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 2024.09.20 00:18:10 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36 7 0.850 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.336 0.658 0.521- 76 1.58 78 1.61 43 1.64 74 1.70 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 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.824- 48 1.65 16 2.35 36 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 2.37 1 2.38 20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 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 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 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 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.605 0.660 0.739- 77 1.59 75 1.60 56 1.64 74 1.71 43 0.354 0.594 0.520- 11 1.64 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.753- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.594 0.527- 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 0.593 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.594 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 0.262 0.594 0.106- 47 1.01 63 0.026 0.622 0.737- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.623 0.517- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.433 0.747 0.656- 79 0.99 74 0.472 0.686 0.627- 11 1.70 42 1.71 75 0.805 0.675 0.719- 42 1.60 76 0.366 0.679 0.385- 11 1.58 77 0.557 0.680 0.874- 42 1.59 78 0.132 0.669 0.548- 11 1.61 79 0.418 0.785 0.673- 73 0.99 80 0.586 0.741 0.522- 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) 0.848380250 0.307257990 0.063056720 0.848584920 0.385278120 0.444870810 0.098384750 0.307095040 0.193190070 0.098279370 0.383334440 0.318076780 0.856033820 0.540990900 0.436774840 0.103442810 0.537372040 0.307369980 0.850015170 0.458797830 0.064506760 0.845248570 0.229289260 0.442162310 0.099386160 0.458358760 0.192608270 0.095145960 0.228556720 0.314027000 0.335856310 0.658142720 0.521121720 0.848924750 0.307725700 0.564577560 0.849324340 0.383828550 0.938951030 0.098995510 0.308242560 0.693701360 0.099292360 0.386382090 0.812292010 0.850942080 0.537891660 0.949088660 0.101886350 0.541603830 0.824454940 0.849935250 0.464026680 0.562763920 0.845171090 0.228508530 0.942591420 0.098909610 0.465244180 0.693601640 0.095287960 0.229418650 0.814757200 0.348337970 0.307025790 0.063079070 0.348841000 0.385284430 0.444217950 0.598311160 0.307221250 0.193221030 0.599162540 0.383541320 0.317875280 0.353924210 0.539806730 0.434013120 0.606165580 0.538280720 0.308866270 0.350804430 0.458045920 0.066906820 0.345206670 0.229252750 0.441984380 0.601773800 0.458922710 0.193597020 0.595232600 0.228628560 0.314021080 0.348630510 0.307736430 0.564203820 0.349141810 0.383615720 0.939336690 0.598622900 0.307912450 0.693374480 0.599217940 0.385800320 0.812464500 0.350644970 0.536779080 0.951946190 0.598224680 0.540147900 0.823718530 0.348988830 0.463848060 0.563344270 0.345120090 0.228394320 0.942699580 0.599679790 0.464299730 0.692730660 0.595070880 0.229235470 0.814765750 0.604869250 0.659916830 0.738766880 0.353947310 0.593685670 0.519961250 0.110745900 0.589725190 0.211859860 0.334126580 0.178038810 0.541199880 0.083877290 0.176902710 0.216018330 0.362951610 0.588866940 0.047708600 0.123879090 0.598774490 0.752556340 0.333992210 0.176874050 0.041055760 0.084179480 0.178560340 0.714553920 0.854138790 0.593555760 0.527399140 0.614448170 0.590006470 0.211911910 0.834035890 0.178080160 0.541394430 0.584164140 0.176972730 0.215995780 0.861742090 0.590099420 0.044814260 0.592947230 0.595396460 0.742546940 0.834062970 0.176963690 0.040926290 0.584122480 0.178316200 0.714740980 0.011125380 0.593533830 0.151398830 0.933282080 0.174677240 0.601527620 0.182842240 0.173263640 0.155890860 0.262204170 0.593899610 0.106489610 0.026132940 0.622378050 0.737050020 0.932983540 0.173352670 0.101121910 0.183578310 0.174936530 0.654615610 0.937671820 0.622604600 0.517440330 0.513176470 0.594061730 0.152872920 0.433387740 0.174479660 0.601233970 0.683066790 0.173398840 0.155781850 0.761652200 0.594263630 0.104821620 0.432974470 0.173340720 0.101215810 0.683464970 0.174819510 0.654703960 0.432709150 0.746539880 0.655903860 0.471683400 0.685683240 0.627167260 0.805400260 0.674668900 0.719082860 0.365513230 0.678766170 0.384762590 0.556909450 0.679916580 0.873674180 0.131532290 0.668850900 0.547697320 0.418024810 0.784501840 0.673387920 0.585966650 0.740634700 0.522088420 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) 0.84838025 0.30725799 0.06305672 0.84858492 0.38527812 0.44487081 0.09838475 0.30709504 0.19319007 0.09827937 0.38333444 0.31807678 0.85603382 0.54099090 0.43677484 0.10344281 0.53737204 0.30736998 0.85001517 0.45879783 0.06450676 0.84524857 0.22928926 0.44216231 0.09938616 0.45835876 0.19260827 0.09514596 0.22855672 0.31402700 0.33585631 0.65814272 0.52112172 0.84892475 0.30772570 0.56457756 0.84932434 0.38382855 0.93895103 0.09899551 0.30824256 0.69370136 0.09929236 0.38638209 0.81229201 0.85094208 0.53789166 0.94908866 0.10188635 0.54160383 0.82445494 0.84993525 0.46402668 0.56276392 0.84517109 0.22850853 0.94259142 0.09890961 0.46524418 0.69360164 0.09528796 