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 10:54:36 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 0.854 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 0.849 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 0.348 0.658 0.521- 76 1.60 78 1.62 43 1.64 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 1.68 17 2.34 7 2.36 37 2.36 17 0.098 0.540 0.823- 48 1.68 16 2.34 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 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 0.444- 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 0.605 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 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 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 0.824- 56 1.66 36 2.35 16 2.36 40 2.39 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- 38 2.37 35 2.37 18 2.38 37 2.39 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 1.62 56 1.63 74 1.68 43 0.363 0.593 0.519- 11 1.64 26 1.66 44 0.112 0.589 0.213- 59 1.01 6 1.69 45 0.333 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 0.110 0.596 0.742- 63 0.96 17 1.68 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 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 1.68 56 0.591 0.594 0.743- 42 1.63 37 1.66 57 0.833 0.176 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 0.018 0.622 0.738- 48 0.96 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 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 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 0.726 0.640- 74 1.05 74 0.471 0.685 0.633- 73 1.05 42 1.68 11 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.391 0.680 0.387- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.143 0.671 0.538- 11 1.62 79 0.420 0.793 0.669- 80 1.65 80 0.579 0.796 0.566- 79 1.65 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) 0.847808600 0.306654170 0.063433320 0.848074860 0.385022080 0.444707420 0.097633430 0.306687070 0.193217560 0.098011560 0.382909060 0.318090380 0.853698960 0.540607610 0.434641000 0.103304050 0.537092370 0.308527030 0.849156570 0.457894180 0.065167700 0.844135460 0.228834120 0.441984620 0.099042490 0.458104000 0.193078850 0.094208790 0.228200710 0.314261170 0.348416840 0.657676890 0.521102840 0.847626250 0.307313740 0.564209460 0.849067020 0.383022780 0.938961400 0.097710350 0.307378180 0.693120130 0.098897940 0.385284140 0.811978800 0.849561470 0.536593340 0.949150820 0.097724040 0.539940740 0.823495440 0.849709840 0.463849710 0.562914780 0.844114630 0.228088570 0.942796320 0.098704360 0.463919010 0.692975550 0.094104550 0.228860280 0.815025800 0.347561120 0.306611560 0.063458240 0.348416510 0.384767760 0.444364550 0.597670580 0.306544340 0.192982490 0.598472120 0.382762380 0.317709790 0.355330560 0.538847360 0.433039800 0.605371750 0.536876190 0.307171720 0.348658650 0.457809740 0.065571110 0.344328750 0.228737690 0.441944210 0.599451500 0.457901350 0.192535270 0.594259620 0.228043580 0.313985390 0.347781950 0.307181770 0.564263410 0.348426180 0.382992140 0.939149530 0.597749150 0.307376240 0.693250090 0.598764770 0.385170050 0.812602430 0.347430220 0.536479750 0.949985480 0.597033960 0.538969340 0.824478960 0.349205160 0.463192600 0.563730540 0.343958030 0.228050840 0.942860630 0.599596290 0.463556510 0.692580840 0.594055430 0.228855910 0.815145800 0.603700450 0.658437200 0.740577930 0.362783680 0.593193930 0.518632740 0.111574790 0.589498180 0.212914330 0.333271650 0.177612850 0.541599420 0.083132400 0.176550510 0.216064050 0.360647270 0.588583480 0.045955140 0.110497850 0.596488810 0.742367220 0.333092340 0.176422910 0.041099420 0.083320130 0.177855980 0.715012910 0.842335950 0.595806010 0.517007950 0.613827000 0.588676530 0.210117120 0.833280410 0.177776330 0.541825600 0.583332740 0.176357910 0.215879940 0.862130330 0.589071050 0.044281310 0.591212310 0.594176410 0.742558910 0.833355290 0.176474580 0.041092450 0.583235080 0.177888180 0.715053960 0.011756410 0.593084050 0.152585180 0.932576730 0.174525600 0.602043630 0.182151570 0.173079910 0.155875900 0.261103140 0.593136400 0.106157510 0.017973050 0.621979750 0.738492700 0.932231080 0.173145860 0.101475040 0.182655980 0.174529650 0.654886690 0.939763740 0.620860230 0.518910660 0.512421960 0.592800460 0.151117370 0.432459910 0.174354800 0.601872790 0.682241140 0.172963080 0.155553840 0.762037080 0.593050860 0.104700490 0.432146170 0.172991840 0.101281550 0.682580140 0.174618700 0.654897880 0.458313820 0.725895630 0.640329910 0.471392760 0.684918730 0.633321410 0.807934310 0.672128790 0.721131620 0.390948750 0.680166320 0.386573310 0.561860900 0.681019470 0.874832450 0.143123530 0.670517140 0.537854220 0.420472260 0.793220260 0.668527130 0.578934240 0.795916080 0.566138980 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) 