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 18:05:21 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 24 2.38 3 2.38 19 2.38 2 0.849 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.332 0.657 0.529- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 7 2.36 37 2.36 17 2.36 17 0.101 0.542 0.823- 48 1.63 36 2.35 16 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 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 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 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 2.37 27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 26 2.37 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.67 43 0.356 0.593 0.522- 11 1.63 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.129 0.599 0.754- 63 0.98 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.594 0.743- 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 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.031 0.622 0.734- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.942 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 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 0.441 0.727 0.650- 74 1.11 74 0.453 0.683 0.643- 73 1.11 42 1.67 11 1.68 75 0.797 0.675 0.720- 42 1.61 76 0.362 0.680 0.393- 11 1.60 77 0.561 0.680 0.879- 42 1.60 78 0.126 0.668 0.549- 11 1.62 79 0.451 0.784 0.644- 80 0.578 0.767 0.515- 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) 0.848374730 0.307096330 0.063001350 0.848909260 0.385153270 0.444840920 0.098353760 0.307013890 0.192959110 0.098666360 0.383197450 0.317814660 0.855707110 0.541215840 0.436682920 0.103671460 0.537599960 0.307721380 0.849962220 0.458809590 0.064642590 0.845060600 0.229352030 0.442162840 0.099815150 0.458563960 0.193313320 0.094927290 0.228588540 0.313920900 0.331990870 0.656932550 0.529250060 0.848797950 0.307683290 0.564542450 0.849112010 0.383653460 0.939158950 0.098865940 0.308196900 0.693817350 0.099576020 0.386502990 0.812297410 0.849844280 0.537618580 0.948572650 0.101441600 0.542323040 0.822964610 0.850184540 0.464075340 0.562632110 0.845036830 0.228534140 0.942709700 0.099155590 0.465459880 0.693407760 0.095140680 0.229382850 0.814888490 0.348388610 0.307086390 0.063029140 0.348776860 0.385394250 0.444801410 0.598369840 0.307054340 0.192880340 0.599000650 0.383218350 0.317836630 0.354573170 0.539910450 0.433700290 0.606149590 0.538425430 0.308579600 0.350292900 0.458393520 0.066242700 0.345044870 0.229162260 0.442022130 0.600866220 0.459009040 0.194291210 0.595080510 0.228702240 0.313953830 0.348619860 0.307682580 0.564224940 0.349479960 0.383702920 0.939594280 0.598590110 0.307945020 0.693591040 0.599049730 0.385909210 0.812122900 0.348466680 0.536658950 0.951323550 0.596730980 0.539503200 0.824260870 0.349075520 0.464173550 0.562871650 0.345107240 0.228496160 0.942770710 0.599597640 0.464284430 0.692263920 0.595074800 0.229285200 0.814787830 0.596685910 0.658837000 0.743216530 0.355630930 0.593141490 0.522104580 0.111476950 0.589715100 0.211735600 0.334049830 0.177842810 0.541120220 0.083733580 0.176865300 0.215980210 0.362720190 0.588689450 0.046694840 0.129347660 0.598721280 0.753849140 0.333862490 0.176909490 0.041070570 0.084069270 0.178532220 0.714496420 0.853422810 0.593764060 0.526376850 0.614203360 0.590054490 0.211556640 0.833872450 0.178094870 0.541396450 0.584043770 0.177020700 0.215923940 0.861557040 0.589600830 0.044774460 0.594958360 0.594462020 0.743398760 0.833982380 0.176947850 0.040987870 0.583956400 0.178325270 0.714733060 0.011788300 0.593321440 0.151249300 0.933152070 0.174785200 0.601544090 0.182765700 0.173367840 0.155840600 0.262553070 0.593648530 0.106067510 0.031183580 0.622234390 0.734311750 0.932962880 0.173469260 0.101193580 0.183509850 0.175030370 0.654520700 0.941878100 0.621835260 0.520309630 0.513260680 0.593852640 0.152216960 0.433242840 0.174469290 0.601302250 0.683010570 0.173532940 0.155733460 0.761948370 0.594118930 0.104998610 0.432880350 0.173463700 0.101232830 0.683303130 0.174932630 0.654652020 0.441048560 0.726868390 0.649899650 0.452898760 0.683253530 0.642727070 0.796786340 0.675019840 0.720414860 0.362003250 0.679862690 0.393450000 0.560508090 0.680067220 0.879472970 0.125615120 0.668246770 0.548611170 0.451054860 0.783828540 0.643830130 0.578184800 0.766749300 0.514805580 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) 0.84837473 0.30709633 0.06300135 0.84890926 0.38515327 0.44484092 0.09835376 0.30701389 0.19295911 0.09866636 0.38319745 0.31781466 0.85570711 0.54121584 0.43668292 0.10367146 0.53759996 0.30772138 0.84996222 0.45880959 0.06464259 0.84506060 0.22935203 0.44216284 0.09981515 0.45856396 0.19331332 0.09492729 0.22858854 0.31392090 0.33199087 0.65693255 0.52925006 0.84879795 0.30768329 0.56454245 0.84911201 0.38365346 0.93915895 0.09886594 0.30819690 0.69381735 0.09957602 0.38650299 0.81229741 0.84984428 0.53761858 0.94857265 0.10144160 0.54232304 0.82296461 0.85018454 0.46407534 0.56263211 0.84503683 0.22853414 0.94270970 0.09915559 0.46545988 0.69340776 0.09514068 0.22938285 0.81488849 0.34838861 0.30708639 0.06302914 0.34877686 0.38539425 0.44480141 0.59836984 0.30705434 