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 21:10:33 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 0.849 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 22 2.38 1 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 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.35 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40 21 0.095 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 3 2.38 24 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.35 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 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.355 0.539 0.432- 43 1.66 6 2.35 27 2.36 38 2.38 27 0.607 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.35 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.356 0.592 0.520- 11 1.63 26 1.66 44 0.111 0.590 0.212- 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 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.120 0.598 0.748- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.593 0.744- 42 1.63 37 1.65 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 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.021 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.452 0.724 0.642- 74 1.04 74 0.459 0.683 0.639- 73 1.04 11 1.68 42 1.69 75 0.800 0.674 0.720- 42 1.61 76 0.376 0.681 0.393- 11 1.60 77 0.561 0.680 0.878- 42 1.60 78 0.131 0.668 0.542- 11 1.62 79 0.442 0.792 0.653- 80 1.64 80 0.575 0.784 0.536- 79 1.64 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) 0.848313860 0.307002430 0.063208660 0.848519750 0.385219440 0.444848460 0.098200420 0.306933080 0.193150170 0.098296150 0.383213010 0.318032410 0.854810480 0.540888540 0.435812690 0.102764940 0.537211160 0.307857870 0.850644290 0.458559610 0.064698650 0.844806870 0.229145750 0.442075860 0.099277170 0.458357790 0.192999980 0.094729330 0.228414340 0.314190820 0.336687170 0.656070000 0.525644090 0.848591170 0.307577760 0.564534020 0.849291000 0.383594040 0.939031250 0.098722940 0.307962420 0.693518030 0.099240000 0.386053820 0.812168160 0.850977940 0.537309260 0.948973320 0.100847330 0.541230000 0.823606900 0.850095640 0.464010440 0.562931880 0.844816560 0.228363890 0.942589010 0.098829980 0.464818000 0.693259560 0.094935110 0.229208530 0.814953930 0.348085470 0.306907710 0.063240060 0.348497640 0.385090040 0.444536040 0.598185550 0.306925520 0.193001360 0.598714210 0.383276590 0.317804860 0.354580670 0.538610850 0.432305520 0.606502440 0.537538840 0.307838570 0.349607320 0.458020060 0.066634800 0.344792870 0.229058350 0.442001520 0.601279830 0.458532600 0.192593270 0.594757410 0.228449560 0.314158380 0.348508050 0.307545220 0.564233850 0.348942940 0.383482990 0.939338590 0.598434020 0.307708540 0.693385620 0.599071100 0.385505240 0.812414720 0.348609690 0.536442860 0.951306180 0.597949890 0.538301660 0.825681770 0.348743120 0.463337250 0.563688030 0.344819050 0.228321370 0.942690420 0.599558770 0.463624470 0.692178180 0.594763590 0.229126330 0.814931700 0.599382470 0.657680340 0.743192910 0.355958570 0.592164090 0.520025040 0.111313830 0.589713040 0.212466200 0.333972460 0.177802670 0.541300750 0.083726860 0.176735930 0.216036960 0.361968810 0.588756730 0.046585420 0.120306810 0.597842740 0.748493760 0.333838870 0.176728380 0.041040270 0.084018120 0.178259810 0.714768400 0.848151510 0.594621980 0.522466570 0.613924380 0.589662620 0.211554770 0.833831770 0.177948410 0.541538710 0.583904840 0.176767110 0.216006980 0.861548110 0.589740240 0.044398020 0.593799000 0.593404720 0.744211730 0.833913780 0.176778750 0.040983570 0.583900170 0.178137900 0.714901280 0.011626130 0.593212910 0.152057210 0.933082650 0.174699360 0.601737080 0.182685450 0.173294760 0.155811420 0.262045310 0.593494400 0.106225980 0.021321800 0.621819870 0.738687360 0.932835480 0.173379260 0.101271000 0.183336690 0.174846210 0.654671400 0.941038890 0.621362470 0.518546960 0.512790310 0.593381470 0.152284850 0.433150220 0.174498200 0.601517570 0.682835120 0.173370500 0.155744350 0.761722920 0.593747400 0.104766790 0.432775450 0.173332830 0.101302110 0.683206310 0.174821430 0.654759670 0.452387170 0.723920520 0.641883530 0.458877850 0.682760390 0.638768500 0.800466450 0.673760410 0.720300470 0.376329340 0.680581130 0.392752380 0.560764640 0.680185110 0.878497740 0.130600980 0.668401830 0.541708560 0.442061530 0.792216920 0.652754750 0.574839800 0.783652060 0.536181230 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) 0.84831386 0.30700243 0.06320866 0.84851975 0.38521944 0.44484846 0.09820042 0.30693308 0.19315017 0.09829615 0.38321301 0.31803241 0.85481048 