0.84780860 0.30665417 0.06343332 0.84807486 0.38502208 0.44470742 0.09763343 0.30668707 0.19321756 0.09801156 0.38290906 0.31809038 0.85369896 0.54060761 0.43464100 0.10330405 0.53709237 0.30852703 0.84915657 0.45789418 0.06516770 0.84413546 0.22883412 0.44198462 0.09904249 0.45810400 0.19307885 0.09420879 0.22820071 0.31426117 0.34841684 0.65767689 0.52110284 0.84762625 0.30731374 0.56420946 0.84906702 0.38302278 0.93896140 0.09771035 0.30737818 0.69312013 0.09889794 0.38528414 0.81197880 0.84956147 0.53659334 0.94915082 0.09772404 0.53994074 0.82349544 0.84970984 0.46384971 0.56291478 0.84411463 0.22808857 0.94279632 0.09870436 0.46391901 0.69297555 0.09410455 0.22886028 0.81502580 0.34756112 0.30661156 0.06345824 0.34841651 0.38476776 0.44436455 0.59767058 0.30654434 0.19298249 0.59847212 0.38276238 0.31770979 0.35533056 0.53884736 0.43303980 0.60537175 0.53687619 0.30717172 0.34865865 0.45780974 0.06557111 0.34432875 0.22873769 0.44194421 0.59945150 0.45790135 0.19253527 0.59425962 0.22804358 0.31398539 0.34778195 0.30718177 0.56426341 0.34842618 0.38299214 0.93914953 0.59774915 0.30737624 0.69325009 0.59876477 0.38517005 0.81260243 0.34743022 0.53647975 0.94998548 0.59703396 0.53896934 0.82447896 0.34920516 0.46319260 0.56373054 0.34395803 0.22805084 0.94286063 0.59959629 0.46355651 0.69258084 0.59405543 0.22885591 0.81514580 0.60370045 0.65843720 0.74057793 0.36278368 0.59319393 0.51863274 0.11157479 0.58949818 0.21291433 0.33327165 0.17761285 0.54159942 0.08313240 0.17655051 0.21606405 0.36064727 0.58858348 0.04595514 0.11049785 0.59648881 0.74236722 0.33309234 0.17642291 0.04109942 0.08332013 0.17785598 0.71501291 0.84233595 0.59580601 0.51700795 0.61382700 0.58867653 0.21011712 0.83328041 0.17777633 0.54182560 0.58333274 0.17635791 0.21587994 0.86213033 0.58907105 0.04428131 0.59121231 0.59417641 0.74255891 0.83335529 0.17647458 0.04109245 0.58323508 0.17788818 0.71505396 0.01175641 0.59308405 0.15258518 0.93257673 0.17452560 0.60204363 0.18215157 0.17307991 0.15587590 0.26110314 0.59313640 0.10615751 0.01797305 0.62197975 0.73849270 0.93223108 0.17314586 0.10147504 0.18265598 0.17452965 0.65488669 0.93976374 0.62086023 0.51891066 0.51242196 0.59280046 0.15111737 0.43245991 0.17435480 0.60187279 0.68224114 0.17296308 0.15555384 0.76203708 0.59305086 0.10470049 0.43214617 0.17299184 0.10128155 0.68258014 0.17461870 0.65489788 0.45831382 0.72589563 0.64032991 0.47139276 0.68491873 0.63332141 0.80793431 0.67212879 0.72113162 0.39094875 0.68016632 0.38657331 0.56186090 0.68101947 0.87483245 0.14312353 0.67051714 0.53785422 0.42047226 0.79322026 0.66852713 0.57893424 0.79591608 0.56613898 position of ions in cartesian coordinates (Angst): 6.49684208 7.76638484 0.68744338 6.49888246 9.75114620 4.81940993 0.74817474 7.76721807 2.09394893 0.75107239 9.69763144 3.44722815 6.54198050 13.69153645 4.71031752 0.79162927 13.60250878 3.34358764 6.50717171 11.59671958 0.70623931 6.46869444 5.79549869 4.78990224 0.75897251 11.60203352 2.09244570 0.72193138 5.77945682 3.40573001 2.66995309 16.65645645 5.64732696 6.49544472 7.78308924 6.11448461 6.50648548 9.70051153 10.17576882 0.74876418 7.78472126 7.51152306 0.75786480 9.75778319 8.79962537 6.51027450 13.58987025 10.28619422 0.74886909 13.67464717 8.92443419 6.51141147 11.74755053 6.10045383 6.46853482 5.77661674 10.21732885 0.75638138 11.74930563 7.50995621 0.72113258 5.79616122 8.83264650 2.66339562 7.76530569 0.68771345 2.66995056 9.74470524 4.81569416 4.58000942 7.76360326 2.09140142 4.58615170 9.69391659 3.44310360 2.72293361 13.64695601 4.69296490 4.63902426 13.59703376 3.32889979 2.67180610 11.59458104 0.71061117 2.63862564 5.79305648 4.78946431 4.59365679 11.59690117 2.08655478 4.55387089 5.77547732 3.40274131 2.66508786 7.77974694 6.11506928 2.67002466 9.69973554 10.17780764 4.58061151 7.78467213 7.51293147 4.58839431 9.75489372 8.80638381 2.66239252 13.58699344 10.29523964 4.57513094 13.65004530 8.93509285 2.67599406 11.73090843 6.10929443 2.63578478 5.77566118 10.21802579 4.59476633 11.74012488 7.50567863 4.55230617 5.79605055 8.83394697 4.62621692 16.67571221 8.02583558 2.78004762 15.02334811 5.62055785 0.85500877 14.92974881 2.30740795 2.55389398 4.49825856 5.86945373 0.63705189 4.47135353 2.34154229 2.76367609 14.90658293 0.49802780 0.84675607 15.10679490 8.04522658 2.55251991 4.46812190 0.44540510 0.63849049 4.50441612 7.74878081 6.45490462 15.08950217 5.60294958 4.70381768 14.90893953 2.27709386 6.38551111 4.50239889 5.87190490 4.47013712 4.46647570 2.33954704 6.60659093 14.91893123 0.47988807 4.53051905 15.04823059 8.04730397 6.38608492 4.46943051 0.44532956 4.46938874 4.50523162 7.74922568 0.09009055 15.02056527 1.65360527 7.14642874 4.42007025 6.52450335 1.39584570 4.38345642 1.68926766 