0.22941865 0.81475720 0.34833797 0.30702579 0.06307907 0.34884100 0.38528443 0.44421795 0.59831116 0.30722125 0.19322103 0.59916254 0.38354132 0.31787528 0.35392421 0.53980673 0.43401312 0.60616558 0.53828072 0.30886627 0.35080443 0.45804592 0.06690682 0.34520667 0.22925275 0.44198438 0.60177380 0.45892271 0.19359702 0.59523260 0.22862856 0.31402108 0.34863051 0.30773643 0.56420382 0.34914181 0.38361572 0.93933669 0.59862290 0.30791245 0.69337448 0.59921794 0.38580032 0.81246450 0.35064497 0.53677908 0.95194619 0.59822468 0.54014790 0.82371853 0.34898883 0.46384806 0.56334427 0.34512009 0.22839432 0.94269958 0.59967979 0.46429973 0.69273066 0.59507088 0.22923547 0.81476575 0.60486925 0.65991683 0.73876688 0.35394731 0.59368567 0.51996125 0.11074590 0.58972519 0.21185986 0.33412658 0.17803881 0.54119988 0.08387729 0.17690271 0.21601833 0.36295161 0.58886694 0.04770860 0.12387909 0.59877449 0.75255634 0.33399221 0.17687405 0.04105576 0.08417948 0.17856034 0.71455392 0.85413879 0.59355576 0.52739914 0.61444817 0.59000647 0.21191191 0.83403589 0.17808016 0.54139443 0.58416414 0.17697273 0.21599578 0.86174209 0.59009942 0.04481426 0.59294723 0.59539646 0.74254694 0.83406297 0.17696369 0.04092629 0.58412248 0.17831620 0.71474098 0.01112538 0.59353383 0.15139883 0.93328208 0.17467724 0.60152762 0.18284224 0.17326364 0.15589086 0.26220417 0.59389961 0.10648961 0.02613294 0.62237805 0.73705002 0.93298354 0.17335267 0.10112191 0.18357831 0.17493653 0.65461561 0.93767182 0.62260460 0.51744033 0.51317647 0.59406173 0.15287292 0.43338774 0.17447966 0.60123397 0.68306679 0.17339884 0.15578185 0.76165220 0.59426363 0.10482162 0.43297447 0.17334072 0.10121581 0.68346497 0.17481951 0.65470396 0.43270915 0.74653988 0.65590386 0.47168340 0.68568324 0.62716726 0.80540026 0.67466890 0.71908286 0.36551323 0.67876617 0.38476259 0.55690945 0.67991658 0.87367418 0.13153229 0.66885090 0.54769732 0.41802481 0.78450184 0.67338792 0.58596665 0.74063470 0.52208842 position of ions in cartesian coordinates (Angst): 6.50122269 7.78167731 0.68336207 6.50279110 9.75763072 4.82118063 0.75393218 7.77755040 2.09365102 0.75312464 9.70840469 3.44708076 6.55987277 13.70124373 4.73344250 0.79269260 13.60959176 3.33104839 6.51375125 11.61960560 0.69907653 6.47722432 5.80702566 4.79182792 0.76160608 11.60848563 2.08734590 0.72911301 5.78847320 3.40319225 2.57370049 16.66825416 5.64753157 6.50539525 7.79352262 6.11847381 6.50845735 9.72091862 10.17565644 0.75861249 7.80661272 7.51782200 0.76088728 9.78559009 8.80301971 6.52085425 13.62275176 10.28552057 0.78076529 13.71676692 8.93483254 6.51313881 11.75203250 6.09881892 6.47663058 5.78725273 10.21510829 0.75795423 11.78286715 7.51674131 0.73020117 5.81030261 8.82973561 2.66934870 7.77579656 0.68360428 2.67320347 9.75779053 4.81410542 4.58491825 7.78074682 2.09398654 4.59144246 9.71364418 3.44489706 2.71215661 13.67125321 4.70351302 4.64510746 13.63260517 3.34726407 2.68824943 11.60056258 0.72508660 2.64535323 5.80610100 4.78989964 4.61145281 11.62276834 2.09806124 4.56132694 5.79029264 3.40312809 2.67159046 7.79379437 6.11442349 2.67550860 9.71552845 10.17983594 4.58730714 7.79825229 7.51427952 4.59186700 9.77085606 8.80488903 2.68702747 13.59457434 10.31648837 4.58425555 13.67989374 8.92685188 2.67433630 11.74750874 6.10510832 2.64468976 5.78436023 10.21628045 4.59540620 11.75894782 7.50730227 4.56008766 5.80566336 8.82982827 4.63517355 16.71318562 8.00620876 2.71233363 15.03580202 5.63495526 0.84865691 14.93549811 2.29598039 2.56044540 4.50904651 5.86512381 0.64276006 4.48027341 2.34104681 2.78133448 14.91376190 0.51703050 0.94929785 15.16468249 8.15564872 2.55941570 4.47954757 0.44493195 0.64507577 4.52225488 7.74380662 6.54535096 15.03251189 5.71556160 4.70857777 14.94262186 2.29654447 6.39130043 4.51009375 5.86723220 4.47650822 4.48204675 2.34080243 6.60361581 14.94497593 0.48566379 4.54381392 15.07912983 8.04717425 6.39150795 4.48181781 0.44352885 4.47618898 4.51607174 7.74583383 0.08525490 15.03195649 1.64074848 7.15183391 4.42391072 6.51891122 1.40113837 4.38810960 1.68942978 2.00929678 15.04122030 1.15405559 0.20025933 15.76247097 7.98760270 7.14954617 4.39036439 1.09588443 1.40677895 4.43047755 7.09423957 7.18547292 15.76820862 5.60763539 3.93252261 15.04532619 1.65672358 3.32109359 4.41890677 6.51572885 5.23440912 4.39153370 1.68824841 5.83661697 15.05043955 1.13597915 3.31792666 4.39006174 1.09690205 5.23746041 4.42751387 7.09519704 3.31589349 18.90701831 7.10820067 3.61455706 17.36575087 6.79677466 6.17186273 17.08679950 7.79288792 2.80096443 17.19056777 4.16977223 4.26765281 17.21970329 9.46823424 1.00794509 16.93945166 5.93553826 3.20336592 19.86845050 7.29767997 4.49032104 18.75746254 5.65800795 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2349 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2091192E+04 (-0.1161024E+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 = 22812.88838898 -Hartree energ DENC = -36992.74538003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72271590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00242629 eigenvalues EBANDS = -538.76371516 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.19178887 