0.19288034 0.59900065 0.38321835 0.31783663 0.35457317 0.53991045 0.43370029 0.60614959 0.53842543 0.30857960 0.35029290 0.45839352 0.06624270 0.34504487 0.22916226 0.44202213 0.60086622 0.45900904 0.19429121 0.59508051 0.22870224 0.31395383 0.34861986 0.30768258 0.56422494 0.34947996 0.38370292 0.93959428 0.59859011 0.30794502 0.69359104 0.59904973 0.38590921 0.81212290 0.34846668 0.53665895 0.95132355 0.59673098 0.53950320 0.82426087 0.34907552 0.46417355 0.56287165 0.34510724 0.22849616 0.94277071 0.59959764 0.46428443 0.69226392 0.59507480 0.22928520 0.81478783 0.59668591 0.65883700 0.74321653 0.35563093 0.59314149 0.52210458 0.11147695 0.58971510 0.21173560 0.33404983 0.17784281 0.54112022 0.08373358 0.17686530 0.21598021 0.36272019 0.58868945 0.04669484 0.12934766 0.59872128 0.75384914 0.33386249 0.17690949 0.04107057 0.08406927 0.17853222 0.71449642 0.85342281 0.59376406 0.52637685 0.61420336 0.59005449 0.21155664 0.83387245 0.17809487 0.54139645 0.58404377 0.17702070 0.21592394 0.86155704 0.58960083 0.04477446 0.59495836 0.59446202 0.74339876 0.83398238 0.17694785 0.04098787 0.58395640 0.17832527 0.71473306 0.01178830 0.59332144 0.15124930 0.93315207 0.17478520 0.60154409 0.18276570 0.17336784 0.15584060 0.26255307 0.59364853 0.10606751 0.03118358 0.62223439 0.73431175 0.93296288 0.17346926 0.10119358 0.18350985 0.17503037 0.65452070 0.94187810 0.62183526 0.52030963 0.51326068 0.59385264 0.15221696 0.43324284 0.17446929 0.60130225 0.68301057 0.17353294 0.15573346 0.76194837 0.59411893 0.10499861 0.43288035 0.17346370 0.10123283 0.68330313 0.17493263 0.65465202 0.44104856 0.72686839 0.64989965 0.45289876 0.68325353 0.64272707 0.79678634 0.67501984 0.72041486 0.36200325 0.67986269 0.39345000 0.56050809 0.68006722 0.87947297 0.12561512 0.66824677 0.54861117 0.45105486 0.78382854 0.64383013 0.57818480 0.76674930 0.51480558 position of ions in cartesian coordinates (Angst): 6.50118039 7.77758307 0.68276201 6.50527655 9.75446875 4.82085671 0.75369470 7.77549518 2.09114804 0.75609018 9.70493526 3.44424010 6.55736915 13.70694061 4.73244634 0.79444477 13.61536411 3.33485660 6.51334549 11.61990344 0.70054855 6.47578388 5.80861538 4.79183366 0.76489348 11.61368256 2.09498671 0.72743732 5.78927908 3.40204241 2.54407924 16.63760515 5.73562051 6.50442357 7.79244854 6.11809331 6.50683024 9.71648426 10.17790972 0.75761958 7.80545633 7.51907901 0.76306100 9.78865203 8.80307823 6.51244170 13.61583568 10.27992844 0.77735712 13.73498178 8.91868145 6.51504915 11.75326488 6.09739046 6.47560173 5.78790134 10.21639012 0.75983920 11.78833001 7.51464018 0.72907254 5.80939594 8.83115844 2.66973676 7.77733133 0.68306318 2.67271196 9.76057185 4.82042853 4.58536792 7.77651963 2.09029439 4.59020188 9.70546458 3.44447820 2.71712966 13.67388004 4.70012280 4.64498492 13.63627013 3.34415736 2.68432952 11.60936597 0.71788936 2.64411334 5.80380923 4.79030875 4.60449793 11.62495475 2.10558436 4.56016146 5.79215867 3.40239928 2.67150885 7.79243056 6.11465237 2.67809988 9.71773689 10.18262751 4.58705587 7.79907717 7.51662643 4.59057799 9.77361383 8.80118702 2.67033502 13.59153190 10.30974066 4.57280917 13.66356594 8.93272936 2.67500062 11.75575216 6.09998642 2.64459129 5.78693945 10.21705130 4.59477668 11.75856033 7.50224409 4.56011770 5.80692283 8.83006756 4.57246380 16.68583763 8.05443077 2.72523538 15.02202000 5.65818308 0.85425902 14.93524257 2.29463375 2.55985725 4.50408257 5.86426052 0.64165880 4.47932596 2.34063369 2.77956109 14.90926675 0.50604412 0.99120405 15.16333488 8.16965913 2.55842165 4.48044513 0.44509245 0.64423122 4.52154271 7.74318347 6.53986434 15.03778734 5.70448278 4.70670177 14.94383802 2.29269431 6.39004797 4.51046630 5.86725409 4.47558581 4.48326165 2.34002388 6.60219775 14.93234854 0.48523246 4.55922541 15.05546401 8.05640565 6.39089038 4.48141664 0.44419620 4.47491629 4.51630145 7.74574800 0.09033492 15.02657745 1.63912799 7.15083763 4.42664493 6.51908970 1.40055184 4.39074859 1.68888510 2.01197043 15.03486140 1.14948118 0.23896289 15.75883261 7.95792736 7.14938785 4.39331717 1.09666114 1.40625433 4.43285416 7.09321100 7.21770607 15.74872416 5.63873074 3.93316792 15.04003073 1.64961477 3.31998321 4.41864413 6.51646882 5.23397830 4.39492995 1.68772400 5.83888655 15.04677484 1.13789724 3.31720541 4.39317636 1.09708650 5.23622022 4.43037877 7.09463415 3.37979922 18.40881422 7.04313148 3.47060849 17.30421555 6.96540037 6.10585340 17.09568747 7.80732315 2.77406711 17.21833846 4.26391995 4.29522954 17.22351843 9.53107724 0.96260123 16.92415135 5.94544189 3.45647850 19.85139837 6.97735451 4.43068794 19.41884612 5.57908192 -------------------------------------------------------------------------------------------------------- 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 2354 Maximum index for augmentation-charges 4210 (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) : 0.2099490E+04 (-0.1160008E+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 = 22471.34128363 -Hartree energ DENC = -36652.94098367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83179296 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01342634 eigenvalues EBANDS = -528.84259818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.49027396 eV energy without entropy = 2099.47684762 energy(sigma->0) = 2099.48579851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238587E+04 (-0.2148716E+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 = 22471.34128363 -Hartree energ DENC = -36652.94098367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83179296 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00709174 eigenvalues EBANDS = -2767.42348661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.09694907 eV energy without entropy = -139.10404081 energy(sigma->0) = -139.09931298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3248661E+03 (-0.3191031E+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 = 22471.34128363 -Hartree energ DENC = -36652.94098367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83179296 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03271666 eigenvalues EBANDS = -3092.24975564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.96302650 eV energy without entropy = -463.93030984 energy(sigma->0) = -463.95212095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1286017E+02 (-0.1281505E+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 = 22471.34128363 -Hartree energ DENC = -36652.94098367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83179296 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03198200 eigenvalues EBANDS = -3105.11066030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.82319650 eV energy without entropy = -476.79121450 energy(sigma->0) = -476.81253583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4567661E+00 (-0.4565001E+00) number of electron 325.9999639 magnetization augmentation part 12.3224110 magnetization Broyden mixing: rms(total) = 0.43316E+01 rms(broyden)= 0.43286E+01 rms(prec ) = 0.45329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -36652.94098367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.83179296 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03200168 eigenvalues EBANDS = -3105.56740670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.27996258 eV energy without entropy = -477.24796090 energy(sigma->0) = -477.26929536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2411216E+02 (-0.1471859E+02) number of electron 325.9999739 magnetization augmentation part 7.9021140 magnetization Broyden mixing: rms(total) = 0.42468E+01 rms(broyden)= 0.42446E+01 rms(prec ) = 0.46575E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5189 0.5189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37043.82118957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.93366901 PAW double counting = 19980.10995604 -19311.62458414 entropy T*S EENTRO = 0.01913160 eigenvalues EBANDS = -2711.00794001 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.16779923 eV energy without entropy = -453.18693083 energy(sigma->0) = -453.17417643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.6362380E+00 (-0.8351491E+01) number of electron 325.9999669 magnetization augmentation part 9.6019031 magnetization Broyden mixing: rms(total) = 0.21946E+01 rms(broyden)= 0.21912E+01 rms(prec ) = 0.23297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7558 1.1588 0.3528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37078.04252112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53826891 PAW double counting = 23452.46114842 -22782.11554420 entropy T*S EENTRO = -0.02397463 eigenvalues EBANDS = -2677.84457246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.80403724 eV energy without entropy = -453.78006262 energy(sigma->0) = -453.79604570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.6410862E+01 (-0.9892191E+00) number of electron 325.9999675 magnetization augmentation part 9.6334717 magnetization Broyden mixing: rms(total) = 0.13699E+01 rms(broyden)= 0.13698E+01 rms(prec ) = 0.15037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1134 0.3922 0.9550 1.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37126.88078728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36064265 PAW double counting = 29055.16323737 -28385.77390999 entropy T*S EENTRO = -0.01540444 eigenvalues EBANDS = -2626.47011167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.39317553 eV energy without entropy = -447.37777109 energy(sigma->0) = -447.38804072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.4505205E+00 (-0.2055034E+01) number of electron 325.9999724 magnetization augmentation part 8.8417184 magnetization Broyden mixing: rms(total) = 0.11907E+01 rms(broyden)= 0.11803E+01 rms(prec ) = 0.12461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 1.9723 0.9668 0.3844 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37153.89561095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63786652 PAW double counting = 34922.31156264 -34253.99669816 entropy T*S EENTRO = 0.01885124 eigenvalues EBANDS = -2604.24178414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.94265502 eV energy without entropy = -446.96150626 energy(sigma->0) = -446.94893877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.8011411E+00 (-0.4004046E+00) number