2.00085947 15.02189109 1.15045654 0.13772928 15.75238354 8.00323740 7.14377999 4.38512668 1.09971139 1.39971104 4.42017282 7.09717733 7.20150352 15.72403036 5.62356974 3.92674072 15.01338301 1.63769823 3.31398354 4.41574454 6.52265191 5.22808208 4.38049756 1.68577741 5.83956635 15.01972469 1.13466643 3.31157932 4.38122594 1.09761449 5.23067987 4.42242812 7.09729860 3.51210463 18.38417790 6.93942172 3.61232986 17.34638874 6.86346878 6.19128141 17.02246816 7.81509086 2.99587937 17.22602825 4.18939547 4.30559626 17.24763530 9.48078672 1.09676992 16.98165119 5.82886602 3.22212098 20.08925495 7.24500232 4.43643097 20.15752983 6.13539532 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2357 Maximum index for augmentation-charges 4212 (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) : 0.2087392E+04 (-0.1160559E+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 = 21692.32453459 -Hartree energ DENC = -35877.58571682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60901831 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00195925 eigenvalues EBANDS = -537.04524262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.39190559 eV energy without entropy = 2087.38994634 energy(sigma->0) = 2087.39125251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2228650E+04 (-0.2141056E+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 = 21692.32453459 -Hartree energ DENC = -35877.58571682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60901831 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00656562 eigenvalues EBANDS = -2765.69980491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.25805032 eV energy without entropy = -141.26461594 energy(sigma->0) = -141.26023886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3207562E+03 (-0.3168621E+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 = 21692.32453459 -Hartree energ DENC = -35877.58571682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60901831 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02088862 eigenvalues EBANDS = -3086.42855749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.01425714 eV energy without entropy = -461.99336853 energy(sigma->0) = -462.00729427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1363135E+02 (-0.1345749E+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 = 21692.32453459 -Hartree energ DENC = -35877.58571682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60901831 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02762678 eigenvalues EBANDS = -3100.05316805 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.64560586 eV energy without entropy = -475.61797909 energy(sigma->0) = -475.63639694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.4624557E+00 (-0.4621362E+00) number of electron 325.9999777 magnetization augmentation part 12.3512626 magnetization Broyden mixing: rms(total) = 0.43329E+01 rms(broyden)= 0.43298E+01 rms(prec ) = 0.45395E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -35877.58571682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.60901831 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02815648 eigenvalues EBANDS = -3100.51509405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.10806157 eV energy without entropy = -476.07990508 energy(sigma->0) = -476.09867607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1899805E+02 (-0.1995737E+02) number of electron 325.9999811 magnetization augmentation part 7.8734085 magnetization Broyden mixing: rms(total) = 0.41076E+01 rms(broyden)= 0.41057E+01 rms(prec ) = 0.45070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5387 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36261.63250794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.96163562 PAW double counting = 19939.32508618 -19270.94258391 entropy T*S EENTRO = 0.02227314 eigenvalues EBANDS = -2718.05031908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.11000720 eV energy without entropy = -457.13228034 energy(sigma->0) = -457.11743158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.6559012E+01 (-0.4246258E+01) number of electron 325.9999812 magnetization augmentation part 9.4185447 magnetization Broyden mixing: rms(total) = 0.20043E+01 rms(broyden)= 0.20018E+01 rms(prec ) = 0.21030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7694 1.1523 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36304.43953406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34039210 PAW double counting = 23548.92107447 -22878.49268638 entropy T*S EENTRO = -0.03027948 eigenvalues EBANDS = -2669.05637061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.55099515 eV energy without entropy = -450.52071567 energy(sigma->0) = -450.54090199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4564847E+01 (-0.8124719E+00) number of electron 325.9999811 magnetization augmentation part 9.5140202 magnetization Broyden mixing: rms(total) = 0.11469E+01 rms(broyden)= 0.11468E+01 rms(prec ) = 0.12463E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 0.4239 0.9386 2.