eV energy without entropy = 2091.18936258 energy(sigma->0) = 2091.19098011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2229652E+04 (-0.2140142E+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 = 22812.88838898 -Hartree energ DENC = -36992.74538003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72271590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00085188 eigenvalues EBANDS = -2768.41372746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.45979784 eV energy without entropy = -138.46064972 energy(sigma->0) = -138.46008180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3259313E+03 (-0.3214115E+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 = 22812.88838898 -Hartree energ DENC = -36992.74538003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72271590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02928420 eigenvalues EBANDS = -3094.31484819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.39105465 eV energy without entropy = -464.36177045 energy(sigma->0) = -464.38129325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1306543E+02 (-0.1301392E+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 = 22812.88838898 -Hartree energ DENC = -36992.74538003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72271590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02996857 eigenvalues EBANDS = -3107.37958920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.45648003 eV energy without entropy = -477.42651146 energy(sigma->0) = -477.44649051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4682274E+00 (-0.4679703E+00) number of electron 325.9999779 magnetization augmentation part 12.2549351 magnetization Broyden mixing: rms(total) = 0.43031E+01 rms(broyden)= 0.42998E+01 rms(prec ) = 0.45016E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -36992.74538003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72271590 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03001203 eigenvalues EBANDS = -3107.84777315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.92470744 eV energy without entropy = -477.89469542 energy(sigma->0) = -477.91470344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2889417E+02 (-0.1486070E+02) number of electron 325.9999858 magnetization augmentation part 8.4261261 magnetization Broyden mixing: rms(total) = 0.37802E+01 rms(broyden)= 0.37782E+01 rms(prec ) = 0.40825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5951 0.5951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37393.50583574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39646815 PAW double counting = 19930.77334880 -19262.01993134 entropy T*S EENTRO = -0.00057837 eigenvalues EBANDS = -2698.44426757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.03053288 eV energy without entropy = -449.02995451 energy(sigma->0) = -449.03034009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.4354887E+01 (-0.2402364E+02) number of electron 325.9999791 magnetization augmentation part 9.4414371 magnetization Broyden mixing: rms(total) = 0.20659E+01 rms(broyden)= 0.20634E+01 rms(prec ) = 0.21913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 1.1634 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37418.76877564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26324529 PAW double counting = 24008.59057663 -23338.55908019 entropy T*S EENTRO = -0.01841137 eigenvalues EBANDS = -2678.66323826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.38542036 eV energy without entropy = -453.36700898 energy(sigma->0) = -453.37928323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.6127129E+01 (-0.9510834E+00) number of electron 325.9999794 magnetization augmentation part 9.4669948 magnetization Broyden mixing: rms(total) = 0.12633E+01 rms(broyden)= 0.12631E+01 rms(prec ) = 0.13551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 0.4545 0.9827 1.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37464.86266647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61318458 PAW double counting = 29304.79165173 -28635.32323182 entropy T*S EENTRO = -0.04452377 eigenvalues EBANDS = -2630.20296881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.25829138 eV energy without entropy = -447.21376760 energy(sigma->0) = -447.24345012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1268189E+01 (-0.2245544E+01) number of electron 325.9999830 magnetization augmentation part 8.9164346 magnetization Broyden mixing: rms(total) = 0.10483E+01 rms(broyden)= 0.10422E+01 rms(prec ) = 0.10980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 1.9793 1.0102 0.3958 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37491.54657417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.07375809 PAW double counting = 34770.10010678 -34101.68678543 entropy T*S EENTRO = 0.00542909 eigenvalues EBANDS = -2606.70629994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99010238 eV energy without entropy = -445.99553147 energy(sigma->0) = -445.99191208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6374302E+00 (-0.3593424E+00) number of electron 325.9999829 magnetization augmentation part 8.9789424 