of electron 325.9999723 magnetization augmentation part 8.8161285 magnetization Broyden mixing: rms(total) = 0.10720E+01 rms(broyden)= 0.10713E+01 rms(prec ) = 0.11252E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 1.9116 0.9665 0.3917 0.4682 0.4682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37154.91408729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62057637 PAW double counting = 34979.87546874 -34311.34019038 entropy T*S EENTRO = 0.02909699 eigenvalues EBANDS = -2602.63553623 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14151396 eV energy without entropy = -446.17061095 energy(sigma->0) = -446.15121296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.5690551E+00 (-0.3799913E-01) number of electron 325.9999723 magnetization augmentation part 8.8505779 magnetization Broyden mixing: rms(total) = 0.95392E+00 rms(broyden)= 0.95363E+00 rms(prec ) = 0.10109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 1.6226 1.1624 1.1624 0.9210 0.3929 0.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37153.37170439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40534416 PAW double counting = 34601.72375636 -33932.85220740 entropy T*S EENTRO = 0.01029170 eigenvalues EBANDS = -2603.71109715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57245889 eV energy without entropy = -445.58275059 energy(sigma->0) = -445.57588946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1037991E+01 (-0.3115612E+00) number of electron 325.9999672 magnetization augmentation part 9.6613629 magnetization Broyden mixing: rms(total) = 0.11183E+01 rms(broyden)= 0.11061E+01 rms(prec ) = 0.12313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 2.2426 0.8241 0.8241 1.0033 1.0033 0.3745 0.3745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37155.58947896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53156062 PAW double counting = 33424.80817507 -32755.04826664 entropy T*S EENTRO = 0.01582286 eigenvalues EBANDS = -2600.47543840 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53446761 eV energy without entropy = -444.55029048 energy(sigma->0) = -444.53974190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.6404644E-01 (-0.1362524E+01) number of electron 325.9999718 magnetization augmentation part 8.9381942 magnetization Broyden mixing: rms(total) = 0.59209E+00 rms(broyden)= 0.57584E+00 rms(prec ) = 0.62904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 2.3350 1.0408 1.0408 0.6672 0.6672 0.5970 0.3648 0.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37157.40039166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14683935 PAW double counting = 34738.77041128 -34069.30827596 entropy T*S EENTRO = 0.00324616 eigenvalues EBANDS = -2600.03350105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.59851405 eV energy without entropy = -444.60176021 energy(sigma->0) = -444.59959611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.4118516E+00 (-0.2864747E-01) number of electron 325.9999714 magnetization augmentation part 8.9905959 magnetization Broyden mixing: rms(total) = 0.34089E+00 rms(broyden)= 0.34064E+00 rms(prec ) = 0.37823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9585 2.3553 1.3164 1.3164 1.0112 0.7424 0.5686 0.5686 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37160.88754860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06416438 PAW double counting = 34616.51456101 -33946.93587090 entropy T*S EENTRO = -0.02201175 eigenvalues EBANDS = -2596.14311441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18666244 eV energy without entropy = -444.16465069 energy(sigma->0) = -444.17932519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2315218E-03 (-0.1589350E+00) number of electron 325.9999690 magnetization augmentation part 9.3885821 magnetization Broyden mixing: rms(total) = 0.54363E+00 rms(broyden)= 0.53680E+00 rms(prec ) = 0.58940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9932 2.3587 1.5599 1.5599 0.9255 0.8815 0.8815 0.5056 0.5056 0.3771 0.3771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37165.05890786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93560356 PAW double counting = 34621.79923304 -33952.11457196 entropy T*S EENTRO = -0.07013471 eigenvalues EBANDS = -2591.90127386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18689396 eV energy without entropy = -444.11675925 energy(sigma->0) = -444.16351573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4844792E-01 (-0.8579737E-01) number of electron 325.9999709 magnetization augmentation part 9.0993547 magnetization Broyden mixing: rms(total) = 0.17005E+00 rms(broyden)= 0.16157E+00 rms(prec ) = 0.17789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 2.4932 1.8419 1.8419 0.9070 0.9070 0.8603 0.8603 0.4903 0.4903 0.3773 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37168.17073252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20223642 PAW double counting = 34858.62090315 -34189.05898859 entropy T*S EENTRO = -0.01942327 eigenvalues EBANDS = -2588.93559907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13844605 eV energy without entropy = -444.11902277 