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36348.88586652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90503135 PAW double counting = 28973.16646242 -28303.50982451 entropy T*S EENTRO = -0.02593317 eigenvalues EBANDS = -2623.84242699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98614861 eV energy without entropy = -445.96021544 energy(sigma->0) = -445.97750422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2540628E+00 (-0.1628457E+01) number of electron 325.9999792 magnetization augmentation part 8.9112715 magnetization Broyden mixing: rms(total) = 0.96593E+00 rms(broyden)= 0.95822E+00 rms(prec ) = 0.10008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 2.0089 0.9649 0.3968 0.3032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36386.23070252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35858804 PAW double counting = 34705.82320255 -34037.25647806 entropy T*S EENTRO = 0.03012505 eigenvalues EBANDS = -2592.17135524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24021137 eV energy without entropy = -446.27033642 energy(sigma->0) = -446.25025305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.4557165E+00 (-0.1522232E+00) number of electron 325.9999795 magnetization augmentation part 8.8899535 magnetization Broyden mixing: rms(total) = 0.86180E+00 rms(broyden)= 0.86149E+00 rms(prec ) = 0.90101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 1.8285 0.9675 0.4316 0.7628 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36386.51653422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51621959 PAW double counting = 34848.14714020 -34179.38900146 entropy T*S EENTRO = 0.02486408 eigenvalues EBANDS = -2591.77359182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78449484 eV energy without entropy = -445.80935891 energy(sigma->0) = -445.79278286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.8958576E+00 (-0.7059565E-01) number of electron 325.9999796 magnetization augmentation part 8.9408023 magnetization Broyden mixing: rms(total) = 0.61529E+00 rms(broyden)= 0.61521E+00 rms(prec ) = 0.65463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 1.9960 1.9960 1.0870 0.4401 0.8833 0.6342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36380.15816048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.87229162 PAW double counting = 34083.74154222 -33414.41364463 entropy T*S EENTRO = 0.00332744 eigenvalues EBANDS = -2597.14040224 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.88863725 eV energy without entropy = -444.89196470 energy(sigma->0) = -444.88974640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.7559099E+00 (-0.1306283E+01) number of electron 325.9999815 magnetization augmentation part 9.7274497 magnetization Broyden mixing: rms(total) = 0.13744E+01 rms(broyden)= 0.13642E+01 rms(prec ) = 0.14984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 2.2804 1.1614 1.1614 0.8238 0.8238 0.4212 0.3496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36389.06807030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77801002 PAW double counting = 33742.02972716 -33072.10341840 entropy T*S EENTRO = -0.00703465 eigenvalues EBANDS = -2589.48016982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64454719 eV energy without entropy = -445.63751254 energy(sigma->0) = -445.64220231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1402836E+01 (-0.6536706E-01) number of electron 325.9999797 magnetization augmentation part 9.0658809 magnetization Broyden mixing: rms(total) = 0.25697E+00 rms(broyden)= 0.22363E+00 rms(prec ) = 0.25011E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9820 2.3754 1.2142 1.2142 0.8273 0.7532 0.7532 0.4332 0.2853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36388.95708754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78647436 PAW double counting = 34483.91531503 -33814.26048573 entropy T*S EENTRO = -0.01687403 eigenvalues EBANDS = -2588.91546183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24171093 eV energy without entropy = -444.22483690 energy(sigma->0) = -444.23608626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1360221E+00 (-0.1639787E-01) number of electron 325.9999800 magnetization augmentation part 9.1259385 magnetization Broyden mixing: rms(total) = 0.85972E-01 rms(broyden)= 0.85788E-01 rms(prec ) = 0.91643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 2.3695 1.1811 1.1811 0.9231 0.9231 0.7840 0.5816 0.4252 