magnetization Broyden mixing: rms(total) = 0.88854E+00 rms(broyden)= 0.88840E+00 rms(prec ) = 0.93732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 1.6095 0.9656 0.9656 0.4666 0.8429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37495.18898541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29587979 PAW double counting = 35079.78302135 -34411.07528622 entropy T*S EENTRO = 0.00414585 eigenvalues EBANDS = -2602.94171074 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35267219 eV energy without entropy = -445.35681803 energy(sigma->0) = -445.35405414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.7119624E+00 (-0.5300964E+00) number of electron 325.9999803 magnetization augmentation part 9.4155036 magnetization Broyden mixing: rms(total) = 0.55653E+00 rms(broyden)= 0.54930E+00 rms(prec ) = 0.63770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 2.1870 0.8240 0.8240 0.4599 0.8095 0.8095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37498.94092439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.97915733 PAW double counting = 34248.64689720 -33579.44931947 entropy T*S EENTRO = -0.04736157 eigenvalues EBANDS = -2598.59942210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.64070980 eV energy without entropy = -444.59334823 energy(sigma->0) = -444.62492261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4075422E+00 (-0.8206584E+00) number of electron 325.9999823 magnetization augmentation part 9.0414011 magnetization Broyden mixing: rms(total) = 0.54681E+00 rms(broyden)= 0.54314E+00 rms(prec ) = 0.59032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9889 2.1986 1.3885 1.0606 0.6279 0.6279 0.4393 0.5795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37501.54320444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19517777 PAW double counting = 35283.26898729 -34614.16921859 entropy T*S EENTRO = 0.00758912 eigenvalues EBANDS = -2597.57784633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.04825199 eV energy without entropy = -445.05584110 energy(sigma->0) = -445.05078169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.5164863E+00 (-0.3348650E-01) number of electron 325.9999822 magnetization augmentation part 9.0568625 magnetization Broyden mixing: rms(total) = 0.32174E+00 rms(broyden)= 0.32166E+00 rms(prec ) = 0.35761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 2.1634 2.1634 0.9083 0.9083 0.7022 0.4538 0.5628 0.5628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37502.44024791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40582877 PAW double counting = 35056.35325210 -34386.99551338 entropy T*S EENTRO = -0.01354125 eigenvalues EBANDS = -2596.61180721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.53176567 eV energy without entropy = -444.51822442 energy(sigma->0) = -444.52725192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1281668E-01 (-0.1827866E+00) number of electron 325.9999809 magnetization augmentation part 9.2995971 magnetization Broyden mixing: rms(total) = 0.37222E+00 rms(broyden)= 0.36922E+00 rms(prec ) = 0.41454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 2.2228 2.2228 0.8710 0.8710 0.6252 0.6252 0.5153 0.4489 0.4489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37499.18709719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22871132 PAW double counting = 34798.27194321 -34128.74542547 entropy T*S EENTRO = -0.04388206 eigenvalues EBANDS = -2599.81346199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51894899 eV energy without entropy = -444.47506693 energy(sigma->0) = -444.50432164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3414666E-01 (-0.1474711E-01) number of electron 325.9999813 magnetization augmentation part 9.2628034 magnetization Broyden mixing: rms(total) = 0.22180E+00 rms(broyden)= 0.22173E+00 rms(prec ) = 0.24543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 2.2098 2.2098 0.9161 0.9161 0.6351 0.6351 0.7097 0.4533 0.3975 0.3975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37497.54904037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23740509 PAW double counting = 34759.71222853 -34090.17845476 entropy T*S EENTRO = -0.03025870 eigenvalues EBANDS = -2601.44694531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48480233 eV energy without entropy = -444.45454363 energy(sigma->0) = -444.47471610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2541511E-01 (-0.3023080E-02) number of electron 325.9999811 magnetization augmentation part 9.2971530 magnetization Broyden mixing: rms(total) = 0.31608E+00 rms(broyden)= 0.31596E+00 rms(prec ) = 0.35311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 2.3844 2.3844 0.8801 0.8801 0.8388 0.8388 0.7904 0.7904 0.4605 0.4845 0.4845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37497.71728503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26563377 PAW double counting = 34780.28548766 -34110.76106757 entropy T*S EENTRO = -0.04075840 eigenvalues EBANDS = -2601.31249106 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51021744 eV energy without entropy = -444.46945904 energy(sigma->0) = -444.49663131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.4807060E-01 (-0.9776497E-02) number of electron 325.9999815 magnetization augmentation part 9.2230436 magnetization Broyden mixing: rms(total) = 0.10829E+00 rms(broyden)= 0.10700E+00 rms(prec ) = 0.11843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 2.2174 2.2174 2.0460 0.8183 0.8183 0.8470 0.8470 0.6820 0.6820 0.4592 0.4832 0.