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 12:33:44 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 2.35 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 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.844 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 2.36 28 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.341 0.658 0.524- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.098 0.541 0.823- 48 1.64 16 2.35 36 2.37 20 2.41 18 0.850 0.464 0.562- 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 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41 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 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.39 27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 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 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.37 37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 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 0.603 0.659 0.742- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.361 0.594 0.519- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 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 0.119 0.597 0.748- 63 1.00 17 1.64 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.521- 66 0.98 5 1.65 52 0.614 0.589 0.210- 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 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.595 0.742- 42 1.63 37 1.64 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 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.025 0.623 0.735- 48 1.00 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 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 0.593 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 0.456 0.725 0.640- 74 1.04 74 0.466 0.684 0.635- 73 1.04 11 1.68 42 1.69 75 0.805 0.673 0.721- 42 1.61 76 0.378 0.680 0.388- 11 1.60 77 0.559 0.681 0.876- 42 1.60 78 0.136 0.670 0.546- 11 1.62 79 0.430 0.793 0.663- 80 1.68 80 0.571 0.779 0.549- 79 1.68 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) 0.848066880 0.306868190 0.063186510 0.848406690 0.385072740 0.444720160 0.097933770 0.306839210 0.193115060 0.098235050 0.383029010 0.317934040 0.854864200 0.541083720 0.435549590 0.103329460 0.537197040 0.307935470 0.848784720 0.458125820 0.065320550 0.844469860 0.229054000 0.442056410 0.099149530 0.458204530 0.192952410 0.094459390 0.228375450 0.314144200 0.341131750 0.657653700 0.523741830 0.848187570 0.307485540 0.564336610 0.849140160 0.383328720 0.939043380 0.098167650 0.307748300 0.693523650 0.099198170 0.385737970 0.812061250 0.848745910 0.536793310 0.949359570 0.098146360 0.541149170 0.823102470 0.849924490 0.463934000 0.562363270 0.844515990 0.228298010 0.942731660 0.098941320 0.464228910 0.692660010 0.094525320 0.229142210 0.814952300 0.347918930 0.306840750 0.063241430 0.348689670 0.384754570 0.444280870 0.597994450 0.306826480 0.192936990 0.598820540 0.383008840 0.317692650 0.354679060 0.539685600 0.433945910 0.605663160 0.537624390 0.307957480 0.349740360 0.458049960 0.066079000 0.344554680 0.228898990 0.441976560 0.599967770 0.458456100 0.193762390 0.594518940 0.228359040 0.313974610 0.348038010 0.307281470 0.564344000 0.348950730 0.383338310 0.939344090 0.598135720 0.307617190 0.693372760 0.599046670 0.385476310 0.812363790 0.348617700 0.536577440 0.950382350 0.597272260 0.539888840 0.823359650 0.349558240 0.463266070 0.563221380 0.344388900 0.228276270 0.942817690 0.599912440 0.463903920 0.692484690 0.594450160 0.229068340 0.815014760 0.602823350 0.658903090 0.741627870 0.360755980 0.593692810 0.519255430 0.111661540 0.589524140 0.212206930 0.333579820 0.177702920 0.541400680 0.083370400 0.176713870 0.216003930 0.361243190 0.588673610 0.046220590 0.118925150 0.596759830 0.747623190 0.333416300 0.176673130 0.041111800 0.083620040 0.178205280 0.714793820 0.847185410 0.595189160 0.520958470 0.613982670 0.589212950 0.210339920 0.833513370 0.177929490 0.541672000 0.583613490 0.176683730 0.215877420 0.862182300 0.589233460 0.044365990 0.591787280 0.594760620 0.742419450 0.833621010 0.176718010 0.041084390 0.583502820 0.178119640 0.714902100 0.011992790 0.593289840 0.151951000 0.932782600 0.174647240 0.601847550 0.182398200 0.173220340 0.155871580 0.261631000 0.593320190 0.106133250 0.024970000 0.623455820 0.734797260 0.932524640 0.173304830 0.101374500 0.182982750 0.174782750 0.654762140 0.942324660 0.621000610 0.520972280 0.512980510 0.593292060 0.151115370 0.432724400 0.174405730 0.601642080 0.682541120 0.173219410 0.155636430 0.762399130 0.593333520 0.104614990 0.432447140 0.173207700 0.101261050 0.682847620 0.174786000 0.654809610 0.456457220 0.725068890 0.639847890 0.465792090 0.684045270 0.635138280 0.805265450 0.673392410 0.721331090 0.377910110 0.679781280 0.388205010 0.558731910 0.680926780 0.876060450 0.135523680 0.669506260 0.545731090 0.429665660 0.792658470 0.662849320 0.571123230 0.778544730 0.549091650 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) 0.84806688 0.30686819 0.06318651 0.84840669 0.38507274 0.44472016 0.09793377 0.30683921 0.19311506 0.09823505 0.38302901 0.31793404 0.85486420 0.54108372 0.43554959 0.10332946 0.53719704 0.30793547 0.84878472 0.45812582 0.06532055 0.84446986 0.22905400 0.44205641 0.09914953 0.45820453 0.19295241 0.09445939 0.22837545 0.31414420 0.34113175 0.65765370 0.52374183 0.84818757 0.30748554 0.56433661 0.84914016 0.38332872 0.93904338 