0.3037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36393.33599447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.84111397 PAW double counting = 34628.10474949 -33958.48841316 entropy T*S EENTRO = -0.02628458 eigenvalues EBANDS = -2584.67931309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37773303 eV energy without entropy = -444.35144845 energy(sigma->0) = -444.36897151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3525675E-02 (-0.1179708E-02) number of electron 325.9999799 magnetization augmentation part 9.1015719 magnetization Broyden mixing: rms(total) = 0.10806E+00 rms(broyden)= 0.10780E+00 rms(prec ) = 0.12161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0236 2.3777 1.6045 1.1309 1.1309 1.0993 0.7206 0.7206 0.7275 0.4312 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36394.84609484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91993939 PAW double counting = 34697.94525529 -34028.33323267 entropy T*S EENTRO = -0.02758003 eigenvalues EBANDS = -2583.24595465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38125871 eV energy without entropy = -444.35367868 energy(sigma->0) = -444.37206537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7765691E-02 (-0.4764481E-02) number of electron 325.9999800 magnetization augmentation part 9.1359733 magnetization Broyden mixing: rms(total) = 0.32898E-01 rms(broyden)= 0.31818E-01 rms(prec ) = 0.34819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.5433 2.5433 1.0537 1.0537 1.2139 1.0630 0.7202 0.7202 0.4313 0.6215 0.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36398.29807921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01100710 PAW double counting = 34762.53980950 -34092.92661401 entropy T*S EENTRO = -0.02113546 eigenvalues EBANDS = -2579.88488972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37349302 eV energy without entropy = -444.35235756 energy(sigma->0) = -444.36644786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8838238E-02 (-0.7594679E-03) number of electron 325.9999801 magnetization augmentation part 9.1508247 magnetization Broyden mixing: rms(total) = 0.25669E-01 rms(broyden)= 0.24985E-01 rms(prec ) = 0.27362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 2.6629 2.4238 1.1974 1.1974 0.9924 0.9924 0.7268 0.7268 0.7358 0.7358 0.4311 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36402.70746061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11288577 PAW double counting = 34827.45967629 -34157.85740737 entropy T*S EENTRO = -0.01885551 eigenvalues EBANDS = -2575.57757863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38233126 eV energy without entropy = -444.36347575 energy(sigma->0) = -444.37604609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1631245E-02 (-0.1894452E-03) number of electron 325.9999800 magnetization augmentation part 9.1437192 magnetization Broyden mixing: rms(total) = 0.12266E-01 rms(broyden)= 0.12259E-01 rms(prec ) = 0.13407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 2.7352 2.3112 1.0687 1.0687 1.2368 1.2368 0.8288 0.8288 0.6887 0.6887 0.4313 0.2929 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36403.87086455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16197871 PAW double counting = 34855.51422148 -34185.92388736 entropy T*S EENTRO = -0.01886429 eigenvalues EBANDS = -2574.45295529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38396250 eV energy without entropy = -444.36509821 energy(sigma->0) = -444.37767440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7629423E-03 (-0.1168098E-03) number of electron 325.9999800 magnetization augmentation part 9.1403776 magnetization Broyden mixing: rms(total) = 0.10083E-01 rms(broyden)= 0.10063E-01 rms(prec ) = 0.10849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 2.7095 2.0431 2.0431 1.1811 1.1811 1.0124 0.7827 0.7827 0.7188 0.7188 0.7286 0.7286 0.4311 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36404.46165679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17688309 PAW double counting = 34860.36202068 -34190.77925027 entropy T*S EENTRO = -0.01910832 eigenvalues EBANDS = -2573.87002264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38472544 eV energy without entropy = -444.36561713 energy(sigma->0) = -444.37835601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1062722E-02 (-0.4935743E-04) number of electron 325.9999800 magnetization augmentation part 9.1419850 magnetization Broyden mixing: rms(total) = 0.65042E-02 rms(broyden)= 0.65028E-02 rms(prec ) = 0.73990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.6187 2.2383 2.2383 1.4480 1.1227 1.1227 0.8996 0.8996 0.9686 0.7024 0.7024 0.4311 0.6654 0.6654 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36405.14221289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18396237 PAW