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37496.04703545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32386091 PAW double counting = 34782.42508362 -34112.89419741 entropy T*S EENTRO = -0.01439288 eigenvalues EBANDS = -2603.02572881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.46214684 eV energy without entropy = -444.44775396 energy(sigma->0) = -444.45734921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1183641E-01 (-0.7091721E-02) number of electron 325.9999818 magnetization augmentation part 9.1617859 magnetization Broyden mixing: rms(total) = 0.51734E-01 rms(broyden)= 0.50204E-01 rms(prec ) = 0.55662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0535 2.6076 2.6076 1.7517 0.8109 0.8109 0.8870 0.8495 0.8495 0.4580 0.5452 0.5452 0.4860 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37494.96669555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46081198 PAW double counting = 34873.32510476 -34203.84159698 entropy T*S EENTRO = -0.00373159 eigenvalues EBANDS = -2604.21813907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47398325 eV energy without entropy = -444.47025165 energy(sigma->0) = -444.47273938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.6005749E-02 (-0.7008510E-03) number of electron 325.9999818 magnetization augmentation part 9.1584526 magnetization Broyden mixing: rms(total) = 0.55097E-01 rms(broyden)= 0.55019E-01 rms(prec ) = 0.61533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 2.6778 2.6778 2.0100 0.9817 0.9817 0.8492 0.8492 0.7806 0.7806 0.4591 0.5651 0.5651 0.4757 0.4757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37493.69171315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43329954 PAW double counting = 34837.60373699 -34168.10205043 entropy T*S EENTRO = -0.00424581 eigenvalues EBANDS = -2605.48927933 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47998900 eV energy without entropy = -444.47574318 energy(sigma->0) = -444.47857372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2127440E-02 (-0.2007746E-03) number of electron 325.9999818 magnetization augmentation part 9.1604425 magnetization Broyden mixing: rms(total) = 0.65831E-01 rms(broyden)= 0.65806E-01 rms(prec ) = 0.73333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1095 2.6011 2.6011 2.4984 1.1557 1.1557 0.9359 0.9359 0.7348 0.7112 0.7112 0.4587 0.5912 0.5912 0.4805 0.4805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37492.78877321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41299797 PAW double counting = 34814.48740848 -34144.97907220 entropy T*S EENTRO = -0.00310794 eigenvalues EBANDS = -2606.38183272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48211643 eV energy without entropy = -444.47900849 energy(sigma->0) = -444.48108045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.1713130E-02 (-0.5294387E-03) number of electron 325.9999817 magnetization augmentation part 9.1744492 magnetization Broyden mixing: rms(total) = 0.23576E-01 rms(broyden)= 0.23270E-01 rms(prec ) = 0.26454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.7098 2.7098 2.5920 1.3791 1.3791 0.8681 0.8681 0.8218 0.8218 0.7077 0.7077 0.4589 0.4810 0.4810 0.5317 0.5317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37492.61839587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41023217 PAW double counting = 34798.44824084 -34128.93243169 entropy T*S EENTRO = -0.00967912 eigenvalues EBANDS = -2606.54863282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48040331 eV energy without entropy = -444.47072418 energy(sigma->0) = -444.47717693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2214076E-02 (-0.2641879E-03) number of electron 325.9999817 magnetization augmentation part 9.1815899 magnetization Broyden mixing: rms(total) = 0.19826E-01 rms(broyden)= 0.19722E-01 rms(prec ) = 0.21540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 2.9306 2.4092 2.4092 1.3915 1.3915 0.8746 0.8746 0.8049 0.8049 0.8245 0.7353 0.6528 0.4589 0.4819 0.4819 0.5307 0.5307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37492.40678833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40427298 PAW double counting = 34799.21915941 -34129.70252106 entropy T*S EENTRO = -0.00480530 eigenvalues EBANDS = -2606.76219827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48261738 eV energy without entropy = -444.47781208 energy(sigma->0) = -444.48101561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3295013E-03 (-0.6065529E-04) number of electron 325.9999817 magnetization augmentation part 9.1820469 magnetization Broyden mixing: rms(total) = 0.10717E-01 rms(broyden)= 0.10420E-01 rms(prec ) = 0.11440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 2.9047 2.4385 2.4385 1.4277 1.4277 0.8863 0.8863 0.7993 0.7993 0.8184 0.8184 0.5958 0.4588 0.4812 