0.54088854 0.43581269 0.10276494 0.53721116 0.30785787 0.85064429 0.45855961 0.06469865 0.84480687 0.22914575 0.44207586 0.09927717 0.45835779 0.19299998 0.09472933 0.22841434 0.31419082 0.33668717 0.65607000 0.52564409 0.84859117 0.30757776 0.56453402 0.84929100 0.38359404 0.93903125 0.09872294 0.30796242 0.69351803 0.09924000 0.38605382 0.81216816 0.85097794 0.53730926 0.94897332 0.10084733 0.54123000 0.82360690 0.85009564 0.46401044 0.56293188 0.84481656 0.22836389 0.94258901 0.09882998 0.46481800 0.69325956 0.09493511 0.22920853 0.81495393 0.34808547 0.30690771 0.06324006 0.34849764 0.38509004 0.44453604 0.59818555 0.30692552 0.19300136 0.59871421 0.38327659 0.31780486 0.35458067 0.53861085 0.43230552 0.60650244 0.53753884 0.30783857 0.34960732 0.45802006 0.06663480 0.34479287 0.22905835 0.44200152 0.60127983 0.45853260 0.19259327 0.59475741 0.22844956 0.31415838 0.34850805 0.30754522 0.56423385 0.34894294 0.38348299 0.93933859 0.59843402 0.30770854 0.69338562 0.59907110 0.38550524 0.81241472 0.34860969 0.53644286 0.95130618 0.59794989 0.53830166 0.82568177 0.34874312 0.46333725 0.56368803 0.34481905 0.22832137 0.94269042 0.59955877 0.46362447 0.69217818 0.59476359 0.22912633 0.81493170 0.59938247 0.65768034 0.74319291 0.35595857 0.59216409 0.52002504 0.11131383 0.58971304 0.21246620 0.33397246 0.17780267 0.54130075 0.08372686 0.17673593 0.21603696 0.36196881 0.58875673 0.04658542 0.12030681 0.59784274 0.74849376 0.33383887 0.17672838 0.04104027 0.08401812 0.17825981 0.71476840 0.84815151 0.59462198 0.52246657 0.61392438 0.58966262 0.21155477 0.83383177 0.17794841 0.54153871 0.58390484 0.17676711 0.21600698 0.86154811 0.58974024 0.04439802 0.59379900 0.59340472 0.74421173 0.83391378 0.17677875 0.04098357 0.58390017 0.17813790 0.71490128 0.01162613 0.59321291 0.15205721 0.93308265 0.17469936 0.60173708 0.18268545 0.17329476 0.15581142 0.26204531 0.59349440 0.10622598 0.02132180 0.62181987 0.73868736 0.93283548 0.17337926 0.10127100 0.18333669 0.17484621 0.65467140 0.94103889 0.62136247 0.51854696 0.51279031 0.59338147 0.15228485 0.43315022 0.17449820 0.60151757 0.68283512 0.17337050 0.15574435 0.76172292 0.59374740 0.10476679 0.43277545 0.17333283 0.10130211 0.68320631 0.17482143 0.65475967 0.45238717 0.72392052 0.64188353 0.45887785 0.68276039 0.63876850 0.80046645 0.67376041 0.72030047 0.37632934 0.68058113 0.39275238 0.56076464 0.68018511 0.87849774 0.13060098 0.66840183 0.54170856 0.44206153 0.79221692 0.65275475 0.57483980 0.78365206 0.53618123 position of ions in cartesian coordinates (Angst): 6.50071394 7.77520494 0.68500868 6.50229170 9.75614458 4.82093842 0.75251964 7.77344857 2.09321861 0.75325323 9.70532933 3.44659992 6.55049819 13.69865134 4.72301543 0.78749801 13.60551728 3.33633578 6.51857226 11.61357239 0.70115609 6.47383953 5.80339109 4.79089103 0.76077088 11.60846106 2.09159096 0.72592033 5.78486726 3.40496761 2.58006745 16.61576003 5.69654167 6.50283899 7.78977587 6.11800195 6.50820186 9.71497938 10.17652580 0.75652376 7.79951784 7.51583521 0.76048604 9.77727626 8.80167751 6.52112905 13.60800178 10.28427060 0.77280317 13.70729923 8.92564211 6.51436790 11.75162121 6.10063915 6.47391378 5.78358955 10.21508217 0.75734402 11.77207363 7.51303410 0.72749724 5.80498107 8.83186763 2.66741377 7.77280605 0.68534897 2.67057227 9.75286737 4.81755264 4.58395569 7.77325710 2.09160592 4.58800686 9.70693957 3.44413390 2.71718713 13.64096611 4.68500732 4.64768885 13.61381617 3.33612662 2.67907585 11.59990764 0.72213865 2.64218224 5.80117758 4.79008539 4.60766747 11.61288833 2.08718334 4.55768551 5.78575925 3.40461605 2.67065204 7.78895175 6.11474893 2.67398464 9.71216690 10.17985653 4.58585974 7.79308803 7.51440024 4.59074175 9.76338281 8.80434955 2.67143092 13.58605916 10.30955241 4.58214980 13.63313550 8.94812802 2.67245340 11.73457186 6.10883374 2.64238286 5.78251268 10.21618118 4.59447881 11.74184605 7.50131490 4.55773287 5.80289926 8.83162672 4.59312781 16.65654383 8.05417480 2.72774612 14.99726618 5.63564656 0.85300901 14.93519039 2.30255145 2.55926436 4.50306598 5.86621697 0.64160730 4.47604951 2.34124871 2.77380319 14.91097070 0.50485831 0.92192312 15.14108480 8.11162149 2.55824064 4.47585830 0.44476408 0.64383926 4.51464360 7.74613099 6.49946984 15.05951519 5.66210606 4.70456392 14.93391345 2.29267405 6.38973624 4.50675702 5.86879580 4.47452118 4.47683918 2.34092380 6.60212932 14.93587927 0.48115289 4.55034112 15.02868662 8.06521601 6.39036469 4.47713398 0.44414960 4.47448539 4.51155608 7.74757105 0.08909220 15.02382880 1.64788352 7.15030566 4.42447093 6.52118119 