double counting = 34850.70066947 -34181.11762919 entropy T*S EENTRO = -0.01900238 eigenvalues EBANDS = -2573.19798435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38578817 eV energy without entropy = -444.36678579 energy(sigma->0) = -444.37945404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1107269E-02 (-0.3002021E-04) number of electron 325.9999800 magnetization augmentation part 9.1448266 magnetization Broyden mixing: rms(total) = 0.50830E-02 rms(broyden)= 0.50641E-02 rms(prec ) = 0.63232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 2.8463 2.5983 1.8792 1.8792 1.1002 1.1002 0.8887 0.8887 0.9880 0.8463 0.8463 0.7100 0.7100 0.4311 0.6506 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36405.75446262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18637125 PAW double counting = 34831.94170445 -34162.35335786 entropy T*S EENTRO = -0.01878281 eigenvalues EBANDS = -2572.59477665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38689544 eV energy without entropy = -444.36811262 energy(sigma->0) = -444.38063450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8724260E-03 (-0.1992036E-04) number of electron 325.9999801 magnetization augmentation part 9.1468714 magnetization Broyden mixing: rms(total) = 0.10067E-01 rms(broyden)= 0.10056E-01 rms(prec ) = 0.11364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1956 3.1942 2.4745 1.9045 1.9045 1.1217 1.1217 0.9291 0.9291 1.1318 1.1318 0.7060 0.7060 0.4311 0.8787 0.8068 0.6609 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36406.19854903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18777852 PAW double counting = 34820.58491717 -34150.99244102 entropy T*S EENTRO = -0.01868404 eigenvalues EBANDS = -2572.15719825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38776786 eV energy without entropy = -444.36908382 energy(sigma->0) = -444.38153985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.7051388E-03 (-0.1104849E-04) number of electron 325.9999800 magnetization augmentation part 9.1415740 magnetization Broyden mixing: rms(total) = 0.27573E-02 rms(broyden)= 0.25018E-02 rms(prec ) = 0.28871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 3.3103 2.5873 2.0685 2.0685 1.3177 1.3177 1.1162 1.1162 0.9213 0.9213 0.8821 0.8821 0.7051 0.7051 0.4311 0.7381 0.6598 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36406.61372101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19376081 PAW double counting = 34821.66878912 -34152.07720833 entropy T*S EENTRO = -0.01910183 eigenvalues EBANDS = -2571.74740057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38847300 eV energy without entropy = -444.36937117 energy(sigma->0) = -444.38210572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4311477E-03 (-0.6245884E-05) number of electron 325.9999800 magnetization augmentation part 9.1410472 magnetization Broyden mixing: rms(total) = 0.30105E-02 rms(broyden)= 0.29950E-02 rms(prec ) = 0.33316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 4.1318 2.7193 2.2556 1.9227 1.9227 1.0995 1.0995 1.0919 1.0919 0.9454 0.9454 0.9444 0.7060 0.7060 0.7982 0.7982 0.4311 0.6542 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36406.78810351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19309926 PAW double counting = 34821.92814685 -34152.33632302 entropy T*S EENTRO = -0.01919078 eigenvalues EBANDS = -2571.57294175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38890415 eV energy without entropy = -444.36971337 energy(sigma->0) = -444.38250722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.2714063E-03 (-0.3289237E-05) number of electron 325.9999800 magnetization augmentation part 9.1413685 magnetization Broyden mixing: rms(total) = 0.22865E-02 rms(broyden)= 0.22864E-02 rms(prec ) = 0.25343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 4.8933 2.7593 2.4385 1.9314 1.9314 1.2302 1.2302 1.1126 1.1126 0.9336 0.9336 0.2929 0.4311 0.7057 0.7057 0.8959 0.8959 0.7975 0.7975 0.6521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36407.03489029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19363044 PAW double counting = 34820.55976483 -34150.96743718 entropy T*S EENTRO = -0.01916367 eigenvalues EBANDS = -2571.32748848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38917555 eV energy without entropy = -444.37001189 energy(sigma->0) = -444.38278767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7375415E-04 (-0.1542447E-05) number of electron 325.9999800 magnetization augmentation part 9.1422224 magnetization Broyden mixing: rms(total) = 0.62716E-03 rms(broyden)= 0.60377E-03 rms(prec ) = 0.66887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 5.9670 2.9248 2.5309 1.9763 1.9763 1.2861 1.2861 1.0821 1.0821 0.9397 0.9397 1.1280 1.1280 0.2929 0.4311 0.7059 