(sigma->0) = -445.70540587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3646984E-03 (-0.5195204E-05) number of electron 326.0000066 magnetization augmentation part 9.1874782 magnetization Broyden mixing: rms(total) = 0.98501E-03 rms(broyden)= 0.98445E-03 rms(prec ) = 0.11050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6742 6.0935 2.9286 2.3072 2.3072 1.0578 1.0578 1.0026 1.0026 1.0064 1.0064 1.0527 0.9108 0.9108 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.61352574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15340857 PAW double counting = 34858.26922798 -34188.70710838 entropy T*S EENTRO = 0.00314993 eigenvalues EBANDS = -2574.42244815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70472067 eV energy without entropy = -445.70787060 energy(sigma->0) = -445.70577065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.7491517E-04 (-0.4072855E-05) number of electron 326.0000066 magnetization augmentation part 9.1872194 magnetization Broyden mixing: rms(total) = 0.86166E-03 rms(broyden)= 0.86073E-03 rms(prec ) = 0.94449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6292 6.3050 3.0286 2.3335 2.3335 1.0276 1.0276 0.9859 0.9859 1.0321 1.0321 0.9189 0.9189 0.9189 0.9189 0.6709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.52882259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15224167 PAW double counting = 34857.27360787 -34187.71156671 entropy T*S EENTRO = 0.00315004 eigenvalues EBANDS = -2574.50598100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70479558 eV energy without entropy = -445.70794563 energy(sigma->0) = -445.70584560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.3964573E-04 (-0.5529508E-06) number of electron 326.0000066 magnetization augmentation part 9.1872470 magnetization Broyden mixing: rms(total) = 0.60466E-03 rms(broyden)= 0.60458E-03 rms(prec ) = 0.67757E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6766 6.9652 3.0398 2.3263 2.3263 1.0040 1.0040 1.3399 1.3399 0.9637 0.9637 1.0311 1.0311 1.0441 0.8371 0.8371 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.46525190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15113579 PAW double counting = 34857.14784655 -34187.58500826 entropy T*S EENTRO = 0.00315004 eigenvalues EBANDS = -2574.56928257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70483523 eV energy without entropy = -445.70798527 energy(sigma->0) = -445.70588524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.5833625E-04 (-0.7176860E-06) number of electron 326.0000066 magnetization augmentation part 9.1871723 magnetization Broyden mixing: rms(total) = 0.32116E-03 rms(broyden)= 0.32083E-03 rms(prec ) = 0.37727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6857 7.2688 3.1773 2.3771 2.2048 1.8879 1.0212 1.0212 0.9555 0.9555 1.0594 1.0594 1.1253 1.1253 0.8803 0.8803 0.8899 0.7683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.38545683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15155437 PAW double counting = 34856.35325711 -34186.79016785 entropy T*S EENTRO = 0.00315001 eigenvalues EBANDS = -2574.64980551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70489357 eV energy without entropy = -445.70804358 energy(sigma->0) = -445.70594357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3336223E-04 (-0.4238754E-06) number of electron 326.0000066 magnetization augmentation part 9.1870718 magnetization Broyden mixing: rms(total) = 0.35826E-03 rms(broyden)= 0.35808E-03 rms(prec ) = 0.39129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 7.4760 3.2621 2.5858 2.2501 1.8159 1.3901 1.3901 1.0146 1.0146 1.0477 1.0477 0.9763 0.9763 0.9516 0.9516 0.7695 0.7524 0.7524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.31303709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15126306 PAW double counting = 34855.78432788 -34186.22134392 entropy T*S EENTRO = 0.00314999 eigenvalues EBANDS = -2574.72186198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70492693 eV energy without entropy = -445.70807691 energy(sigma->0) = -445.70597692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.1862491E-04 (-0.2646988E-06) number of electron 326.0000066 magnetization augmentation part 9.1870507 magnetization Broyden mixing: rms(total) = 0.25366E-03 rms(broyden)= 0.25357E-03 rms(prec ) = 0.27596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6978 7.7379 3.5188 2.7424 2.2450 2.1955 1.0660 1.0660 1.2055 1.2055 1.0619 1.0619 0.8532 0.8532 0.9586 0.9586 0.9579 0.9579 0.8741 0.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.25877416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15099827 PAW double counting = 34855.02863391 -34185.46596088 entropy T*S EENTRO = 0.00314999 eigenvalues EBANDS = -2574.77556781 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70494555 eV energy without entropy = -445.70809554 energy(sigma->0) = -445.70599555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1081529E-04 (-0.1798866E-06) number of electron 326.0000066 magnetization augmentation part 9.1871083 magnetization Broyden mixing: rms(total) = 0.14469E-03 rms(broyden)= 0.14456E-03 rms(prec ) = 0.15957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 7.8196 3.8704 2.8356 2.3479 2.3479 1.2891 1.2891 1.0545 1.0545 0.9397 0.9397 1.0390 1.0390 1.0847 1.0847 0.9629 0.8148 0.8148 0.8669 0.7317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.21399499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15025689 PAW double counting = 34854.47292675 -34184.91009588 entropy T*S EENTRO = 0.00314999 eigenvalues EBANDS = -2574.81977425 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70495637 eV energy without entropy = -445.70810635 energy(sigma->0) = -445.70600636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.5809474E-05 (-0.8969396E-07) number of electron 326.0000066 magnetization augmentation part 9.1871083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23142.73070092 -Hartree energ DENC = -37856.19054168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15017760 PAW double counting = 34854.46302670 -34184.90002255 entropy T*S EENTRO = 0.00314997 eigenvalues EBANDS = -2574.84332735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70496218 eV energy without entropy = -445.70811215 energy(sigma->0) = -445.70601217 -------------------------------------------------------------------------------------------------------- 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 -89.3175 2 -89.3591 3 -89.3142 4 -89.3422 5 -89.6505 6 -89.6114 7 -89.2403 8 -89.6692 9 -89.2346 10 -89.6640 11 -91.3195 12 -89.2772 13 -89.3250 14 -89.2915 15 -89.3776 16 -89.6338 17 -89.6045 18 -89.3604 19 -89.6647 20 -89.3712 21 -89.6730 22 -89.3110 23 -89.3797 24 -89.3154 25 -89.3385 26 -89.8289 27 -89.6012 28 -89.2043 29 -89.6704 30 -89.2271 31 -89.6621 32 -89.2856 33 -89.3325 34 -89.2919 