1.39993687 4.38889775 1.68856887 2.00807942 15.03095787 1.15119856 0.16339109 15.74833439 8.00534698 7.14841157 4.39103781 1.09750016 1.40492739 4.42819008 7.09484418 7.21127512 15.73675019 5.61962823 3.92956342 15.02809779 1.65035051 3.31927345 4.41937631 6.51880230 5.23263381 4.39081596 1.68784201 5.83715891 15.03736540 1.13538494 3.31640155 4.38986192 1.09783730 5.23547827 4.42756250 7.09580078 3.46668812 18.33415587 6.95625870 3.51642685 17.29172619 6.92250031 6.13405445 17.06379090 7.80608347 2.88384937 17.23653381 4.25635966 4.29719551 17.22650413 9.52050842 1.00080837 16.92807843 5.87063651 3.38756171 20.06384416 7.07407294 4.40505487 19.84692880 5.81073540 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 4214 (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) : 0.2096650E+04 (-0.1159945E+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 = 22047.08544806 -Hartree energ DENC = -36230.34683519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77808912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02470876 eigenvalues EBANDS = -529.97860331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.65016032 eV energy without entropy = 2096.62545156 energy(sigma->0) = 2096.64192407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2140 total energy-change (2. order) :-0.2235826E+04 (-0.2148242E+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 = 22047.08544806 -Hartree energ DENC = -36230.34683519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77808912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00541941 eigenvalues EBANDS = -2765.78547244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.17599815 eV energy without entropy = -139.18141757 energy(sigma->0) = -139.17780462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3227298E+03 (-0.3190908E+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 = 22047.08544806 -Hartree energ DENC = -36230.34683519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77808912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01363034 eigenvalues EBANDS = -3088.52348799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.90580278 eV energy without entropy = -461.91943312 energy(sigma->0) = -461.91034623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1356779E+02 (-0.1328003E+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 = 22047.08544806 -Hartree energ DENC = -36230.34683519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77808912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02084161 eigenvalues EBANDS = -3102.05680599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.47359272 eV energy without entropy = -475.45275112 energy(sigma->0) = -475.46664552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5295724E+00 (-0.5291636E+00) number of electron 325.9999609 magnetization augmentation part 12.3518758 magnetization Broyden mixing: rms(total) = 0.43405E+01 rms(broyden)= 0.43375E+01 rms(prec ) = 0.45468E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36230.34683519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.77808912 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02334198 eigenvalues EBANDS = -3102.58387800 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.00316511 eV energy without entropy = -475.97982313 energy(sigma->0) = -475.99538445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1876071E+02 (-0.1974625E+02) number of electron 325.9999693 magnetization augmentation part 7.8784561 magnetization Broyden mixing: rms(total) = 0.41151E+01 rms(broyden)= 0.41132E+01 rms(prec ) = 0.45145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5388 0.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36616.67927173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11909218 PAW double counting = 19960.99937297 -19292.63182684 entropy T*S EENTRO = 0.02047537 eigenvalues EBANDS = -2718.03762348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.24245926 eV energy without entropy = -457.26293463 energy(sigma->0) = -457.24928438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5179387E+01 (-0.4222026E+01) number of electron 325.9999647 magnetization augmentation part 9.6065325 magnetization Broyden mixing: rms(total) = 0.22012E+01 rms(broyden)= 0.21986E+01 rms(prec ) = 0.23422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7622 1.1617 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36655.79697648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52342039 PAW double counting = 23581.81549182 -22911.40554372 entropy T*S EENTRO = -0.02000530 eigenvalues