0.7059 0.6529 0.7946 0.7946 0.8500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36407.12963986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19380776 PAW double counting = 34820.59005626 -34150.99715088 entropy T*S EENTRO = -0.01907642 eigenvalues EBANDS = -2571.23365497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38924931 eV energy without entropy = -444.37017289 energy(sigma->0) = -444.38289050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.4958041E-04 (-0.4132960E-06) number of electron 325.9999800 magnetization augmentation part 9.1426928 magnetization Broyden mixing: rms(total) = 0.73642E-03 rms(broyden)= 0.72452E-03 rms(prec ) = 0.80594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 6.5946 2.6143 2.6143 2.0468 1.7317 1.7317 1.3631 1.3631 1.1029 1.1029 0.9325 0.9325 0.2929 0.4311 1.0873 0.7055 0.7055 0.6529 0.8578 0.8578 0.7927 0.7927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36407.17449851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19334071 PAW double counting = 34821.89678040 -34152.30386559 entropy T*S EENTRO = -0.01903557 eigenvalues EBANDS = -2571.18842914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38929889 eV energy without entropy = -444.37026332 energy(sigma->0) = -444.38295370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1541016E-04 (-0.4372161E-06) number of electron 325.9999800 magnetization augmentation part 9.1423942 magnetization Broyden mixing: rms(total) = 0.31219E-03 rms(broyden)= 0.30768E-03 rms(prec ) = 0.33288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 6.6990 2.7255 2.7255 1.8196 1.8196 1.7050 1.3614 1.3614 1.1017 1.1017 0.9316 0.9316 1.0847 0.2929 0.4311 0.8268 0.7898 0.7898 0.6544 0.7051 0.7051 0.7480 0.7480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36407.20123847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19413908 PAW double counting = 34822.49979263 -34152.90736831 entropy T*S EENTRO = -0.01906712 eigenvalues EBANDS = -2571.16198091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38931430 eV energy without entropy = -444.37024718 energy(sigma->0) = -444.38295859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7411090E-05 (-0.1251669E-06) number of electron 325.9999800 magnetization augmentation part 9.1423942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21692.32453459 -Hartree energ DENC = -36407.20388318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19437753 PAW double counting = 34822.74088535 -34153.14857590 entropy T*S EENTRO = -0.01907970 eigenvalues EBANDS = -2571.15945462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38932171 eV energy without entropy = -444.37024201 energy(sigma->0) = -444.38296181 -------------------------------------------------------------------------------------------------------- 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 -89.6120 2 -89.6618 3 -89.6131 4 -89.6263 5 -89.7457 6 -89.7687 7 -89.4847 8 -89.9562 9 -89.4930 10 -89.9481 11 -90.5504 12 -89.5876 13 -89.6280 14 -89.5889 15 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-.516E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49684 7.76638 0.68744 -0.000225 -0.000022 -0.005442 6.49888 9.75115 4.81941 0.000753 -0.003735 0.005679 0.74817 7.76722 2.09395 0.001040 -0.000822 0.006268 0.75107 9.69763 3.44723 -0.002210 -0.001628 -0.003565 6.54198 13.69154 4.71032 -0.010047 0.080408 0.060027 0.79163 13.60251 3.34359 0.000862 -0.007767 0.011366 6.50717 11.59672 0.70624 -0.000522 -0.000974 -0.009496 6.46869 5.79550 4.78990 0.003509 0.000899 0.000827 0.75897 11.60203 2.09245 0.000829 0.004820 0.002614 0.72193 5.77946 3.40573 0.000180 -0.000651 -0.002063 2.66995 16.65646 5.64733 -0.163953 -0.307399 -0.126037 6.49544 7.78309 6.11448 0.001949 -0.002558 -0.005511 6.50649 9.70051 10.17577 -0.000606 -0.000930 0.006588 0.74876 7.78472 7.51152 0.001754 -0.002687 0.003177 0.75786 9.75778 8.79963 0.000306 -0.009922 -0.001743 6.51027 13.58987 10.28619 -0.048416 0.013194 0.023824 0.74887 13.67465 8.92443 0.033431 0.651158 -0.411704 6.51141 11.74755 6.10045 -0.002797 0.003950 -0.002157 6.46853 5.77662 10.21733 0.001017 0.000111 -0.002105 0.75638 11.74931 7.50996 -0.005398 -0.006735 0.009237 0.72113 5.79616 8.83265 0.001805 -0.001685 -0.002759 2.66340 7.76531 0.68771 -0.000339 -0.000876 -0.006903 2.66995 9.74471 4.81569 -0.003636 0.001341 0.007738 4.58001 7.76360 2.09140 0.001479 -0.001663 0.005936 4.58615 9.69392 3.44310 -0.001085 -0.002152 0.000641 2.72293 13.64696 4.69296 0.019010 0.187060 0.111635 4.63902 13.59703 3.32890 -0.008436 -0.003768 -0.000227 2.67181 11.59458 0.71061 0.000075 0.000393 -0.003439 2.63863 5.79306 4.78946 0.001578 0.001647 0.001803 4.59366 11.59690 2.08655 0.005442 -0.005360 -0.008208 4.55387 5.77548 3.40274 0.001329 