0.4812 0.5426 0.5426 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37492.25175275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41068049 PAW double counting = 34799.19572888 -34129.67867410 entropy T*S EENTRO = -0.01194070 eigenvalues EBANDS = -2606.91725189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48294688 eV energy without entropy = -444.47100618 energy(sigma->0) = -444.47896665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1018163E-02 (-0.3740752E-04) number of electron 325.9999817 magnetization augmentation part 9.1832674 magnetization Broyden mixing: rms(total) = 0.12975E-01 rms(broyden)= 0.12868E-01 rms(prec ) = 0.14036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 2.8076 2.8076 2.7146 1.4565 1.4565 1.4427 1.1192 0.9118 0.9118 0.8219 0.7782 0.7782 0.4806 0.4806 0.5682 0.5682 0.6267 0.4586 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37492.04454481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40468448 PAW double counting = 34803.52115366 -34134.00502800 entropy T*S EENTRO = -0.00652728 eigenvalues EBANDS = -2607.12396628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48396505 eV energy without entropy = -444.47743777 energy(sigma->0) = -444.48178929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1993370E-02 (-0.6190447E-04) number of electron 325.9999817 magnetization augmentation part 9.1865356 magnetization Broyden mixing: rms(total) = 0.11421E-01 rms(broyden)= 0.11407E-01 rms(prec ) = 0.12369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 4.3904 2.6555 2.4222 2.4222 1.4451 1.4451 0.9150 0.9150 0.9064 0.9064 0.9047 0.7644 0.7644 0.4806 0.4806 0.6779 0.5707 0.5707 0.4586 0.3561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37491.48764338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40298889 PAW double counting = 34808.67904597 -34139.16266680 entropy T*S EENTRO = -0.00686011 eigenvalues EBANDS = -2607.68108616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48595842 eV energy without entropy = -444.47909831 energy(sigma->0) = -444.48367171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.6586401E-03 (-0.2997302E-04) number of electron 325.9999817 magnetization augmentation part 9.1849991 magnetization Broyden mixing: rms(total) = 0.42505E-02 rms(broyden)= 0.40465E-02 rms(prec ) = 0.45290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 4.5966 2.7977 2.2681 2.2681 1.4775 1.4775 1.0760 1.0760 0.9207 0.9207 0.8069 0.8069 0.7938 0.4805 0.4805 0.5713 0.5713 0.6824 0.6824 0.4586 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37491.08283658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40794873 PAW double counting = 34813.07628680 -34143.56087424 entropy T*S EENTRO = -0.01041401 eigenvalues EBANDS = -2608.08699095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48661706 eV energy without entropy = -444.47620305 energy(sigma->0) = -444.48314572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2270088E-03 (-0.8373600E-05) number of electron 325.9999817 magnetization augmentation part 9.1862627 magnetization Broyden mixing: rms(total) = 0.56559E-02 rms(broyden)= 0.56509E-02 rms(prec ) = 0.64317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 4.8005 2.8659 2.2881 2.2881 1.5016 1.5016 0.9448 0.9448 0.9719 0.8949 0.8949 0.8394 0.8394 0.7448 0.7448 0.6615 0.4805 0.4805 0.4586 0.5705 0.5705 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.98193914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40397552 PAW double counting = 34808.97106715 -34139.45464738 entropy T*S EENTRO = -0.01030516 eigenvalues EBANDS = -2608.18525825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48684406 eV energy without entropy = -444.47653891 energy(sigma->0) = -444.48340901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.8402551E-04 (-0.1579196E-05) number of electron 325.9999817 magnetization augmentation part 9.1858081 magnetization Broyden mixing: rms(total) = 0.41162E-02 rms(broyden)= 0.41111E-02 rms(prec ) = 0.46577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 6.1311 2.7656 2.4035 2.1370 2.1370 1.4021 1.4021 1.0972 1.0972 0.9166 0.9166 0.9372 0.8210 0.8210 0.7641 0.7641 0.4805 0.4805 0.5715 0.5715 0.6886 0.4586 0.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.91392475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40435693 PAW double counting = 34809.32510618 -34139.80903017 entropy T*S EENTRO = -0.00964471 eigenvalues EBANDS = -2608.25405475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48692809 eV energy without entropy = -444.47728338 energy(sigma->0) = -444.48371319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.1709301E-03 (-0.9840650E-05) number of electron 325.9999817 magnetization augmentation part 9.1834542 magnetization Broyden mixing: rms(total) = 0.27081E-02 rms(broyden)= 0.26806E-02 rms(prec ) = 0.28962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 6.6301 3.0458 2.3507 2.2089 2.2089 1.4225 1.4225 1.1360 0.9113 0.9113 0.9397 0.9397 0.8607 0.8607 0.8452 0.7436 0.7436 0.4805 0.4805 0.5711 0.5711 0.4586 0.6792 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.73421013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40776402 