EBANDS = -2674.14678116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.06307217 eV energy without entropy = -452.04306688 energy(sigma->0) = -452.05640374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6706664E+01 (-0.9781085E+00) number of electron 325.9999645 magnetization augmentation part 9.2047668 magnetization Broyden mixing: rms(total) = 0.10700E+01 rms(broyden)= 0.10640E+01 rms(prec ) = 0.10984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 1.4621 0.9233 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36700.47118969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36911153 PAW double counting = 29097.88057932 -28428.42146066 entropy T*S EENTRO = -0.04489964 eigenvalues EBANDS = -2626.63587153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35640839 eV energy without entropy = -445.31150875 energy(sigma->0) = -445.34144184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.5805783E+00 (-0.4454223E+00) number of electron 325.9999626 magnetization augmentation part 9.0214253 magnetization Broyden mixing: rms(total) = 0.82314E+00 rms(broyden)= 0.81906E+00 rms(prec ) = 0.84798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 1.6001 0.3799 0.8171 0.8241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36728.05578711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.75438324 PAW double counting = 32648.24685764 -31979.08813057 entropy T*S EENTRO = -0.00691471 eigenvalues EBANDS = -2601.59356080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77583006 eV energy without entropy = -444.76891535 energy(sigma->0) = -444.77352515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.3478753E+00 (-0.3042342E+00) number of electron 325.9999644 magnetization augmentation part 9.3135841 magnetization Broyden mixing: rms(total) = 0.34793E+00 rms(broyden)= 0.34212E+00 rms(prec ) = 0.39191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 2.1899 0.9426 0.9426 0.3867 0.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36743.31591681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.04205708 PAW double counting = 33727.66983994 -33058.40127694 entropy T*S EENTRO = -0.06304833 eigenvalues EBANDS = -2587.32693194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42795473 eV energy without entropy = -444.36490640 energy(sigma->0) = -444.40693862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1811018E+00 (-0.1649154E+00) number of electron 325.9999637 magnetization augmentation part 8.9675672 magnetization Broyden mixing: rms(total) = 0.50314E+00 rms(broyden)= 0.49907E+00 rms(prec ) = 0.53535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 2.2969 1.3902 0.9890 0.3988 0.5178 0.5178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36755.87897139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04477929 PAW double counting = 35158.33998401 -34489.13425899 entropy T*S EENTRO = 0.01573870 eigenvalues EBANDS = -2576.96365043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60905655 eV energy without entropy = -444.62479525 energy(sigma->0) = -444.61430278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2618107E+00 (-0.2624380E-01) number of electron 325.9999640 magnetization augmentation part 9.1014291 magnetization Broyden mixing: rms(total) = 0.10787E+00 rms(broyden)= 0.10570E+00 rms(prec ) = 0.11155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 2.2288 1.9391 0.8296 0.8296 0.3997 0.5420 0.5420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36760.33221842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21735306 PAW double counting = 35152.40077088 -34482.97292716 entropy T*S EENTRO = -0.02332965 eigenvalues EBANDS = -2572.60421682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34724583 eV energy without entropy = -444.32391619 energy(sigma->0) = -444.33946929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2873374E-01 (-0.7375167E-02) number of electron 325.9999640 magnetization augmentation part 9.1845016 magnetization Broyden mixing: rms(total) = 0.10471E+00 rms(broyden)= 0.10310E+00 rms(prec ) = 0.11488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 2.2827 2.0250 0.9239 0.9239 0.8899 0.3961 0.5526 0.5526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36759.90031228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17277825 PAW double counting = 35007.01626422 -34337.44670600 entropy T*S EENTRO = -0.02807728 eigenvalues EBANDS = -2573.15724876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37597958 eV energy without entropy = -444.34790230 