35 -89.3818 36 -89.5500 37 -89.8676 38 -89.3892 39 -89.6580 40 -89.4150 41 -89.6732 42 -91.2679 43 -76.9814 44 -76.5126 45 -76.4799 46 -76.4843 47 -76.4539 48 -76.3581 49 -76.4816 50 -76.4833 51 -76.4426 52 -76.4648 53 -76.4748 54 -76.4815 55 -76.4955 56 -76.9756 57 -76.4865 58 -76.4789 59 -39.7301 60 -39.7872 61 -39.8172 62 -39.6951 63 -40.4014 64 -39.8175 65 -39.7875 66 -40.5434 67 -39.6275 68 -39.7955 69 -39.8154 70 -39.6872 71 -39.8152 72 -39.7848 73 -39.9161 74 -70.8586 75 -81.4681 76 -81.3065 77 -81.1927 78 -81.5959 79 -79.3081 80 -81.7591 E-fermi : -0.0800 XC(G=0): -5.5315 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.3400 2.00000 2 -25.9078 2.00000 3 -25.7490 2.00000 4 -25.3194 2.00000 5 -25.2366 2.00000 6 -23.7858 2.00000 7 -21.2635 2.00000 8 -21.2101 2.00000 9 -21.1668 2.00000 10 -21.1155 2.00000 11 -21.0084 2.00000 12 -20.7387 2.00000 13 -20.6881 2.00000 14 -20.6814 2.00000 15 -20.6803 2.00000 16 -20.6781 2.00000 17 -20.6766 2.00000 18 -20.6743 2.00000 19 -20.6245 2.00000 20 -20.2438 2.00000 21 -20.1828 2.00000 22 -20.1338 2.00000 23 -16.2477 2.00000 24 -11.9011 2.00000 25 -11.2873 2.00000 26 -11.0696 2.00000 27 -10.8346 2.00000 28 -10.7632 2.00000 29 -10.6369 2.00000 30 -10.3573 2.00000 31 -10.3169 2.00000 32 -10.2066 2.00000 33 -10.0786 2.00000 34 -9.9030 2.00000 35 -9.8962 2.00000 36 -9.7627 2.00000 37 -9.7528 2.00000 38 -9.6658 2.00000 39 -9.6372 2.00000 40 -9.6033 2.00000 41 -9.4962 2.00000 42 -9.3613 2.00000 43 -9.1862 2.00000 44 -9.1809 2.00000 45 -9.0840 2.00000 46 -9.0683 2.00000 47 -8.9476 2.00000 48 -8.8847 2.00000 49 -8.7735 2.00000 50 -8.6477 2.00000 51 -8.6259 2.00000 52 -8.5686 2.00000 53 -8.3443 2.00000 54 -8.3344 2.00000 55 -8.1745 2.00000 56 -8.1310 2.00000 57 -8.0586 2.00000 58 -7.9358 2.00000 59 -7.7936 2.00000 60 -7.7366 2.00000 61 -7.6429 2.00000 62 -7.5521 2.00000 63 -7.4181 2.00000 64 -7.3928 2.00000 65 -7.3508 2.00000 66 -7.2796 2.00000 67 -7.1808 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4.57865 13.66375 8.92752 0.075709 -0.088109 0.058541 2.67060 11.72503 6.12207 0.013461 0.066334 0.028221 2.64500 5.79462 10.21539 0.002372 -0.004628 0.001693 4.59539 11.75991 7.49365 0.012670 -0.024527 -0.027863 4.55966 5.81476 8.83130 0.001764 -0.004808 0.004858 4.65765 16.67394 7.97705 -0.035415 0.595411 -0.174050 2.66507 14.99550 5.61691 0.058827 -0.405399 -0.208772 0.84893 14.94756 2.30814 -0.009139 -0.085158 0.023659 2.56273 4.50935 5.86040 0.009359 0.019005 0.020784 0.64464 4.48284 2.34333 0.013612 0.020595 -0.016353 2.78676 14.92309 0.50587 0.009405 -0.051876 0.013941 1.04384 15.20065 8.20487 -0.043153 -0.378521 0.162092 2.56152 4.48464 0.44277 0.012956 0.014331 0.015209 0.64767 4.52780 7.74600 0.012628 0.025493 -0.015940 6.52361 15.03130 5.73071 -0.158768 -0.331184 -0.093916 4.69726 14.96260 2.31496 0.008247 -0.095466 0.028799 6.39317 4.51227 5.86374 0.012994 0.012055 0.017343 4.47826 4.48883 2.34310 0.012969 0.017228 -0.014020 6.59311 14.95678 0.47746 -0.001295 -0.032952 -0.038212 4.52353 15.08214 8.02953 -0.000997 -0.166827 0.116609 6.39309 4.48519 0.44140 0.014475 0.024499 0.010901 4.47810 4.52034 7.74799 0.012411 0.019345 -0.017101 0.09278 15.02165 1.64193 -0.015829 0.045136 0.015378 7.15205 4.43510 6.51921 -0.007987 0.000593 -0.012184 1.40173 4.39930 1.68801 -0.009442 0.004103 0.014306 2.01678 15.03428 1.14877 0.016274 0.000441 -0.011777 0.25070 15.69395 7.93530 -0.118927 0.160948 -0.080605 