0.09816765 0.30774830 0.69352365 0.09919817 0.38573797 0.81206125 0.84874591 0.53679331 0.94935957 0.09814636 0.54114917 0.82310247 0.84992449 0.46393400 0.56236327 0.84451599 0.22829801 0.94273166 0.09894132 0.46422891 0.69266001 0.09452532 0.22914221 0.81495230 0.34791893 0.30684075 0.06324143 0.34868967 0.38475457 0.44428087 0.59799445 0.30682648 0.19293699 0.59882054 0.38300884 0.31769265 0.35467906 0.53968560 0.43394591 0.60566316 0.53762439 0.30795748 0.34974036 0.45804996 0.06607900 0.34455468 0.22889899 0.44197656 0.59996777 0.45845610 0.19376239 0.59451894 0.22835904 0.31397461 0.34803801 0.30728147 0.56434400 0.34895073 0.38333831 0.93934409 0.59813572 0.30761719 0.69337276 0.59904667 0.38547631 0.81236379 0.34861770 0.53657744 0.95038235 0.59727226 0.53988884 0.82335965 0.34955824 0.46326607 0.56322138 0.34438890 0.22827627 0.94281769 0.59991244 0.46390392 0.69248469 0.59445016 0.22906834 0.81501476 0.60282335 0.65890309 0.74162787 0.36075598 0.59369281 0.51925543 0.11166154 0.58952414 0.21220693 0.33357982 0.17770292 0.54140068 0.08337040 0.17671387 0.21600393 0.36124319 0.58867361 0.04622059 0.11892515 0.59675983 0.74762319 0.33341630 0.17667313 0.04111180 0.08362004 0.17820528 0.71479382 0.84718541 0.59518916 0.52095847 0.61398267 0.58921295 0.21033992 0.83351337 0.17792949 0.54167200 0.58361349 0.17668373 0.21587742 0.86218230 0.58923346 0.04436599 0.59178728 0.59476062 0.74241945 0.83362101 0.17671801 0.04108439 0.58350282 0.17811964 0.71490210 0.01199279 0.59328984 0.15195100 0.93278260 0.17464724 0.60184755 0.18239820 0.17322034 0.15587158 0.26163100 0.59332019 0.10613325 0.02497000 0.62345582 0.73479726 0.93252464 0.17330483 0.10137450 0.18298275 0.17478275 0.65476214 0.94232466 0.62100061 0.52097228 0.51298051 0.59329206 0.15111537 0.43272440 0.17440573 0.60164208 0.68254112 0.17321941 0.15563643 0.76239913 0.59333352 0.10461499 0.43244714 0.17320770 0.10126105 0.68284762 0.17478600 0.65480961 0.45645722 0.72506889 0.63984789 0.46579209 0.68404527 0.63513828 0.80526545 0.67339241 0.72133109 0.37791011 0.67978128 0.38820501 0.55873191 0.68092678 0.87606045 0.13552368 0.66950626 0.54573109 0.42966566 0.79265847 0.66284932 0.57112323 0.77854473 0.54909165 position of ions in cartesian coordinates (Angst): 6.49882131 7.77180515 0.68476864 6.50142531 9.75242923 4.81954800 0.75047627 7.77107120 2.09283812 0.75278501 9.70066931 3.44553385 6.55090985 13.70359451 4.72016415 0.79182398 13.60515967 3.33717675 6.50432219 11.60258614 0.70789578 6.47125698 5.80106741 4.79068025 0.75979276 11.60457957 2.09107543 0.72385175 5.78388232 3.40446237 2.61412671 16.65586914 5.67592638 6.49974617 7.78744028 6.11586257 6.50704596 9.70825983 10.17665726 0.75226852 7.79409500 7.51589611 0.76016550 9.76927698 8.80051890 6.50402478 13.59493473 10.28845649 0.75210537 13.70525211 8.92017547 6.51305636 11.74968527 6.09447697 6.47161048 5.78192106 10.21662811 0.75819723 11.75715422 7.50653662 0.72435698 5.80330144 8.83184996 2.66613755 7.77111020 0.68536382 2.67204381 9.74437119 4.81478730 4.58249127 7.77074880 2.09090832 4.58882168 9.70015848 3.44291785 2.71794110 13.66818544 4.70278465 4.64125736 13.61598283 3.33741528 2.68009535 11.60066490 0.71611530 2.64035697 5.79714160 4.78981489 4.59761302 11.61095088 2.09985340 4.55585809 5.78346672 3.40262448 2.66705007 7.78227197 6.11594266 2.67404434 9.70850271 10.17991613 4.58357384 7.79077448 7.51426088 4.59055454 9.76265012 8.80379761 2.67149230 13.58946756 10.29954063 4.57695706 13.67333274 8.92296260 2.67869975 11.73276914 6.10377653 2.63908658 5.78137047 10.21756044 4.59718902 11.74892346 7.50463663 4.55533102 5.80143059 8.83252686 4.61949561 16.68751144 8.03721405 2.76450915 15.03598284 5.62730610 0.85567355 14.93040627 2.29974167 2.55625552 4.50053969 5.86729993 0.63887571 4.47549081 2.34089075 2.76824269 14.90886558 0.50090455 0.91133532 15.11365881 8.10218689 2.55500245 4.47445903 0.44553927 0.64078873 4.51326256 7.74640647 6.49206652 15.07387970 5.64576239 4.70501060 14.92252501 2.27950840 6.38729631 4.50627785 5.87024030 4.47228854 4.47472748 2.33951973 6.60698918 14.92304445 0.48080577 4.53492511 15.06302641 8.04579261 6.38812116 4.47559566 0.44524222 4.47144046 4.51109363 7.74757993 0.09190195 15.02577715 1.64673249 7.14800634 4.42315093 6.52237838 1.39773565 4.38701297 1.68922084 2.00490452 15.02654580 1.15019362 0.19134761 15.78976679 7.96318895 7.14602957 4.38915279 1.09862181 1.40221511 4.42658288 7.09582755 7.22112810 15.72758565 5.64591205 3.93102095 15.02583337 1.63767655 3.31601035 4.41703440 6.52015165 5.23038086 4.38698942 1.68667246 5.84234077 15.02688339 1.13373985 3.31388568 4.38669285 1.09739233 5.23272960 4.42666519 7.09634199 3.49787732 18.36323972 6.93419794 3.56941136 17.32426732 6.88315868 6.17082967 17.05447085 7.81725257 2.89596296 17.21627665 4.20707863 4.28161850 17.24528782 9.49409487 1.03853151 16.95604944 5.91422971 3.29257092 20.07502694 7.18347042 4.37657442 19.71757954 5.95064897 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 4216 (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) : 0.2089684E+04 (-0.1160785E+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 = 22053.97958076 -Hartree energ DENC = -36236.50817787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75950075 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01613812 eigenvalues EBANDS = -537.65064303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.68375162 eV energy