energy(sigma->0) = -444.13197162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1211824E-01 (-0.1972419E-02) number of electron 325.9999704 magnetization augmentation part 9.1705632 magnetization Broyden mixing: rms(total) = 0.47856E-01 rms(broyden)= 0.46879E-01 rms(prec ) = 0.51411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 2.2916 2.2916 1.5071 1.5071 0.9555 0.9555 0.7362 0.7362 0.5004 0.5004 0.3776 0.3776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37173.01400076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32137134 PAW double counting = 34953.91490155 -34284.36796326 entropy T*S EENTRO = -0.04116463 eigenvalues EBANDS = -2584.18686636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15056428 eV energy without entropy = -444.10939965 energy(sigma->0) = -444.13684274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1347036E-01 (-0.9781747E-03) number of electron 325.9999700 magnetization augmentation part 9.2297597 magnetization Broyden mixing: rms(total) = 0.17092E+00 rms(broyden)= 0.17021E+00 rms(prec ) = 0.18823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 2.3678 2.3678 1.6042 1.6042 0.8847 0.8847 0.7736 0.7314 0.7314 0.4959 0.4959 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37174.11850418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31754382 PAW double counting = 34912.51924120 -34242.94478221 entropy T*S EENTRO = -0.05898170 eigenvalues EBANDS = -2583.10170941 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16403465 eV energy without entropy = -444.10505294 energy(sigma->0) = -444.14437408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1615718E-01 (-0.6988178E-03) number of electron 325.9999706 magnetization augmentation part 9.1403767 magnetization Broyden mixing: rms(total) = 0.40276E-01 rms(broyden)= 0.35907E-01 rms(prec ) = 0.39638E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 2.6824 2.6824 1.4372 1.4372 1.0131 1.0131 0.9031 0.9031 0.7207 0.7207 0.4931 0.4931 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37174.63289137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38688864 PAW double counting = 34965.45977560 -34295.91557263 entropy T*S EENTRO = -0.02880091 eigenvalues EBANDS = -2582.64043463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14787747 eV energy without entropy = -444.11907656 energy(sigma->0) = -444.13827716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1003208E-01 (-0.1917864E-03) number of electron 325.9999704 magnetization augmentation part 9.1678785 magnetization Broyden mixing: rms(total) = 0.29901E-01 rms(broyden)= 0.29709E-01 rms(prec ) = 0.33355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 2.9768 2.2836 1.4627 1.4627 1.1724 1.1270 1.1270 0.8178 0.8178 0.7011 0.7011 0.4940 0.4940 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37175.81598418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39123600 PAW double counting = 34966.76814149 -34297.22940875 entropy T*S EENTRO = -0.04004721 eigenvalues EBANDS = -2581.45500474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15790955 eV energy without entropy = -444.11786234 energy(sigma->0) = -444.14456048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2706816E-03 (-0.4762893E-04) number of electron 325.9999705 magnetization augmentation part 9.1591606 magnetization Broyden mixing: rms(total) = 0.99361E-02 rms(broyden)= 0.98175E-02 rms(prec ) = 0.11353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 2.7845 2.1726 2.1726 1.4481 1.4481 0.9588 0.9588 0.9503 0.4941 0.4941 0.6963 0.6963 0.7105 0.7105 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37176.40289580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41003071 PAW double counting = 34979.54548295 -34310.01536430 entropy T*S EENTRO = -0.03650922 eigenvalues EBANDS = -2580.88208240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15818023 eV energy without entropy = -444.12167101 energy(sigma->0) = -444.14601049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1419665E-02 (-0.1602206E-04) number of electron 325.9999705 magnetization augmentation part 9.1579227 magnetization Broyden mixing: rms(total) = 0.65248E-02 rms(broyden)= 0.64846E-02 rms(prec ) = 0.75047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 2.7547 2.6700 2.3430 1.3354 1.3354 1.1050 1.1050 0.9514 0.9514 0.8131 0.8131 0.6881 0.6881 0.3774 0.3774 0.4940 0.4940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37176.79757069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41044830 PAW double counting = 34974.41752783 -34304.88997570 entropy T*S EENTRO = -0.03573708 eigenvalues EBANDS = -2580.48745039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15959989 eV energy without entropy = -444.12386281 energy(sigma->0) = -444.14768753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1178407E-02 (-0.1927273E-04) number of electron 325.9999705 magnetization augmentation part 9.1513990 magnetization Broyden mixing: rms(total) = 0.90766E-02 rms(broyden)= 0.89157E-02 rms(prec ) = 0.99391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 3.0190 3.0190 2.4562 1.4661 1.4661 1.4925 0.9824 0.9824 0.9016 0.8185 0.7698 0.7698 0.6984 0.6984 0.4939 