7.15030 4.40191 1.09680 -0.012353 0.002800 -0.015719 1.40764 4.44372 7.09229 -0.010091 0.005008 0.016531 7.19005 15.72458 5.59535 0.124540 0.218701 -0.050317 3.93152 15.02668 1.65431 0.005116 0.023986 0.028261 3.32136 4.42847 6.51529 -0.008050 0.006119 -0.011249 5.23525 4.40587 1.68759 -0.011497 0.001723 0.014034 5.83494 15.04088 1.14179 0.005546 0.001865 -0.021711 3.31853 4.40269 1.09837 -0.010020 0.003203 -0.014474 5.23772 4.43946 7.09348 -0.007692 0.002060 0.013939 3.20191 19.16075 7.22367 0.010088 -0.846753 -0.155672 3.71519 17.37298 6.64235 -0.194227 -0.445579 0.473229 6.16858 17.16633 7.76696 -0.156916 -0.300162 0.190693 2.64221 17.23618 4.14793 0.206294 -0.187839 0.094749 4.13816 17.35392 9.31678 -0.002055 -0.130476 0.059494 1.05817 17.00306 6.08118 0.095493 -0.107178 0.004134 3.15242 20.07374 7.41522 -0.087809 0.841874 0.197369 4.68625 18.02696 5.81330 0.342185 0.379334 -0.691022 ----------------------------------------------------------------------------------- total drift: 0.020170 -0.023108 0.041858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7049621777 eV energy without entropy= -445.7081121516 energy(sigma->0) = -445.70601217 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.926 0.057 1.706 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.922 0.152 1.779 6 0.708 0.932 0.149 1.789 7 0.724 0.941 0.060 1.724 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.729 10 0.706 0.917 0.147 1.770 11 0.630 0.957 0.487 2.074 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.925 0.061 1.708 16 0.708 0.925 0.148 1.782 17 0.706 0.924 0.153 1.783 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.770 20 0.724 0.923 0.056 1.703 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.930 0.062 1.714 24 0.723 0.926 0.057 1.706 25 0.722 0.933 0.062 1.717 26 0.709 0.912 0.149 1.769 27 0.708 0.928 0.149 1.785 28 0.723 0.949 0.061 1.733 29 0.706 0.915 0.147 1.769 30 0.723 0.944 0.060 1.727 31 0.706 0.917 0.147 1.770 32 0.724 0.929 0.057 1.710 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.927 0.061 1.710 36 0.708 0.937 0.151 1.796 37 0.706 0.912 0.152 1.770 38 0.722 0.931 0.058 1.711 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.147 1.768 42 0.628 0.952 0.485 2.065 43 1.239 2.973 0.006 4.218 44 1.248 2.930 0.009 4.187 45 1.247 2.931 0.009 4.187 46 1.247 2.930 0.009 4.186 47 1.247 2.933 0.009 4.189 48 1.249 2.929 0.010 4.189 49 1.247 2.930 0.009 4.187 50 1.247 2.931 0.009 4.187 51 1.246 2.935 0.010 4.192 52 1.248 2.930 0.009 4.187 53 1.247 2.931 0.009 4.187 54 1.247 2.930 0.009 4.186 55 1.247 2.931 0.009 4.187 56 1.237 2.974 0.005 4.216 57 1.247 2.930 0.009 4.186 58 1.247 2.931 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.152 0.006 0.000 0.158 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.158 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.147 0.008 0.001 0.155 74 0.987 2.066 0.021 3.074 75 1.474 3.749 0.006 5.228 76 1.475 3.746 0.006 5.228 77 1.475 3.747 0.006 5.229 78 1.473 3.752 0.005 5.231 79 1.472 3.755 0.008 5.235 80 1.492 3.646 0.011 5.149 -------------------------------------------------- tot 61.81 110.50 4.99 177.29 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 728.389 User time (sec): 726.741 System time (sec): 1.648 Elapsed time (sec): 728.445 Maximum memory used (kb): 1583152. Average memory used (kb): N/A Minor page faults: 162821 Major page faults: 0 Voluntary context switches: 7826