without entropy = 2089.66761350 energy(sigma->0) = 2089.67837224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2231821E+04 (-0.2144628E+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 = 22053.97958076 -Hartree energ DENC = -36236.50817787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75950075 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00623952 eigenvalues EBANDS = -2769.46184835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.13735230 eV energy without entropy = -142.14359182 energy(sigma->0) = -142.13943214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3204830E+03 (-0.3158917E+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 = 22053.97958076 -Hartree energ DENC = -36236.50817787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75950075 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01845912 eigenvalues EBANDS = -3089.92014723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.62034982 eV energy without entropy = -462.60189070 energy(sigma->0) = -462.61419678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1338651E+02 (-0.1331674E+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 = 22053.97958076 -Hartree energ DENC = -36236.50817787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75950075 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03153839 eigenvalues EBANDS = -3103.29357575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.00685761 eV energy without entropy = -475.97531922 energy(sigma->0) = -475.99634481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.5374286E+00 (-0.5368830E+00) number of electron 325.9999786 magnetization augmentation part 12.3484522 magnetization Broyden mixing: rms(total) = 0.43411E+01 rms(broyden)= 0.43381E+01 rms(prec ) = 0.45449E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36236.50817787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75950075 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03133363 eigenvalues EBANDS = -3103.83120909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.54428620 eV energy without entropy = -476.51295257 energy(sigma->0) = -476.53384166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2098694E+02 (-0.1717178E+02) number of electron 325.9999838 magnetization augmentation part 7.8834435 magnetization Broyden mixing: rms(total) = 0.40765E+01 rms(broyden)= 0.40746E+01 rms(prec ) = 0.44741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5454 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36623.67784357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.02308460 PAW double counting = 19971.18254311 -19302.78074609 entropy T*S EENTRO = 0.01822664 eigenvalues EBANDS = -2716.18406432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -455.55734465 eV energy without entropy = -455.57557130 energy(sigma->0) = -455.56342020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.2732478E+01 (-0.4235439E+01) number of electron 325.9999812 magnetization augmentation part 9.6183383 magnetization Broyden mixing: rms(total) = 0.21927E+01 rms(broyden)= 0.21902E+01 rms(prec ) = 0.23339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7646 1.1638 0.3655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36663.29663501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43820129 PAW double counting = 23632.04213036 -22961.59848213 entropy T*S EENTRO = -0.02172743 eigenvalues EBANDS = -2674.24980911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.82486705 eV energy without entropy = -452.80313962 energy(sigma->0) = -452.81762457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6952051E+01 (-0.9821971E+00) number of electron 325.9999816 magnetization augmentation part 9.6686459 magnetization Broyden mixing: rms(total) = 0.13180E+01 rms(broyden)= 0.13179E+01 rms(prec ) = 0.14616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 0.4079 0.9443 2.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36709.88553548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30665619 PAW double counting = 29140.45924904 -28470.98883935 entropy T*S EENTRO = -0.01137469 eigenvalues EBANDS = -2624.61442642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87281573 eV energy without entropy = -445.86144104 energy(sigma->0) = -445.86902417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2314956E+01 (-0.3941319E+01) number of electron 325.9999856 magnetization augmentation part 8.2056286 magnetization Broyden mixing: rms(total) = 0.19810E+01 rms(broyden)= 0.19757E+01 rms(prec ) = 0.22132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9101 1.9194 0.9972 0.3620 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36733.95428805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87303915 PAW double counting = 34917.87368117 -34249.63314482 entropy T*S EENTRO = -0.07976075 eigenvalues EBANDS = -2608.12875365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.18777198 eV energy without entropy = -448.10801123 energy(sigma->0) = -448.16118506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2266252E+01 (-0.1845878E+01) number of electron 325.9999854 magnetization augmentation part 8.8547894 magnetization Broyden mixing: rms(total) = 0.10226E+01 rms(broyden)= 0.10189E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7677 1.9366 0.9860 0.3786 0.2686 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36740.54059422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10465782 PAW double counting = 34703.31739887 -34034.53471993 entropy T*S EENTRO = 0.00343260 eigenvalues EBANDS = -2599.13315052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92152041 eV energy without entropy = -445.92495302 energy(sigma->0) = -445.92266462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1352864E+00 (-0.2812586E-01) number of electron 325.9999853 magnetization augmentation part 8.8974628 magnetization Broyden mixing: rms(total) = 0.97480E+00 rms(broyden)= 0.97466E+00 rms(prec ) = 0.10195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 1.9229 0.7158 0.7158 0.9124 0.4053 0.