PAW double counting = 34811.53281399 -34142.01853702 entropy T*S EENTRO = -0.00922503 eigenvalues EBANDS = -2608.43596803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48709902 eV energy without entropy = -444.47787399 energy(sigma->0) = -444.48402401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.4254362E-04 (-0.1419636E-05) number of electron 325.9999817 magnetization augmentation part 9.1833311 magnetization Broyden mixing: rms(total) = 0.14348E-02 rms(broyden)= 0.14274E-02 rms(prec ) = 0.15562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 6.7267 3.1522 2.3903 2.1969 2.1969 1.4134 1.4134 1.1764 1.1764 0.9190 0.9190 0.9209 0.9209 0.8588 0.8588 0.4805 0.4805 0.5712 0.5712 0.4586 0.7957 0.7259 0.7259 0.6442 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.66901572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40657175 PAW double counting = 34810.82456786 -34141.31047902 entropy T*S EENTRO = -0.00965294 eigenvalues EBANDS = -2608.49939669 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48714156 eV energy without entropy = -444.47748863 energy(sigma->0) = -444.48392392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1255526E-04 (-0.2792625E-06) number of electron 325.9999817 magnetization augmentation part 9.1834514 magnetization Broyden mixing: rms(total) = 0.17315E-02 rms(broyden)= 0.17310E-02 rms(prec ) = 0.18837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 7.0851 3.1514 2.3900 2.2401 2.2401 1.3831 1.3831 1.1941 1.0310 1.0310 0.9120 0.9120 0.9486 0.9486 0.9708 0.8639 0.8639 0.7507 0.7507 0.4805 0.4805 0.5711 0.5711 0.4586 0.6781 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.64758480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40565747 PAW double counting = 34810.17151258 -34140.65712391 entropy T*S EENTRO = -0.00950291 eigenvalues EBANDS = -2608.52037574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48715412 eV energy without entropy = -444.47765121 energy(sigma->0) = -444.48398648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1131717E-04 (-0.5287330E-06) number of electron 325.9999817 magnetization augmentation part 9.1837684 magnetization Broyden mixing: rms(total) = 0.68404E-03 rms(broyden)= 0.65189E-03 rms(prec ) = 0.69508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 7.2044 3.1485 2.3627 2.2358 2.2358 1.3649 1.3649 1.3183 1.3183 0.9342 0.9342 0.9259 0.9259 1.0417 0.9597 0.9597 0.4805 0.4805 0.5712 0.5712 0.4586 0.7753 0.7753 0.7715 0.7715 0.6395 0.3578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.62355185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40523904 PAW double counting = 34809.59783261 -34140.08315045 entropy T*S EENTRO = -0.01004700 eigenvalues EBANDS = -2608.54375096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48716544 eV energy without entropy = -444.47711843 energy(sigma->0) = -444.48381643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9071875E-05 (-0.2573634E-06) number of electron 325.9999817 magnetization augmentation part 9.1837684 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22812.88838898 -Hartree energ DENC = -37490.61576657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40509764 PAW double counting = 34809.64014339 -34140.12538045 entropy T*S EENTRO = -0.01014076 eigenvalues EBANDS = -2608.55139095 atomic energy EATOM = 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-.167E+02 -.444E+02 0.106E-02 -.292E-04 0.749E-02 0.197E+03 -.745E+03 0.392E+02 -.237E+03 0.757E+03 -.305E+02 0.408E+02 -.115E+02 -.860E+01 -.643E-02 -.281E-02 -.254E-02 0.892E+02 -.860E+03 -.122E+03 -.933E+02 0.906E+03 0.129E+03 0.362E+01 -.456E+02 -.670E+01 -.560E-02 0.127E-01 0.727E-02 -.179E+03 -.839E+03 0.229E+03 0.183E+03 0.848E+03 -.234E+03 -.413E+01 -.104E+02 0.499E+01 0.381E-02 0.196E-01 -.562E-02 ----------------------------------------------------------------------------------------------- -.727E+02 0.463E+02 0.197E+02 0.000E+00 -.114E-11 0.171E-12 0.727E+02 -.462E+02 -.197E+02 -.150E-01 -.605E-01 0.161E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50122 7.78168 0.68336 -0.002605 -0.010125 0.014287 6.50279 9.75763 4.82118 0.002960 -0.007705 0.011605 0.75393 7.77755 2.09365 -0.004240 -0.003500 -0.005718 0.75312 9.70840 3.44708 -0.002711 -0.015336 -0.013515 6.55987 13.70124 4.73344 -0.014550 0.003435 -0.029197 0.79269 13.60959 3.33105 -0.017348 0.009229 0.005125 6.51375 11.61961 0.69908 -0.016241 0.016037 -0.004532 6.47722 5.80703 4.79183 0.002644 0.002028 0.001233 0.76161 11.60849 2.08735 0.025091 0.029816 0.020873 0.72911 5.78847 3.40319 -0.000603 0.004576 -0.001888 2.57370 16.66825 5.64753 0.238548 0.029986 -0.199669 6.50540 7.79352 6.11847 -0.001958 -0.005521 -0.009984 6.50846 9.72092 10.17566 -0.003235 -0.025961 0.011250 0.75861 7.80661 7.51782 -0.004822 -0.007995 -0.003108 0.76089 9.78559 8.80302 0.011164 -0.001140 -0.006088 6.52085 13.62275 10.28552 0.006066 0.019500 -0.029201 0.78077 13.71677 8.93483 -0.009841 -0.009286 0.015621 6.51314 11.75203 6.09882 0.007568 -0.002140 0.027986 6.47663 5.78725 10.21511 0.000203 0.015301 0.008905 0.75795 11.78287 7.51674 0.008247 0.008616 -0.006020 