0.4939 0.3774 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37177.34924249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42196487 PAW double counting = 34976.20397500 -34306.67982642 entropy T*S EENTRO = -0.03319181 eigenvalues EBANDS = -2579.94761528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16077830 eV energy without entropy = -444.12758649 energy(sigma->0) = -444.14971436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.8839333E-03 (-0.1523747E-04) number of electron 325.9999705 magnetization augmentation part 9.1512117 magnetization Broyden mixing: rms(total) = 0.76772E-02 rms(broyden)= 0.76743E-02 rms(prec ) = 0.84639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 4.1241 2.7030 2.1609 1.6612 1.4947 1.4947 0.9514 0.9514 0.9717 0.9717 0.4940 0.4940 0.3774 0.3774 0.9198 0.6948 0.6948 0.7850 0.7850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37177.91317657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42839310 PAW double counting = 34978.15694864 -34308.63368540 entropy T*S EENTRO = -0.03346802 eigenvalues EBANDS = -2579.38983182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16166223 eV energy without entropy = -444.12819422 energy(sigma->0) = -444.15050623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.2387889E-03 (-0.3757922E-05) number of electron 325.9999705 magnetization augmentation part 9.1517796 magnetization Broyden mixing: rms(total) = 0.63181E-02 rms(broyden)= 0.63164E-02 rms(prec ) = 0.68957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 4.3039 2.8215 2.1764 2.1764 1.4366 1.4366 1.0985 1.0985 0.9906 0.9906 0.4940 0.4940 0.3774 0.3774 0.8646 0.8646 0.8046 0.8046 0.6935 0.6935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.14997821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42853496 PAW double counting = 34979.51940589 -34309.99644991 entropy T*S EENTRO = -0.03372494 eigenvalues EBANDS = -2579.15284664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16190102 eV energy without entropy = -444.12817608 energy(sigma->0) = -444.15065937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1918766E-03 (-0.6769926E-05) number of electron 325.9999705 magnetization augmentation part 9.1540138 magnetization Broyden mixing: rms(total) = 0.25653E-02 rms(broyden)= 0.25343E-02 rms(prec ) = 0.27485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 5.5601 2.5147 2.5147 2.1088 1.3902 1.3902 1.0484 1.0484 1.2346 0.9872 0.9872 0.4940 0.4940 0.3774 0.3774 0.6945 0.6945 0.8471 0.8471 0.8421 0.8421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.22627754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42409835 PAW double counting = 34976.22106067 -34306.69562124 entropy T*S EENTRO = -0.03433195 eigenvalues EBANDS = -2579.07417902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16209290 eV energy without entropy = -444.12776095 energy(sigma->0) = -444.15064892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.1074430E-03 (-0.9726820E-06) number of electron 325.9999705 magnetization augmentation part 9.1529588 magnetization Broyden mixing: rms(total) = 0.45779E-02 rms(broyden)= 0.45745E-02 rms(prec ) = 0.50387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 6.3554 2.5972 2.5295 2.5295 1.4380 1.4380 1.4143 1.0938 1.0938 1.1548 0.9660 0.9660 0.4940 0.4940 0.3774 0.3774 0.6946 0.6946 0.8047 0.8047 0.7903 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.31928920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42610319 PAW double counting = 34976.74121170 -34307.21578536 entropy T*S EENTRO = -0.03392281 eigenvalues EBANDS = -2578.98367569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16220034 eV energy without entropy = -444.12827753 energy(sigma->0) = -444.15089274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.3588890E-04 (-0.1508661E-05) number of electron 325.9999705 magnetization augmentation part 9.1549450 magnetization Broyden mixing: rms(total) = 0.62704E-03 rms(broyden)= 0.43581E-03 rms(prec ) = 0.48659E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 6.7836 3.0449 2.4036 1.8868 1.8868 1.4661 1.4661 1.0397 1.0397 0.9785 0.9785 0.4940 0.4940 0.3774 0.3774 0.6943 0.6943 0.8570 0.8570 0.9398 0.8379 0.8379 0.7680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.35618097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42394849 PAW double counting = 34975.15612020 -34305.62925054 entropy T*S EENTRO = -0.03472588 eigenvalues EBANDS = -2578.94530537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16223623 eV energy without entropy = -444.12751035 energy(sigma->0) = -444.15066094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.3358055E-04 (-0.4324683E-06) number of electron 325.9999705 magnetization augmentation part 9.1553598 magnetization Broyden mixing: rms(total) = 0.10899E-02 rms(broyden)= 0.10779E-02 rms(prec ) = 0.11842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 6.9077 2.9316 2.2313 2.2313 1.9764 1.5200 1.5200 1.0977 1.0977 0.4940 0.4940 0.3774 0.3774 1.0656 1.0656 1.0212 1.0212 1.0241 0.6941 0.6941 0.7942 0.7942 0.8009 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.36261947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42293822 