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36740.03918123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.26066995 PAW double counting = 34735.47611893 -34066.66115413 entropy T*S EENTRO = 0.00438029 eigenvalues EBANDS = -2599.68852278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78623400 eV energy without entropy = -445.79061429 energy(sigma->0) = -445.78769410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2257825E+00 (-0.1671916E-01) number of electron 325.9999855 magnetization augmentation part 8.8623802 magnetization Broyden mixing: rms(total) = 0.83671E+00 rms(broyden)= 0.83669E+00 rms(prec ) = 0.87919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 2.1223 2.1223 1.1494 1.1494 0.4776 0.4776 0.4774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36744.08396293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78711756 PAW double counting = 34491.88842729 -33823.12160998 entropy T*S EENTRO = 0.02341714 eigenvalues EBANDS = -2595.91529552 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56045147 eV energy without entropy = -445.58386861 energy(sigma->0) = -445.56825718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6522134E+00 (-0.4085520E+00) number of electron 325.9999863 magnetization augmentation part 8.2705443 magnetization Broyden mixing: rms(total) = 0.17404E+01 rms(broyden)= 0.17349E+01 rms(prec ) = 0.19545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 2.5046 2.5046 0.9821 0.9821 0.4949 0.4949 0.4624 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36737.39719159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34853153 PAW double counting = 33971.79116423 -33302.84146676 entropy T*S EENTRO = -0.01138357 eigenvalues EBANDS = -2604.96377369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21266488 eV energy without entropy = -446.20128131 energy(sigma->0) = -446.20887036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1050912E+01 (-0.7288562E+00) number of electron 325.9999855 magnetization augmentation part 8.8159500 magnetization Broyden mixing: rms(total) = 0.58553E+00 rms(broyden)= 0.57420E+00 rms(prec ) = 0.62445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9994 2.2833 2.2833 0.8640 0.8640 0.9446 0.5880 0.4807 0.4807 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36738.99742803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.51330552 PAW double counting = 33832.19477312 -33163.06350339 entropy T*S EENTRO = 0.05210893 eigenvalues EBANDS = -2602.72246433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16175321 eV energy without entropy = -445.21386215 energy(sigma->0) = -445.17912286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3443784E+00 (-0.1185315E-01) number of electron 325.9999855 magnetization augmentation part 8.8690852 magnetization Broyden mixing: rms(total) = 0.42462E+00 rms(broyden)= 0.42413E+00 rms(prec ) = 0.47893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 2.2134 2.2134 0.9043 0.9043 1.0460 0.7448 0.4490 0.4578 0.4578 0.2222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36739.10263885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69020399 PAW double counting = 34104.23776443 -33434.88476973 entropy T*S EENTRO = 0.00949979 eigenvalues EBANDS = -2601.62888943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.81737484 eV energy without entropy = -444.82687463 energy(sigma->0) = -444.82054143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1273551E+00 (-0.1094885E-01) number of electron 325.9999855 magnetization augmentation part 8.9169723 magnetization Broyden mixing: rms(total) = 0.39016E+00 rms(broyden)= 0.39014E+00 rms(prec ) = 0.44691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 2.5446 1.3634 1.3634 0.6835 0.6835 0.8778 0.8778 0.5322 0.4999 0.4999 0.2156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36740.33234910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56004333 PAW double counting = 34137.51885054 -33468.12052477 entropy T*S EENTRO = 0.01603311 eigenvalues EBANDS = -2600.19352778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69001970 eV energy without entropy = -444.70605282 energy(sigma->0) = -444.69536407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5280366E-01 (-0.1223013E-02) number of electron 325.9999855 magnetization augmentation part 8.9059494 magnetization Broyden mixing: rms(total) = 0.38144E+00 rms(broyden)= 0.38144E+00 rms(prec ) = 0.43872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 2.6546 1.5915 1.5915 1.3538 1.3538 1.0762 0.8627 0.8627 0.4897 0.4897 0.4889 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36746.46874312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76761806 PAW double counting = 34510.67504667 -33841.35402933 entropy T*S EENTRO = 0.01830287 eigenvalues EBANDS = -2594.13686616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.63721604 eV energy without entropy = -444.65551890 energy(sigma->0) = -444.64331699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.1111760E+00 (-0.3125192E+00) number of electron 325.9999825 magnetization augmentation part 9.3962977 magnetization Broyden mixing: rms(total) = 0.89648E+00 rms(broyden)= 0.88846E+00 rms(prec ) = 0.96091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 2.5154 1.5620 1.5620 1.3157 1.0927 1.0927 0.7517 0.7517 0.4966 0.4966 0.5220 0.2168 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36773.11652428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13126557 PAW double counting = 35485.46911680 -34816.27919497 entropy T*S EENTRO = -0.06217666 eigenvalues EBANDS = -2567.52998148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52604004 eV energy without entropy = -444.46386339 energy(sigma->0) = -444.50531449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3368028E+00 (-0.7665778E-01) number of electron 325.9999841 magnetization augmentation part 9.1473625 magnetization Broyden mixing: rms(total) = 0.26548E+00 rms(broyden)= 0.26192E+00 rms(prec ) = 0.27230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 2.4959 1.6549 1.6549 1.3829 1.0403 1.0403 0.6832 0.6832 0.4998 0.4998 0.5052 0.2168 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36766.06969104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88699989 PAW double counting = 35285.65912922 -34616.35007879 entropy T*S EENTRO = -0.04054816 eigenvalues EBANDS = -2574.13650336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18923727 eV energy without entropy = -444.14868911 energy(sigma->0) = -444.17572122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7840047E-01 (-0.1861903E-02) number of electron 325.9999841 magnetization augmentation part 9.1693313 magnetization Broyden mixing: rms(total) = 0.26400E+00 rms(broyden)= 0.26394E+00 rms(prec ) = 0.27638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 2.4693 1.7105 1.7105 1.3742 0.9900 0.9900 0.6191 0.6191 0.7747 0.7747 0.4966 0.4966 0.5087 0.2168 0.3138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.34233830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75582081 PAW double counting = 35226.46861244 -34557.12751481 entropy T*S EENTRO = -0.04503045 eigenvalues EBANDS = -2574.83864241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26763775 eV energy without entropy = -444.22260729 energy(sigma->0) = -444.25262760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2311339E-01 (-0.7802975E-03) number of electron 325.9999837 magnetization augmentation part 9.2385630 magnetization Broyden mixing: rms(total) = 0.35429E+00 rms(broyden)= 0.35408E+00 rms(prec ) = 0.38063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0172 2.4958 1.9207 1.9207 1.0913 1.0913 1.2951 1.1983 1.1983 0.7642 0.7642 0.5028 0.5028 0.2168 0.4241 0.4241 0.4646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36764.98132036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63348017 PAW double counting = 35165.68725270 -34496.29057231 entropy T*S EENTRO = -0.06036347 eigenvalues EBANDS = -2575.14068283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29075114 eV energy without entropy = -444.23038766 energy(sigma->0) = -444.27062998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2979259E-01 (-0.4496297E-02) number of electron 325.9999842 magnetization augmentation part 9.1908433 magnetization Broyden mixing: rms(total) = 0.10461E+00 rms(broyden)= 0.10308E+00 rms(prec ) = 0.11377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 2.5354 1.8846 1.8846 1.1024 1.1024 1.4339 1.3362 1.3362 0.8037 0.8037 0.5180 0.5180 0.5498 0.4835 0.4835 0.2168 0.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36762.72389715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36013007 PAW double counting = 35079.99515965 -34410.47422494 entropy T*S EENTRO = -0.03585393 eigenvalues EBANDS = -2577.24372721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26095855 eV energy without entropy = -444.22510461 energy(sigma->0) = -444.24900723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1878444E-01 (-0.6274110E-03) number of electron 325.9999843 magnetization augmentation part 9.1808349 magnetization Broyden mixing: rms(total) = 0.70227E-01 rms(broyden)= 0.69863E-01 rms(prec ) = 0.76936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0289 2.5844 1.8908 1.8908 1.7716 1.0916 1.0916 1.2742 1.2742 0.8579 0.8579 0.6359 0.6359 0.5440 0.5440 0.4743 0.4743 0.2168 0.4099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36763.42601832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37283853 PAW double counting = 34996.36887952 -34326.83763754 entropy T*S EENTRO = -0.03077408 eigenvalues EBANDS = -2576.58848607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27974299 eV energy without entropy = -444.24896891 energy(sigma->0) = -444.26948496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5561031E-02 (-0.2324747E-03) number of electron 325.9999844 magnetization augmentation part 9.1607528 magnetization Broyden mixing: rms(total) = 0.18157E-01 rms(broyden)= 0.16548E-01 rms(prec ) = 0.17921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 2.5862 1.8824 1.8824 1.5825 1.5825 1.1057 1.1057 1.2294 0.9506 0.9506 0.7551 0.7551 0.5280 0.5280 0.5973 0.4769 0.4769 0.2168 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36762.75932225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32862616 