0.73020 5.81030 8.82974 -0.002236 -0.006875 0.005555 2.66935 7.77580 0.68360 0.003233 0.004612 0.010225 2.67320 9.75779 4.81411 -0.000844 0.023823 0.020060 4.58492 7.78075 2.09399 0.005812 -0.003678 -0.009664 4.59144 9.71364 3.44490 0.002085 -0.022413 -0.008917 2.71216 13.67125 4.70351 0.005456 0.061445 0.025380 4.64511 13.63261 3.34726 0.005547 0.007121 0.008173 2.68825 11.60056 0.72509 0.006200 0.028673 -0.038618 2.64535 5.80610 4.78990 0.003469 -0.005943 -0.002571 4.61145 11.62277 2.09806 -0.020830 0.027384 0.036629 4.56133 5.79029 3.40313 0.006711 0.011082 -0.004515 2.67159 7.79379 6.11442 0.004976 0.001321 -0.003417 2.67551 9.71553 10.17984 0.009554 -0.006364 0.015284 4.58731 7.79825 7.51428 0.005341 0.000713 0.004269 4.59187 9.77086 8.80489 -0.010286 0.009718 -0.009094 2.68703 13.59457 10.31649 -0.009698 0.025639 -0.001223 4.58426 13.67989 8.92685 -0.028187 0.068432 -0.033913 2.67434 11.74751 6.10511 -0.000256 -0.003624 0.017709 2.64469 5.78436 10.21628 0.002545 0.005576 0.006830 4.59541 11.75895 7.50730 -0.004962 0.020436 -0.009297 4.56009 5.80566 8.82983 0.006384 -0.001431 0.004145 4.63517 16.71319 8.00621 0.012041 0.051114 -0.305523 2.71233 15.03580 5.63496 -0.009151 -0.107990 -0.061489 0.84866 14.93550 2.29598 0.020073 -0.021521 0.033735 2.56045 4.50905 5.86512 0.001360 -0.000854 0.004987 0.64276 4.48027 2.34105 0.003417 0.002949 0.000161 2.78133 14.91376 0.51703 0.017327 -0.019453 -0.031329 0.94930 15.16468 8.15565 0.154613 -0.099966 0.032798 2.55942 4.47955 0.44493 0.002078 -0.001887 -0.000032 0.64508 4.52225 7.74381 0.000402 0.001071 -0.002985 6.54535 15.03251 5.71556 -0.001052 0.009588 -0.010073 4.70858 14.94262 2.29654 0.022483 -0.022050 0.032386 6.39130 4.51009 5.86723 0.002553 0.002215 0.003761 4.47651 4.48205 2.34080 0.002421 0.009357 -0.000312 6.60362 14.94498 0.48566 0.005797 -0.015485 -0.031728 4.54381 15.07913 8.04717 -0.036921 -0.072194 -0.016989 6.39151 4.48182 0.44353 0.003298 0.010484 -0.002245 4.47619 4.51607 7.74583 0.001256 -0.000075 -0.003082 0.08525 15.03196 1.64075 -0.013749 0.007083 0.005925 7.15183 4.42391 6.51891 0.001937 -0.000736 -0.001374 1.40114 4.38811 1.68943 0.002042 0.000912 0.003266 2.00930 15.04122 1.15406 -0.008879 -0.004507 0.012901 0.20026 15.76247 7.98760 -0.191106 0.106240 -0.024279 7.14955 4.39036 1.09588 0.000448 0.002974 -0.005053 1.40678 4.43048 7.09424 0.002378 0.002774 0.001601 7.18547 15.76821 5.60764 -0.046849 -0.026121 -0.020640 3.93252 15.04533 1.65672 -0.013193 0.003635 0.004348 3.32109 4.41891 6.51573 0.001972 0.004616 -0.000407 5.23441 4.39153 1.68825 -0.000575 0.000087 0.004386 5.83662 15.05044 1.13598 -0.012478 0.015858 0.027211 3.31793 4.39006 1.09690 0.000133 -0.001068 -0.003316 5.23746 4.42751 7.09520 0.002251 -0.000580 0.002458 3.31589 18.90702 7.10820 -0.181745 1.316271 0.216254 3.61456 17.36575 6.79677 0.360711 0.190356 -0.434464 6.17186 17.08680 7.79289 0.227019 0.049366 -0.017609 2.80096 17.19057 4.16977 -0.029661 -0.005750 -0.192093 4.26765 17.21970 9.46823 -0.103875 0.132211 0.023149 1.00795 16.93945 5.93554 0.048641 0.121629 0.055517 3.20337 19.86845 7.29768 -0.544488 -0.238393 0.642360 4.49032 18.75746 5.65801 0.082720 -1.697622 0.216827 ----------------------------------------------------------------------------------- total drift: -0.015566 0.023206 -0.016148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4871745078 eV energy without entropy= -444.4770337480 energy(sigma->0) = -444.48379425 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.926 0.061 1.711 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.717 5 0.705 0.923 0.164 1.792 6 0.710 0.926 0.152 1.787 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.625 0.950 0.483 2.058 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.710 0.925 0.151 1.787 17 0.705 0.923 0.165 1.793 18 0.725 0.920 0.056 1.701 19 0.706 0.916 0.149 1.771 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.924 0.057 1.705 23 0.723 0.925 0.061 1.709 24 0.724 0.924 0.057 1.705 25 0.723 0.932 0.062 1.717 26 0.704 0.915 0.166 1.786 27 0.710 0.921 0.152 1.783 28 0.725 0.941 0.060 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.710 0.928 0.152 1.791 37 0.704 0.914 0.164 1.782 38 0.725 0.919 0.055 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.624 0.951 0.487 2.062 43 1.238 2.969 0.005 4.212 44 1.247 2.935 0.009 4.191 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 1.245 2.945 0.010 4.200 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 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 1.247 2.935 0.009 4.191 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.139 74 0.999 2.068 0.007 3.074 75 1.473 3.755 0.005 5.234 76 1.475 3.751 0.006 5.232 77 1.475 3.750 0.006 5.230 78 1.472 3.755 0.005 5.232 79 1.470 3.747 0.007 5.224 80 1.499 3.570 0.001 5.070 -------------------------------------------------- tot 61.82 110.36 5.01 177.19 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 798.392 User time (sec): 796.608 System time (sec): 1.784 Elapsed time (sec): 798.475 Maximum memory used (kb): 1596420. Average memory used (kb): N/A Minor page faults: 174166 Major page faults: 0 Voluntary context switches: 8761