PAW double counting = 34974.11531672 -34304.58800028 entropy T*S EENTRO = -0.03484919 eigenvalues EBANDS = -2578.93821363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16226981 eV energy without entropy = -444.12742062 energy(sigma->0) = -444.15065341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1851576E-04 (-0.2291260E-06) number of electron 325.9999705 magnetization augmentation part 9.1556092 magnetization Broyden mixing: rms(total) = 0.14502E-02 rms(broyden)= 0.14483E-02 rms(prec ) = 0.15988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 7.1736 2.8295 2.8295 2.4243 1.4653 1.4653 1.5469 1.0608 1.0608 1.1141 1.1141 0.4940 0.4940 0.3774 0.3774 1.0126 1.0126 1.1572 0.6943 0.6943 0.8135 0.8135 0.9588 0.8022 0.8022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.38015354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42268304 PAW double counting = 34974.01467108 -34304.48725700 entropy T*S EENTRO = -0.03492309 eigenvalues EBANDS = -2578.92046665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16228833 eV energy without entropy = -444.12736524 energy(sigma->0) = -444.15064730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1394767E-04 (-0.7667162E-07) number of electron 325.9999705 magnetization augmentation part 9.1553459 magnetization Broyden mixing: rms(total) = 0.83325E-03 rms(broyden)= 0.83155E-03 rms(prec ) = 0.91523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 7.4346 2.8699 2.6587 2.6587 1.9531 1.4739 1.4739 1.3273 1.3273 1.1058 1.1058 1.0285 1.0285 0.4940 0.4940 0.3774 0.3774 0.6943 0.6943 0.9933 0.9933 0.8109 0.8109 0.9197 0.7853 0.7853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.39022020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42279427 PAW double counting = 34974.31670758 -34304.78926898 entropy T*S EENTRO = -0.03481567 eigenvalues EBANDS = -2578.91065711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16230227 eV energy without entropy = -444.12748661 energy(sigma->0) = -444.15069705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1218585E-04 (-0.1173840E-06) number of electron 325.9999705 magnetization augmentation part 9.1548099 magnetization Broyden mixing: rms(total) = 0.38269E-03 rms(broyden)= 0.36070E-03 rms(prec ) = 0.40002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 7.4991 3.0132 3.0132 2.3634 2.1430 1.4915 1.4915 1.2641 1.2641 1.0762 1.0762 1.1396 1.1396 0.4940 0.4940 0.3774 0.3774 0.9974 0.9974 0.6943 0.6943 0.8038 0.8038 0.8953 0.8835 0.7976 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.40432074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42328422 PAW double counting = 34974.83010600 -34305.30297399 entropy T*S EENTRO = -0.03462129 eigenvalues EBANDS = -2578.89694648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16231446 eV energy without entropy = -444.12769317 energy(sigma->0) = -444.15077403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.7267652E-05 (-0.3261974E-07) number of electron 325.9999705 magnetization augmentation part 9.1548099 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22471.34128363 -Hartree energ DENC = -37178.41438637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42319496 PAW double counting = 34974.74401350 -34305.21684806 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-.393E-02 -.858E-03 0.438E+02 -.787E+03 -.334E+03 -.524E+02 0.804E+03 0.377E+03 0.856E+01 -.171E+02 -.434E+02 0.233E-03 -.311E-02 0.451E-03 0.199E+03 -.743E+03 0.459E+02 -.239E+03 0.756E+03 -.395E+02 0.392E+02 -.125E+02 -.637E+01 -.352E-03 -.351E-02 0.605E-04 0.118E+03 -.843E+03 -.172E+03 -.122E+03 0.857E+03 0.178E+03 0.397E+01 -.143E+02 -.600E+01 -.333E-02 0.151E-02 0.539E-02 -.179E+03 -.735E+03 0.263E+03 0.186E+03 0.735E+03 -.271E+03 -.621E+01 0.742E+00 0.871E+01 0.334E-02 -.201E-02 -.463E-02 ----------------------------------------------------------------------------------------------- -.656E+02 0.160E+02 0.986E+01 0.114E-12 -.296E-11 0.114E-12 0.657E+02 -.160E+02 -.987E+01 -.104E-02 -.342E-01 0.252E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50118 7.77758 0.68276 0.003315 0.010634 0.011730 6.50528 9.75447 4.82086 -0.005364 0.023630 -0.012852 0.75369 7.77550 2.09115 0.003353 0.006765 -0.003322 0.75609 9.70494 3.44424 -0.002089 0.014688 0.025238 6.55737 13.70694 4.73245 0.008210 -0.110610 -0.083512 0.79444 13.61536 3.33486 -0.019185 -0.015634 0.022617 6.51335 11.61990 0.70055 0.005204 -0.020842 0.036408 6.47578 5.80862 4.79183 0.001490 -0.008670 -0.005311 0.76489 11.61368 2.09499 -0.018965 -0.025614 -0.039144 0.72744 5.78928 3.40204 0.002060 -0.006331 0.012841 2.54408 16.63761 5.73562 0.217007 0.370703 0.034465 6.50442 7.79245 6.11809 0.003519 -0.000111 0.015949 6.50683 9.71648 10.17791 0.011667 0.033067 -0.021210 0.75762 7.80546 7.51908 0.004089 0.010934 -0.005628 0.76306 9.78865 8.80308 -0.009336 -0.006929 0.016069 6.51244 13.61584 10.27993 0.054994 0.006406 -0.012188 0.77736 13.73498 8.91868 -0.096549 -0.746213 0.410435 6.51505 11.75326 6.09739 0.003035 -0.014317 -0.010590 6.47560 5.78790 10.21639 0.002609 -0.012286 -0.013310 0.75984 11.78833 7.51464 -0.001773 0.009868 0.003380 