0.003028 -0.000659 2.66509 7.77975 6.11507 0.001785 -0.001512 -0.008058 2.67002 9.69974 10.17781 -0.000854 0.001018 0.009119 4.58061 7.78467 7.51293 0.000081 -0.000685 0.006738 4.58839 9.75489 8.80638 -0.000652 0.001682 -0.008659 2.66239 13.58699 10.29524 0.020057 0.019602 0.022013 4.57513 13.65005 8.93509 -0.017252 0.113504 -0.085293 2.67599 11.73091 6.10929 -0.001460 0.019643 -0.002099 2.63578 5.77566 10.21803 0.002341 -0.000515 -0.002152 4.59477 11.74012 7.50568 0.002214 0.008611 0.019747 4.55231 5.79605 8.83395 -0.000872 -0.001114 -0.000971 4.62622 16.67571 8.02584 0.245408 -0.193297 0.136004 2.78005 15.02335 5.62056 0.063199 0.108901 -0.101871 0.85501 14.92975 2.30741 -0.014291 0.008077 -0.015171 2.55389 4.49826 5.86945 0.007036 0.001995 0.004255 0.63705 4.47135 2.34154 0.005571 -0.000023 -0.005850 2.76368 14.90658 0.49803 -0.015456 -0.012483 0.013625 0.84676 15.10679 8.04523 0.733872 -1.167419 0.329521 2.55252 4.46812 0.44541 0.004337 0.000112 0.004079 0.63849 4.50442 7.74878 0.005378 0.000192 -0.004291 6.45490 15.08950 5.60295 0.025167 -0.040158 -0.050351 4.70382 14.90894 2.27709 -0.025283 0.008165 -0.004112 6.38551 4.50240 5.87190 0.005863 0.000866 0.003347 4.47014 4.46648 2.33955 0.004950 0.004058 -0.002704 6.60659 14.91893 0.47989 -0.019846 0.000428 0.025281 4.53052 15.04823 8.04730 -0.007695 -0.043006 0.055953 6.38608 4.46943 0.44533 0.004625 0.002195 0.003727 4.46939 4.50523 7.74923 0.006258 -0.000905 -0.004468 0.09009 15.02057 1.65361 0.008065 -0.001367 0.008823 7.14643 4.42007 6.52450 -0.003543 -0.001853 -0.005725 1.39585 4.38346 1.68927 -0.002985 -0.000332 0.002863 2.00086 15.02189 1.15046 0.020574 -0.002105 -0.019823 0.13773 15.75238 8.00324 -0.742781 0.516462 0.061646 7.14378 4.38513 1.09971 -0.002223 -0.000912 -0.005755 1.39971 4.42017 7.09718 -0.002514 -0.001914 0.003168 7.20150 15.72403 5.62357 -0.024977 -0.031899 -0.018304 3.92674 15.01338 1.63770 0.017726 -0.002282 0.022065 3.31398 4.41574 6.52265 -0.001340 -0.000278 -0.005150 5.22808 4.38050 1.68578 -0.002923 0.000557 0.006282 5.83957 15.01972 1.13467 0.020457 0.005128 -0.021288 3.31158 4.38123 1.09761 -0.002747 -0.000618 -0.003046 5.23068 4.42243 7.09730 -0.002280 -0.002608 0.004277 3.51210 18.38418 6.93942 0.012734 -0.053202 0.005031 3.61233 17.34639 6.86347 -0.129490 0.007880 -0.113688 6.19128 17.02247 7.81509 -0.058336 0.009187 0.009846 2.99588 17.22603 4.18940 0.057256 -0.024764 0.094713 4.30560 17.24764 9.48079 -0.013867 0.030786 0.031137 1.09677 16.98165 5.82887 -0.042910 0.053163 -0.027037 3.22212 20.08925 7.24500 0.141683 0.011418 -0.141569 4.43643 20.15753 6.13540 -0.108738 0.064945 0.108831 ----------------------------------------------------------------------------------- total drift: -0.012526 -0.055088 -0.021448 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3893217103 eV energy without entropy= -444.3702420055 energy(sigma->0) = -444.38296181 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.924 0.162 1.790 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.059 1.725 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 1.772 11 0.627 0.949 0.479 2.055 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 0.724 0.924 0.061 1.708 16 0.709 0.930 0.152 1.791 17 0.704 0.915 0.153 1.772 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.056 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 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.915 0.162 1.781 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.941 0.059 1.726 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 0.930 0.152 1.791 37 0.704 0.916 0.164 1.783 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.955 0.485 2.069 43 1.236 2.968 0.005 4.209 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 1.243 2.944 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.939 0.010 4.193 52 1.247 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.932 0.009 4.189 56 1.235 2.974 0.005 4.214 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 0.153 0.006 0.000 0.160 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 0.136 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 0.136 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 0.143 0.004 0.000 0.148 74 0.959 2.266 0.008 3.233 75 1.472 3.753 0.005 5.230 76 1.474 3.749 0.006 5.229 77 1.474 3.751 0.006 5.231 78 1.472 3.755 0.005 5.232 79 1.503 3.556 0.004 5.062 80 1.505 3.543 0.003 5.052 -------------------------------------------------- tot 61.82 110.37 4.99 177.17 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 818.172 User time (sec): 816.368 System time (sec): 1.804 Elapsed time (sec): 818.480 Maximum memory used (kb): 1581404. Average memory used (kb): N/A Minor page faults: 175949 Major page faults: 0 Voluntary context switches: 10167