energy(sigma->0) = -444.36662049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1205649E-02 (-0.2090642E-02) number of electron 325.9999639 magnetization augmentation part 9.1391777 magnetization Broyden mixing: rms(total) = 0.25821E-01 rms(broyden)= 0.24677E-01 rms(prec ) = 0.27364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 2.4272 2.4272 1.0873 1.0873 0.7916 0.7916 0.3959 0.5425 0.5425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36760.45124379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28130948 PAW double counting = 34986.34248890 -34316.79162588 entropy T*S EENTRO = -0.01947637 eigenvalues EBANDS = -2572.70354854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37477393 eV energy without entropy = -444.35529756 energy(sigma->0) = -444.36828181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4689036E-02 (-0.5619916E-03) number of electron 325.9999639 magnetization augmentation part 9.1445820 magnetization Broyden mixing: rms(total) = 0.11424E-01 rms(broyden)= 0.11400E-01 rms(prec ) = 0.14097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 2.5277 2.5277 1.3818 0.8246 0.8246 0.8647 0.8647 0.3959 0.5477 0.5477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36760.99682392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30830343 PAW double counting = 34930.67101713 -34261.10031919 entropy T*S EENTRO = -0.01909432 eigenvalues EBANDS = -2572.20986836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37946296 eV energy without entropy = -444.36036864 energy(sigma->0) = -444.37309819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2338390E-02 (-0.9835266E-04) number of electron 325.9999639 magnetization augmentation part 9.1448351 magnetization Broyden mixing: rms(total) = 0.67648E-02 rms(broyden)= 0.67607E-02 rms(prec ) = 0.91752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 2.9560 2.3510 1.9514 0.9234 0.9234 0.8558 0.8558 0.8133 0.3959 0.5439 0.5439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36761.81539282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34471698 PAW double counting = 34911.62348816 -34242.04690338 entropy T*S EENTRO = -0.01906819 eigenvalues EBANDS = -2571.43596437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38180135 eV energy without entropy = -444.36273316 energy(sigma->0) = -444.37544529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2646117E-02 (-0.6581042E-04) number of electron 325.9999639 magnetization augmentation part 9.1400249 magnetization Broyden mixing: rms(total) = 0.91500E-02 rms(broyden)= 0.90986E-02 rms(prec ) = 0.10425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 3.0080 2.5110 1.9400 1.1066 0.9239 0.9239 0.9392 0.8179 0.8179 0.3959 0.5466 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36762.63003703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37549970 PAW double counting = 34911.12987319 -34241.55753262 entropy T*S EENTRO = -0.01954552 eigenvalues EBANDS = -2570.65002746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38444747 eV energy without entropy = -444.36490196 energy(sigma->0) = -444.37793230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1602966E-02 (-0.2113980E-04) number of electron 325.9999639 magnetization augmentation part 9.1439143 magnetization Broyden mixing: rms(total) = 0.27726E-02 rms(broyden)= 0.27296E-02 rms(prec ) = 0.41485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 3.2548 2.5065 2.5065 1.2915 1.2915 0.9338 0.9338 0.3959 0.5461 0.5461 0.8328 0.8328 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36762.89979601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37006206 PAW double counting = 34904.70833193 -34235.13388862 entropy T*S EENTRO = -0.01914881 eigenvalues EBANDS = -2570.37893325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38605044 eV energy without entropy = -444.36690162 energy(sigma->0) = -444.37966750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2383973E-02 (-0.3674459E-04) number of electron 325.9999639 magnetization augmentation part 9.1446995 magnetization Broyden mixing: rms(total) = 0.22402E-02 rms(broyden)= 0.22357E-02 rms(prec ) = 0.28990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2571 3.4256 2.5081 2.5081 1.2964 0.3959 0.5462 0.5462 0.9337 0.9337 0.8418 0.8418 0.9801 0.9801 0.8617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.43956492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37934724 PAW double counting = 34911.68389642 -34242.11194972 entropy T*S EENTRO = -0.01912970 eigenvalues EBANDS = -2569.84835599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38843441 eV energy