0.72907 5.80940 8.83116 0.001618 0.004023 -0.002324 2.66974 7.77733 0.68306 -0.005043 -0.004172 0.007946 2.67271 9.76057 4.82043 0.004364 -0.015317 -0.036863 4.58537 7.77652 2.09029 -0.003837 0.015962 0.001526 4.59020 9.70546 3.44448 0.002732 0.037150 0.013277 2.71713 13.67388 4.70012 -0.017033 0.173423 0.113708 4.64498 13.63627 3.34416 0.017931 -0.002017 0.045893 2.68433 11.60937 0.71789 0.009322 -0.051209 0.066120 2.64411 5.80381 4.79031 -0.001597 0.004353 -0.004419 4.60450 11.62495 2.10558 0.029075 -0.013042 -0.056076 4.56016 5.79216 3.40240 -0.002699 -0.013555 0.011238 2.67151 7.79243 6.11465 -0.002214 -0.002338 0.012781 2.67810 9.71774 10.18263 -0.008259 0.003494 -0.018316 4.58706 7.79908 7.51663 -0.002749 -0.009819 -0.019165 4.59058 9.77361 8.80119 0.008922 -0.012977 0.026164 2.67034 13.59153 10.30974 0.034410 -0.016202 -0.011002 4.57281 13.66357 8.93273 0.062160 0.079617 -0.075162 2.67500 11.75575 6.09999 -0.003130 -0.069200 0.024714 2.64459 5.78694 10.21705 -0.003384 -0.008753 -0.009714 4.59478 11.75856 7.50224 -0.001854 -0.011002 0.017690 4.56012 5.80692 8.83007 -0.005840 -0.006087 0.001016 4.57246 16.68584 8.05443 0.000120 0.049645 0.031109 2.72524 15.02202 5.65818 0.000961 -0.458201 -0.152869 0.85426 14.93524 2.29463 -0.004448 0.011193 -0.012010 2.55986 4.50408 5.86426 0.005965 0.017189 -0.001632 0.64166 4.47933 2.34063 0.005950 0.006719 0.002342 2.77956 14.90927 0.50604 -0.011784 0.037680 0.055056 0.99120 15.16333 8.16966 -0.304822 0.762933 -0.382626 2.55842 4.48045 0.44509 0.005815 0.004842 -0.002085 0.64423 4.52154 7.74318 0.006406 0.008185 0.005819 6.53986 15.03779 5.70448 0.070464 0.164164 0.073187 4.70670 14.94384 2.29269 0.014298 0.006230 0.010862 6.39005 4.51047 5.86725 0.004550 0.003226 -0.003277 4.47559 4.48326 2.34002 0.004657 0.000178 0.001987 6.60220 14.93235 0.48523 0.027745 0.032600 -0.007742 4.55923 15.05546 8.05641 -0.029555 -0.332044 0.085696 6.39089 4.48142 0.44420 0.003479 0.003333 -0.000160 4.47492 4.51630 7.74575 0.006447 0.003526 0.003413 0.09033 15.02658 1.63913 -0.009946 0.006860 0.003789 7.15084 4.42664 6.51909 0.000255 -0.000799 0.000145 1.40055 4.39075 1.68889 -0.001104 -0.001574 0.000708 2.01197 15.03486 1.14948 0.001149 0.010397 0.005578 0.23896 15.75883 7.95793 0.169367 -0.083060 0.047240 7.14939 4.39332 1.09666 -0.001482 -0.002139 -0.000290 1.40625 4.43285 7.09321 -0.002337 -0.000088 0.002549 7.21771 15.74872 5.63873 -0.115720 -0.054951 -0.029077 3.93317 15.04003 1.64961 -0.015633 0.015079 -0.008344 3.31998 4.41864 6.51647 -0.000849 0.003657 -0.001164 5.23398 4.39493 1.68772 0.000159 -0.003062 -0.000853 5.83889 15.04677 1.13790 -0.022949 0.000285 0.004225 3.31721 4.39318 1.09709 0.000542 -0.002817 0.001808 5.23622 4.43038 7.09463 0.000773 -0.000912 0.000047 3.37980 18.40881 7.04313 0.150140 -0.983227 -0.172730 3.47061 17.30422 6.96540 -0.457264 0.568225 -0.070546 6.10585 17.09569 7.80732 0.219321 0.004405 -0.082560 2.77407 17.21834 4.26392 0.128350 -0.043127 0.073431 4.29523 17.22352 9.53108 -0.049779 -0.005231 0.179073 0.96260 16.92415 5.94544 -0.189542 -0.036244 0.005491 3.45648 19.85140 6.97735 0.174065 0.262170 -0.266678 4.43069 19.41885 5.57908 -0.063946 0.423288 0.109999 ----------------------------------------------------------------------------------- total drift: 0.029119 -0.006792 -0.003117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1623217280 eV energy without entropy= -444.1275985371 energy(sigma->0) = -444.15074733 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.925 0.167 1.797 6 0.710 0.927 0.152 1.789 7 0.726 0.935 0.059 1.720 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.629 0.956 0.483 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.929 0.062 1.714 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.703 16 0.711 0.924 0.151 1.786 17 0.706 0.934 0.176 1.816 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.914 0.054 1.695 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.707 25 0.723 0.930 0.062 1.715 26 0.704 0.917 0.166 1.787 27 0.710 0.924 0.153 1.786 28 0.726 0.942 0.060 1.727 29 0.706 0.914 0.148 1.768 30 0.726 0.935 0.058 1.719 31 0.706 0.917 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.711 0.933 0.154 1.798 37 0.704 0.920 0.170 1.793 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.631 0.967 0.496 2.094 43 1.236 2.974 0.005 4.216 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.948 0.010 4.205 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.978 0.005 4.219 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 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.127 0.004 0.000 0.131 74 0.962 2.252 0.007 3.221 75 1.472 3.756 0.005 5.233 76 1.474 3.749 0.006 5.229 77 1.474 3.753 0.006 5.232 78 1.471 3.758 0.005 5.234 79 1.499 3.576 0.003 5.079 80 1.503 3.548 0.002 5.053 -------------------------------------------------- tot 61.82 110.41 5.03 177.26 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): 786.760 User time (sec): 784.577 System time (sec): 2.184 Elapsed time (sec): 786.931 Maximum memory used (kb): 1605196. Average memory used (kb): N/A Minor page faults: 187059 Major page faults: 0 Voluntary context switches: 8573