PAW double counting = 34943.00442883 -34273.45013372 entropy T*S EENTRO = -0.02202129 eigenvalues EBANDS = -2577.24833671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28530402 eV energy without entropy = -444.26328273 energy(sigma->0) = -444.27796359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.4063037E-02 (-0.8871769E-04) number of electron 325.9999844 magnetization augmentation part 9.1687833 magnetization Broyden mixing: rms(total) = 0.35304E-01 rms(broyden)= 0.35281E-01 rms(prec ) = 0.38668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 2.5832 1.8877 1.8877 1.8621 1.8621 1.0989 1.0989 1.0830 1.0830 0.9033 0.7787 0.7787 0.7450 0.6241 0.5312 0.5312 0.4762 0.4762 0.2168 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36764.03776602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36833078 PAW double counting = 34975.06244609 -34305.52610481 entropy T*S EENTRO = -0.02552167 eigenvalues EBANDS = -2575.99220640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28936705 eV energy without entropy = -444.26384538 energy(sigma->0) = -444.28085983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3752284E-04 (-0.2767641E-04) number of electron 325.9999844 magnetization augmentation part 9.1692965 magnetization Broyden mixing: rms(total) = 0.33907E-01 rms(broyden)= 0.33906E-01 rms(prec ) = 0.37191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 2.6001 1.8945 1.8945 2.1965 2.1965 1.1026 1.1026 1.3253 1.3253 0.9418 0.9418 0.8393 0.8393 0.5300 0.5300 0.5845 0.5845 0.4771 0.4771 0.2168 0.4069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36764.08349579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36030784 PAW double counting = 34965.87069432 -34296.32902992 entropy T*S EENTRO = -0.02532101 eigenvalues EBANDS = -2575.94401499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28940458 eV energy without entropy = -444.26408357 energy(sigma->0) = -444.28096424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1534095E-02 (-0.6016691E-04) number of electron 325.9999845 magnetization augmentation part 9.1524328 magnetization Broyden mixing: rms(total) = 0.22742E-01 rms(broyden)= 0.22213E-01 rms(prec ) = 0.24026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1052 2.5841 2.5841 1.8963 1.8963 2.2211 1.0992 1.0992 1.1977 1.1977 1.1049 1.1049 0.7899 0.7899 0.7780 0.6662 0.6662 0.5307 0.5307 0.4765 0.4765 0.2168 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36763.59889504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32761027 PAW double counting = 34927.42732090 -34257.87006332 entropy T*S EENTRO = -0.01962675 eigenvalues EBANDS = -2576.41873970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29093867 eV energy without entropy = -444.27131193 energy(sigma->0) = -444.28439642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9177606E-03 (-0.3307380E-04) number of electron 325.9999845 magnetization augmentation part 9.1523591 magnetization Broyden mixing: rms(total) = 0.16657E-01 rms(broyden)= 0.16637E-01 rms(prec ) = 0.18305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 2.8725 2.8725 1.9010 1.9010 2.2163 1.0960 1.0960 1.3739 1.3739 1.0849 1.0849 0.8181 0.8181 0.8547 0.8547 0.6311 0.6311 0.5302 0.5302 0.4767 0.4767 0.2168 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36764.23781607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34573204 PAW double counting = 34926.32393234 -34256.77085459 entropy T*S EENTRO = -0.01976727 eigenvalues EBANDS = -2575.79453785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29185643 eV energy without entropy = -444.27208916 energy(sigma->0) = -444.28526734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1931444E-03 (-0.4571808E-04) number of electron 325.9999844 magnetization augmentation part 9.1534120 magnetization Broyden mixing: rms(total) = 0.49266E-02 rms(broyden)= 0.48288E-02 rms(prec ) = 0.53832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 2.9582 2.8094 1.9036 1.9036 2.0337 2.0337 1.0954 1.0954 1.1129 1.1129 0.9570 0.9570 0.9561 0.8410 0.8410 0.7988 0.6397 0.6397 0.5307 0.5307 0.4766 0.4766 0.2168 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.15471625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37482241 PAW double counting = 34941.97624195 -34272.43239716 entropy T*S EENTRO = -0.02063858 eigenvalues EBANDS = -2574.89681693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29204958 eV energy without entropy = -444.27141100 energy(sigma->0) = -444.28517005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2249867E-03 (-0.6693147E-05) number of electron 325.9999844 magnetization augmentation part 9.1540351 magnetization Broyden mixing: rms(total) = 0.32334E-02 rms(broyden)= 0.32165E-02 rms(prec ) = 0.36150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 3.5440 2.5724 2.4093 2.4093 1.9094 1.9094 1.0961 1.0961 1.3317 1.3317 0.9566 0.9566 0.9957 0.8495 0.8495 0.8195 0.8195 0.6337 0.6337 0.5305 0.5305 0.4766 0.4766 0.2168 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.25296695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37347835 PAW double counting = 34940.49456724 -34270.94843919 entropy T*S EENTRO = -0.02077521 eigenvalues EBANDS = -2574.79959377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29227456 eV energy without entropy = -444.27149935 energy(sigma->0) = -444.28534949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2162062E-03 (-0.5777922E-05) number of electron 325.9999844 magnetization augmentation part 9.1540680 magnetization Broyden mixing: rms(total) = 0.20728E-02 rms(broyden)= 0.20304E-02 rms(prec ) = 0.21381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 4.2222 2.5553 2.5113 2.5113 1.9085 1.9085 1.0958 1.0958 1.3174 1.3174 1.0561 1.0561 0.9866 0.9866 0.8227 0.8227 0.7972 0.7972 0.2168 0.5305 0.5305 0.6362 0.6362 0.4766 0.4766 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.73161881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38637357 PAW double counting = 34949.68222156 -34280.14146840 entropy T*S EENTRO = -0.02109534 eigenvalues EBANDS = -2574.32835833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29249077 eV energy without entropy = -444.27139543 energy(sigma->0) = -444.28545899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.1297338E-03 (-0.1706987E-05) number of electron 325.9999844 magnetization augmentation part 9.1516812 magnetization Broyden mixing: rms(total) = 0.54768E-02 rms(broyden)= 0.54496E-02 rms(prec ) = 0.61344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 5.1304 2.6356 2.3443 2.3443 1.9082 1.9082 1.6645 1.6645 1.0958 1.0958 1.1619 1.1619 1.0125 1.0125 0.9424 0.8259 0.8259 0.8066 0.8066 0.6312 0.6312 0.5305 0.5305 0.2168 0.4766 0.4766 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.69911810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38149372 PAW double counting = 34941.76090298 -34272.21769676 entropy T*S EENTRO = -0.02049104 eigenvalues EBANDS = -2574.35916627 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29262050 eV energy without entropy = -444.27212946 energy(sigma->0) = -444.28579016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.3228813E-04 (-0.8779335E-06) number of electron 325.9999844 magnetization augmentation part 9.1534018 magnetization Broyden mixing: rms(total) = 0.16790E-02 rms(broyden)= 0.16495E-02 rms(prec ) = 0.18800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 5.8287 2.8053 2.4177 2.3208 2.3208 1.9072 1.9072 1.0958 1.0958 1.3251 1.3251 1.0140 1.0140 1.0338 1.0338 0.8264 0.8264 0.8009 0.8009 0.2168 0.7749 0.5305 0.5305 0.6316 0.6316 0.4766 0.4766 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.85459811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38347737 PAW double counting = 34942.30910288 -34272.76673651 entropy T*S EENTRO = -0.02089353 eigenvalues EBANDS = -2574.20445987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29265279 eV energy without entropy = -444.27175926 energy(sigma->0) = -444.28568828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2362983E-04 (-0.5608543E-06) number of electron 325.9999844 magnetization augmentation part 9.1539033 magnetization Broyden mixing: rms(total) = 0.94208E-03 rms(broyden)= 0.93370E-03 rms(prec ) = 0.10955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 5.9456 2.8590 1.9064 1.9064 2.5112 2.2766 2.2766 1.0958 1.0958 1.2902 1.2902 1.0148 1.0148 0.9620 0.9620 0.8801 0.8801 0.8394 0.8394 0.7907 0.7907 0.2168 0.5305 0.5305 0.6308 0.6308 0.4766 0.4766 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.88038529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38121714 PAW double counting = 34940.25611650 -34270.71294045 entropy T*S EENTRO = -0.02096294 eigenvalues EBANDS = -2574.17717635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29267642 eV energy without entropy = -444.27171348 energy(sigma->0) = -444.28568877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8615592E-05 (-0.1706389E-06) number of electron 325.9999844 magnetization augmentation part 9.1539033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22053.97958076 -Hartree energ DENC = -36765.90874038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38079064 PAW double counting = 34940.64131200 -34271.09821937 entropy T*S EENTRO = -0.02097407 eigenvalues EBANDS = -2574.14830884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29268504 eV energy without entropy = 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-.737E+01 0.265E-02 0.147E-01 0.122E-02 0.162E+03 -.770E+03 -.191E+03 -.170E+03 0.779E+03 0.200E+03 0.837E+01 -.896E+01 -.951E+01 0.179E-01 -.257E-02 -.204E-01 -.194E+03 -.710E+03 0.238E+03 0.203E+03 0.711E+03 -.249E+03 -.964E+01 -.175E+00 0.109E+02 -.127E-01 0.864E-02 0.146E-01 ----------------------------------------------------------------------------------------------- -.733E+02 0.161E+01 0.488E+01 0.000E+00 0.330E-11 0.114E-12 0.733E+02 -.176E+01 -.488E+01 0.101E-01 0.152E+00 -.116E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49882 7.77181 0.68477 -0.000605 -0.000448 0.011031 6.50143 9.75243 4.81955 -0.005869 0.005509 -0.012438 0.75048 7.77107 2.09284 0.000301 -0.002483 -0.012668 0.75279 9.70067 3.44553 -0.002813 -0.005425 0.007609 6.55091 13.70359 4.72016 -0.024675 -0.082295 -0.055006 0.79182 13.60516 3.33718 0.023624 0.028072 0.064230 6.50432 11.60259 0.70790 0.016346 0.006729 -0.009948 6.47126 5.80107 4.79068 0.002654 -0.002462 -0.005646 0.75979 11.60458 2.09108 0.015067 0.011925 -0.005866 0.72385 5.78388 3.40446 -0.000547 -0.002752 0.005125 2.61413 16.65587 5.67593 -0.056525 -0.132705 -0.029690 6.49975 7.78744 6.11586 0.003726 -0.001122 0.011036 6.50705 9.70826 10.17666 0.001800 -0.010356 -0.012245 0.75227 7.79409 7.51590 0.002325 -0.006100 -0.013265 0.76017 9.76928 8.80052 -0.000945 -0.000618 0.023562 6.50402 13.59493 10.28846 