without entropy = -444.36930471 energy(sigma->0) = -444.38205784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5282963E-03 (-0.6046966E-05) number of electron 325.9999639 magnetization augmentation part 9.1443823 magnetization Broyden mixing: rms(total) = 0.15228E-02 rms(broyden)= 0.15204E-02 rms(prec ) = 0.19962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 3.8148 2.6880 2.4422 1.5447 1.3656 1.3656 0.3959 0.5461 0.5461 0.8663 0.8663 0.8941 0.8941 0.8583 0.8583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.54309112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37892546 PAW double counting = 34912.28253229 -34242.71010859 entropy T*S EENTRO = -0.01918926 eigenvalues EBANDS = -2569.74535377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38896271 eV energy without entropy = -444.36977345 energy(sigma->0) = -444.38256629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.8089276E-03 (-0.1735150E-04) number of electron 325.9999639 magnetization augmentation part 9.1445665 magnetization Broyden mixing: rms(total) = 0.20900E-02 rms(broyden)= 0.20887E-02 rms(prec ) = 0.22972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 4.9560 2.8119 2.5457 1.7695 0.3959 0.9541 0.9541 0.5461 0.5461 1.1302 1.1302 0.8334 0.8334 0.9572 0.9572 0.7735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.75343811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37898881 PAW double counting = 34914.70058344 -34245.12615162 entropy T*S EENTRO = -0.01916273 eigenvalues EBANDS = -2569.53791370 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38977164 eV energy without entropy = -444.37060890 energy(sigma->0) = -444.38338406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1883331E-03 (-0.2858335E-05) number of electron 325.9999639 magnetization augmentation part 9.1442499 magnetization Broyden mixing: rms(total) = 0.12310E-02 rms(broyden)= 0.12283E-02 rms(prec ) = 0.13315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 5.8906 2.7090 2.7090 1.9730 1.1140 1.1140 1.2843 1.2843 0.3959 0.5461 0.5461 0.8679 0.8679 0.8770 0.8770 0.7669 0.7669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.84269784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38074622 PAW double counting = 34915.26873072 -34245.69539844 entropy T*S EENTRO = -0.01920980 eigenvalues EBANDS = -2569.44945310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38995997 eV energy without entropy = -444.37075017 energy(sigma->0) = -444.38355670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1053958E-03 (-0.5214110E-05) number of electron 325.9999639 magnetization augmentation part 9.1442450 magnetization Broyden mixing: rms(total) = 0.86023E-03 rms(broyden)= 0.85868E-03 rms(prec ) = 0.92772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 6.6380 2.9364 2.3331 2.3331 0.9667 0.9667 1.2577 1.2577 0.3959 0.5461 0.5461 0.8534 0.8534 0.9290 0.9290 0.9998 0.9998 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.87946662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38045214 PAW double counting = 34914.90628705 -34245.33359298 entropy T*S EENTRO = -0.01921999 eigenvalues EBANDS = -2569.41184724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39006536 eV energy without entropy = -444.37084538 energy(sigma->0) = -444.38365870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.5454641E-04 (-0.6770491E-06) number of electron 325.9999639 magnetization augmentation part 9.1440230 magnetization Broyden mixing: rms(total) = 0.42888E-03 rms(broyden)= 0.42309E-03 rms(prec ) = 0.49247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 6.7920 2.9763 2.4049 2.4049 1.5576 1.5576 0.9921 0.9921 1.2004 0.3959 0.5461 0.5461 0.8610 0.8610 0.9140 0.9140 0.8359 0.8359 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.87873950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37912718 PAW double counting = 34914.48627280 -34244.91311561 entropy T*S EENTRO = -0.01925474 eigenvalues EBANDS = -2569.41173232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39011991 eV energy without entropy = -444.37086517 energy(sigma->0) = -444.38370166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.5461931E-04 (-0.1005202E-05) number of electron 325.9999639 magnetization augmentation part 9.1442614 magnetization Broyden mixing: rms(total) = 0.40056E-03 rms(broyden)= 0.39882E-03 rms(prec ) = 0.43377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 6.9698 3.1454 2.3738 2.3738 1.8664 0.9326 0.9326 1.2413 1.2413 0.3959 0.5461 0.5461 1.0377 1.0377 0.9334 0.9334 0.8527 0.8527 0.8136 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.89682971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37866124 PAW double counting = 34914.16544692 -34244.59198273 entropy T*S EENTRO = -0.01923072 eigenvalues EBANDS = -2569.39356179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39017453 eV energy without entropy = -444.37094381 energy(sigma->0) = -444.38376429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2310996E-04 (-0.1553553E-06) number of electron 325.9999639 magnetization augmentation part 9.1441911 magnetization Broyden mixing: rms(total) = 0.29640E-03 rms(broyden)= 0.29610E-03 rms(prec ) = 0.32122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 7.3094 3.4406 2.7044 2.3053 2.3053 1.5281 1.5281 0.9621 0.9621 0.3959 1.0958 1.0958 0.5461 0.5461 0.9140 0.9140 0.8581 0.8581 0.7971 0.7878 0.7878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.91316039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37908010 PAW double counting = 34914.58633941 -34245.01314468 entropy T*S EENTRO = -0.01923969 eigenvalues EBANDS = -2569.37739466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39019764 eV energy without entropy = -444.37095795 energy(sigma->0) = -444.38378441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2157220E-04 (-0.3606989E-06) number of electron 325.9999639 magnetization augmentation part 9.1441740 magnetization Broyden mixing: rms(total) = 0.17414E-03 rms(broyden)= 0.17369E-03 rms(prec ) = 0.18623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 7.3426 3.6769 2.7725 2.2595 2.2595 0.9539 0.9539 1.3484 1.3484 1.1120 1.1120 0.3959 0.5461 0.5461 0.8894 0.8894 0.8428 0.8428 0.8752 0.7892 0.8507 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.93036082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37945553 PAW double counting = 34914.59878009 -34245.02598834 entropy T*S EENTRO = -0.01923587 eigenvalues EBANDS = -2569.36019208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39021921 eV energy without entropy = -444.37098334 energy(sigma->0) = -444.38380726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3182966E-05 (-0.1098544E-06) number of electron 325.9999639 magnetization augmentation part 9.1441740 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.08544806 -Hartree energ DENC = -36763.92564544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37913623 PAW double counting = 34914.41228838 -34244.83933317 entropy T*S EENTRO = -0.01923957 eigenvalues EBANDS = -2569.36475109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39022240 eV energy without entropy = -444.37098282 energy(sigma->0) = -444.38380920 -------------------------------------------------------------------------------------------------------- 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 -89.5965 2 -89.6372 3 -89.5950 4 -89.6067 5 -89.7280 6 -89.7435 7 -89.4638 8 -89.9403 9 -89.4644 10 -89.9337 11 -90.5284 12 -89.5682 13 -89.6108 14 -89.5751 15 -89.6524 16 -89.7268 17 -89.7325 18 -89.5790 19 -89.9323 20 -89.5897 21 -89.9414 22 -89.5920 23 -89.6443 24 -89.5947 25 -89.6092 26 -89.8681 27 -89.7180 28 -89.4421 29 -89.9413 30 -89.4614 31 -89.9318 32 -89.5719 33 -89.6106 34 -89.5719 35 -89.6492 36 -89.6742 37 -89.8435 38 -89.6011 39 -89.9288 40 -89.6081 41 -89.9383 42 -90.4791 43 -76.5675 44 -76.5947 45 -76.7334 46 -76.7392 47 -76.5186 48 -76.3543 49 -76.7365 50 -76.7361 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13.60552 3.33634 0.023974 0.006378 0.024297 6.51857 11.61357 0.70116 -0.013165 -0.023022 -0.000137 6.47384 5.80339 4.79089 -0.001329 -0.000187 0.001282 0.76077 11.60846 2.09159 0.009792 -0.032087 0.011259 0.72592 5.78487 3.40497 0.000092 0.007148 -0.004206 2.58007 16.61576 5.69654 -0.029809 0.030899 -0.111329 6.50284 7.78978 6.11800 0.003592 0.005500 -0.003418 6.50820 9.71498 10.17653 0.002930 -0.023099 -0.004703 0.75652 7.79952 7.51584 -0.001567 -0.007226 -0.004933 0.76049 9.77728 8.80168 0.001640 -0.021779 0.003873 6.52113 13.60800 10.28427 0.007384 -0.007164 0.012452 0.77280 13.70730 8.92564 -0.008817 -0.058785 0.031485 6.51437 11.75162 6.10064 -0.007097 -0.009103 -0.000809 6.47391 5.78359 10.21508 0.002091 0.009263 0.002954 0.75734 11.77207 7.51303 -0.004354 0.003141 0.013093 0.72750 5.80498 8.83187 -0.000592 0.002170 -0.002217 2.66741 7.77281 0.68535 0.005785 0.003541 0.002595 2.67057 9.75287 4.81755 0.005687 -0.026029 -0.026227 4.58396 7.77326 2.09161 0.003735 0.011899 0.005112 4.58801 9.70694 3.44413 0.013648 -0.006440 -0.004618 2.71719 13.64097 4.68501 -0.001752 0.046585 0.048437 4.64769 13.61382 3.33613 -0.027724 0.019989 0.018576 