0.052539 0.043801 -0.092119 0.75211 13.70525 8.92018 0.032948 -0.457930 0.221856 6.51306 11.74969 6.09448 0.001341 0.007331 0.012800 6.47161 5.78192 10.21663 0.003071 -0.001449 -0.006350 0.75820 11.75715 7.50654 -0.006638 0.101128 0.054862 0.72436 5.80330 8.83185 0.002128 -0.009063 0.007151 2.66614 7.77111 0.68536 0.000442 -0.000922 0.008822 2.67204 9.74437 4.81479 0.001343 0.026936 -0.009500 4.58249 7.77075 2.09091 0.001258 -0.002632 -0.010055 4.58882 9.70016 3.44292 -0.000406 -0.015213 0.015019 2.71794 13.66819 4.70278 0.030870 -0.058572 -0.044664 4.64126 13.61598 3.33742 -0.027499 0.024597 0.046957 2.68010 11.60066 0.71612 -0.002250 0.008623 -0.008889 2.64036 5.79714 4.78981 0.002958 -0.000973 -0.005668 4.59761 11.61095 2.09985 -0.000260 -0.015606 -0.028092 4.55586 5.78347 3.40262 0.001438 0.000742 0.006705 2.66705 7.78227 6.11594 0.004514 0.002897 0.010269 2.67404 9.70850 10.17992 -0.001875 -0.001646 -0.006358 4.58357 7.79077 7.51426 0.001672 -0.000161 -0.013138 4.59055 9.76265 8.80380 -0.002543 0.015692 0.013429 2.67149 13.58947 10.29954 -0.068047 0.004754 -0.047721 4.57696 13.67333 8.92296 -0.028699 -0.209395 0.103849 2.67870 11.73277 6.10378 -0.014191 0.076056 0.001202 2.63909 5.78137 10.21756 0.004429 -0.001450 -0.006510 4.59719 11.74892 7.50464 -0.001593 0.036384 0.011781 4.55533 5.80143 8.83253 0.001865 -0.005107 0.007272 4.61950 16.68751 8.03721 -0.227085 -0.051584 -0.064320 2.76451 15.03598 5.62731 -0.021431 -0.166547 -0.024236 0.85567 14.93041 2.29974 0.009394 0.017544 0.015857 2.55626 4.50054 5.86730 0.000121 -0.000961 -0.001641 0.63888 4.47549 2.34089 0.000549 -0.002367 0.002328 2.76824 14.90887 0.50090 0.042295 0.011799 -0.002192 0.91134 15.11366 8.10219 -0.589530 1.028033 -0.386596 2.55500 4.47446 0.44554 0.000427 -0.002400 -0.003481 0.64079 4.51326 7.74641 0.000298 -0.005587 0.001039 6.49207 15.07388 5.64576 -0.021638 0.023836 0.034720 4.70501 14.92253 2.27951 0.018375 0.002672 0.028624 6.38730 4.50628 5.87024 -0.000300 -0.002244 -0.001879 4.47229 4.47473 2.33952 -0.001108 -0.002038 0.003217 6.60699 14.92304 0.48081 0.003539 0.019801 -0.000231 4.53493 15.06303 8.04579 0.044404 -0.064860 -0.012987 6.38812 4.47560 0.44524 -0.000075 -0.001218 -0.003541 4.47144 4.51109 7.74758 0.000411 -0.002193 0.001669 0.09190 15.02578 1.64673 -0.019844 -0.010788 -0.010590 7.14801 4.42315 6.52238 0.003694 0.000120 0.000690 1.39774 4.38701 1.68922 0.003219 0.000651 -0.002873 2.00490 15.02655 1.15019 -0.011771 -0.005583 0.006369 0.19135 15.78977 7.96319 0.550848 -0.681891 0.220051 7.14603 4.38915 1.09862 0.003506 0.000645 -0.000233 1.40222 4.42658 7.09583 0.003077 -0.001781 -0.001967 7.22113 15.72759 5.64591 0.005682 0.024793 -0.054184 3.93102 15.02583 1.63768 -0.021723 -0.008141 0.008947 3.31601 4.41703 6.52015 0.005437 0.001529 0.000805 5.23038 4.38699 1.68667 0.003005 0.002524 0.000454 5.84234 15.02688 1.13374 -0.032029 0.026182 0.033405 3.31389 4.38669 1.09739 0.002848 0.001838 0.001205 5.23273 4.42667 7.09634 0.004040 -0.001797 -0.001719 3.49788 18.36324 6.93420 0.011246 -0.017215 0.001941 3.56941 17.32427 6.88316 -0.025309 -0.131068 0.138808 6.17083 17.05447 7.81725 0.103678 0.043138 0.006933 2.89596 17.21628 4.20708 -0.003026 0.063131 0.091424 4.28162 17.24529 9.49409 0.061262 0.027696 0.035312 1.03853 16.95605 5.91423 0.000031 0.030170 -0.121955 3.29257 20.07503 7.18347 0.131198 0.018214 -0.149029 4.37657 19.71758 5.95065 -0.000396 0.441659 0.001125 ----------------------------------------------------------------------------------- total drift: -0.008961 -0.003794 -0.012106 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2926850366 eV energy without entropy= -444.2717109695 energy(sigma->0) = -444.28569368 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.710 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.925 0.164 1.794 6 0.709 0.927 0.151 1.787 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.723 10 0.706 0.917 0.148 1.771 11 0.629 0.956 0.484 2.068 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 0.923 0.060 1.707 16 0.710 0.928 0.151 1.789 17 0.705 0.927 0.171 1.803 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.916 0.055 1.697 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 1.718 26 0.703 0.915 0.166 1.785 27 0.710 0.926 0.152 1.787 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.928 0.152 1.789 37 0.703 0.919 0.169 1.792 38 0.725 0.919 0.056 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.916 0.148 1.770 42 0.628 0.958 0.489 2.076 43 1.236 2.976 0.005 4.217 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.243 2.943 0.009 4.195 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.235 2.980 0.005 4.221 57 1.247 2.932 0.009 4.188 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 0.141 0.005 0.000 0.146 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 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.148 74 0.960 2.270 0.008 3.238 75 1.472 3.755 0.005 5.232 76 1.474 3.749 0.006 5.229 77 1.474 3.751 0.006 5.230 78 1.471 3.755 0.005 5.231 79 1.503 3.556 0.003 5.062 80 1.504 3.552 0.003 5.058 -------------------------------------------------- tot 61.82 110.41 5.02 177.25 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 839.775 User time (sec): 837.215 System time (sec): 2.560 Elapsed time (sec): 840.007 Maximum memory used (kb): 1592228. Average memory used (kb): N/A Minor page faults: 197427 Major page faults: 0 Voluntary context switches: 11154