2.67908 11.59991 0.72214 0.010682 -0.008803 -0.010769 2.64218 5.80118 4.79009 0.004373 -0.001090 0.000293 4.60767 11.61289 2.08718 -0.007415 -0.000597 0.022842 4.55769 5.78576 3.40462 0.003461 0.006487 -0.006521 2.67065 7.78895 6.11475 -0.000299 -0.019261 0.008413 2.67398 9.71217 10.17986 -0.003634 -0.011922 0.004432 4.58586 7.79309 7.51440 0.003803 -0.013699 -0.005345 4.59074 9.76338 8.80435 -0.001387 -0.014830 0.012702 2.67143 13.58606 10.30955 0.022729 0.002752 0.003418 4.58215 13.63314 8.94813 -0.000715 0.050089 -0.032824 2.67245 11.73457 6.10883 0.008010 0.010160 -0.007745 2.64238 5.78251 10.21618 -0.001684 0.002361 0.004630 4.59448 11.74185 7.50131 0.009540 0.002297 0.018061 4.55773 5.80290 8.83163 0.001040 -0.005772 0.000676 4.59313 16.65654 8.05417 0.056313 -0.061954 0.130055 2.72775 14.99727 5.63565 0.063609 0.006131 -0.041357 0.85301 14.93519 2.30255 -0.005349 -0.016206 0.005815 2.55926 4.50307 5.86622 0.000259 -0.000029 0.006091 0.64161 4.47605 2.34125 0.003336 0.003149 -0.000962 2.77380 14.91097 0.50486 0.009383 -0.010452 0.007032 0.92192 15.14108 8.11162 -0.054241 0.047823 -0.009164 2.55824 4.47586 0.44476 0.001794 -0.002729 0.002338 0.64384 4.51464 7.74613 0.001289 0.002652 -0.001844 6.49947 15.05952 5.66211 0.077678 0.136904 0.014230 4.70456 14.93391 2.29267 0.004430 -0.026898 0.013935 6.38974 4.50676 5.86880 0.002937 0.000092 0.003490 4.47452 4.47684 2.34092 0.003027 0.001826 0.000243 6.60213 14.93588 0.48115 0.011319 -0.008703 -0.011247 4.55034 15.02869 8.06522 -0.047907 0.085398 -0.013085 6.39036 4.47713 0.44415 0.002668 0.004308 -0.000213 4.47449 4.51156 7.74757 0.001401 -0.004974 -0.003208 0.08909 15.02383 1.64788 -0.011278 0.020966 -0.004778 7.15031 4.42447 6.52118 0.001241 -0.000921 -0.000158 1.39994 4.38890 1.68857 0.000549 0.000893 0.002622 2.00808 15.03096 1.15120 -0.005693 -0.002111 0.000213 0.16339 15.74833 8.00535 -0.032021 -0.003586 0.007749 7.14841 4.39104 1.09750 -0.001102 0.000408 -0.002345 1.40493 4.42819 7.09484 0.000888 0.001352 0.002422 7.21128 15.73675 5.61963 -0.109387 -0.082167 -0.006441 3.92956 15.02810 1.65035 0.000790 0.009519 0.002829 3.31927 4.41938 6.51880 0.001717 0.002256 0.000465 5.23263 4.39082 1.68784 -0.000803 -0.000526 0.002457 5.83716 15.03737 1.13538 -0.009288 0.007638 0.000798 3.31640 4.38986 1.09784 0.000752 -0.000059 -0.001030 5.23548 4.42756 7.09580 0.000974 -0.000609 0.001303 3.46669 18.33416 6.95626 -0.017218 -0.025488 -0.006416 3.51643 17.29173 6.92250 -0.012939 -0.000725 0.010602 6.13405 17.06379 7.80608 -0.002855 -0.012820 -0.015852 2.88385 17.23653 4.25636 0.095587 -0.060567 0.031606 4.29720 17.22650 9.52051 -0.012599 -0.062929 -0.086857 1.00081 16.92808 5.87064 -0.063227 0.015058 0.021641 3.38756 20.06384 7.07407 0.025608 0.038306 -0.035800 4.40505 19.84693 5.81074 0.021631 0.148245 -0.022518 ----------------------------------------------------------------------------------- total drift: 0.035291 0.028118 -0.017478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3902223951 eV energy without entropy= -444.3709828224 energy(sigma->0) = -444.38380920 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.927 0.165 1.796 6 0.709 0.930 0.151 1.790 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.725 0.942 0.060 1.728 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.484 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.706 16 0.709 0.930 0.151 1.791 17 0.705 0.926 0.164 1.794 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.924 0.057 1.705 25 0.723 0.930 0.062 1.715 26 0.705 0.918 0.164 1.786 27 0.709 0.927 0.151 1.788 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.770 30 0.725 0.939 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.925 0.061 1.709 36 0.709 0.933 0.152 1.795 37 0.704 0.921 0.167 1.792 38 0.724 0.923 0.056 1.704 39 0.706 0.918 0.148 1.772 40 0.724 0.922 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.484 2.066 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.941 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 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.148 74 0.960 2.265 0.008 3.233 75 1.472 3.753 0.005 5.230 76 1.474 3.750 0.006 5.230 77 1.474 3.749 0.006 5.229 78 1.471 3.757 0.005 5.233 79 1.503 3.557 0.004 5.064 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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): 762.774 User time (sec): 760.974 System time (sec): 1.800 Elapsed time (sec): 763.162 Maximum memory used (kb): 1592240. Average memory used (kb): N/A Minor page faults: 172373 Major page faults: 0 Voluntary context switches: 9298