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 16:31:38 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.338 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 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 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.361 0.593 0.519- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.747- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.025 0.622 0.737- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.520- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.724 0.640- 74 1.04 74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68 75 0.804 0.674 0.722- 42 1.61 76 0.377 0.680 0.391- 11 1.59 77 0.560 0.681 0.877- 42 1.60 78 0.132 0.670 0.545- 11 1.62 79 0.435 0.792 0.659- 80 1.65 80 0.571 0.780 0.544- 79 1.65 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848134070 0.306897690 0.063226740 0.848420950 0.385103380 0.444709730 0.098006900 0.306846800 0.193001030 0.098242470 0.383056500 0.317904300 0.854597190 0.540995510 0.435531850 0.103660530 0.537379100 0.308424420 0.849302940 0.458318900 0.065028360 0.844600860 0.229087750 0.442039520 0.099474630 0.458331460 0.192993240 0.094537730 0.228388570 0.314139820 0.337651950 0.656950790 0.524723720 0.848381720 0.307511070 0.564445310 0.849134210 0.383353390 0.939018240 0.098370630 0.307791190 0.693477640 0.099266520 0.385850190 0.812255740 0.849316790 0.537152630 0.948540210 0.099248130 0.541023600 0.823299420 0.849984330 0.463999380 0.562604690 0.844662360 0.228325640 0.942664720 0.098849850 0.464751330 0.693202970 0.094687910 0.229140450 0.814993290 0.348006930 0.306877810 0.063265550 0.348643780 0.384981480 0.444387490 0.598068720 0.306843960 0.192856930 0.598812470 0.382985160 0.317794830 0.355096100 0.539242900 0.433032310 0.605516930 0.537732140 0.308278060 0.349788800 0.458162140 0.065986070 0.344657470 0.228937930 0.441944860 0.600163970 0.458479650 0.193533840 0.594638090 0.228418700 0.314029210 0.348233740 0.307363820 0.564381930 0.349022630 0.383402740 0.939407270 0.598296220 0.307679820 0.693331320 0.599007910 0.385621910 0.812352920 0.347763960 0.536665220 0.950263490 0.596728170 0.539139130 0.824408480 0.349270300 0.463704420 0.563310230 0.344595300 0.228301230 0.942760260 0.599821010 0.464061580 0.692456720 0.594610880 0.229087090 0.815013630 0.601708650 0.658315710 0.742332600 0.360710700 0.593153720 0.519110960 0.111572830 0.589632470 0.212286430 0.333721380 0.177714860 0.541358070 0.083484580 0.176715510 0.215995030 0.361822580 0.588681560 0.046330570 0.120908680 0.597921540 0.746990100 0.333553110 0.176698790 0.041078060 0.083741010 0.178218940 0.714752250 0.847852580 0.595042880 0.521747670 0.613880110 0.589406860 0.210894640 0.833610320 0.177936690 0.541625900 0.583699450 0.176731940 0.215918070 0.861906380 0.589366290 0.044473720 0.592918310 0.594153640 0.742751240 0.833727470 0.176748960 0.041047840 0.583627620 0.178131920 0.714877580 0.011862430 0.593213630 0.151879690 0.932887820 0.174670730 0.601789360 0.182496780 0.173255070 0.155848590 0.261893560 0.593315640 0.105994510 0.024554600 0.622305650 0.736784040 0.932643730 0.173340010 0.101314640 0.183109970 0.174813770 0.654720270 0.942315780 0.621078400 0.520157730 0.512925650 0.593303290 0.151534300 0.432893090 0.174431250 0.601578360 0.682642150 0.173291290 0.155699240 0.762122610 0.593556960 0.104829030 0.432549310 0.173264740 0.101255600 0.682977100 0.174802390 0.654793310 0.455901780 0.723778350 0.639849980 0.461732700 0.682948000 0.637221800 0.803745460 0.673739400 0.721585620 0.376628610 0.679938800 0.390515870 0.559861880 0.680975170 0.876661150 0.132031260 0.669523170 0.544699270 0.435147080 0.792309860 0.658566200 0.571397480 0.780062320 0.544381710 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) 0.84813407 0.30689769 0.06322674 0.84842095 0.38510338 0.44470973 0.09800690 0.30684680 0.19300103 0.09824247 0.38305650 0.31790430 0.85459719 0.54099551 0.43553185 0.10366053 0.53737910 0.30842442 0.84930294 0.45831890 0.06502836 0.84460086 0.22908775 0.44203952 0.09947463 0.45833146 0.19299324 0.09453773 0.22838857 0.31413982 0.33765195 0.65695079 0.52472372 0.84838172 0.30751107 0.56444531 0.84913421 0.38335339 0.93901824 0.09837063 0.30779119 0.69347764 0.09926652 0.38585019 0.81225574 0.84931679 0.53715263 0.94854021 0.09924813 0.54102360 0.82329942 0.84998433 0.46399938 0.56260469 0.84466236 0.22832564 0.94266472 0.09884985 0.46475133 0.69320297 0.09468791 0.22914045 0.81499329 0.34800693 0.30687781 0.06326555 0.34864378 0.38498148 0.44438749 0.59806872 0.30684396 0.19285693 0.59881247 0.38298516 0.31779483 0.35509610 0.53924290 0.43303231 0.60551693 0.53773214 0.30827806 0.34978880 0.45816214 0.06598607 0.34465747 0.22893793 0.44194486 0.60016397 0.45847965 0.19353384 0.59463809 0.22841870 0.31402921 0.34823374 0.30736382 0.56438193 0.34902263 0.38340274 0.93940727 0.59829622 0.30767982 0.69333132 0.59900791 0.38562191 0.81235292 0.34776396 0.53666522 0.95026349 0.59672817 0.53913913 0.82440848 0.34927030 0.46370442 0.56331023 0.34459530 0.22830123 0.94276026 0.59982101 0.46406158 0.69245672 0.59461088 0.22908709 0.81501363 0.60170865 0.65831571 0.74233260 0.36071070 0.59315372 0.51911096 0.11157283 0.58963247 0.21228643 0.33372138 0.17771486 0.54135807 0.08348458 0.17671551 0.21599503 0.36182258 0.58868156 0.04633057 0.12090868 0.59792154 0.74699010 0.33355311 0.17669879 0.04107806 0.08374101 0.17821894 0.71475225 0.84785258 0.59504288 0.52174767 0.61388011 0.58940686 0.21089464 0.83361032 0.17793669 0.54162590 0.58369945 0.17673194 0.21591807 0.86190638 0.58936629 0.04447372 0.59291831 0.59415364 0.74275124 0.83372747 0.17674896 0.04104784 0.58362762 0.17813192 0.71487758 0.01186243 0.59321363 0.15187969 0.93288782 0.17467073 0.60178936 0.18249678 0.17325507 0.15584859 0.26189356 0.59331564 0.10599451 0.02455460 0.62230565 0.73678404 0.93264373 0.17334001 0.10131464 0.18310997 0.17481377 0.65472027 0.94231578 0.62107840 0.52015773 0.51292565 0.59330329 0.15153430 0.43289309 0.17443125 0.60157836 0.68264215 0.17329129 0.15569924 0.76212261 0.59355696 0.10482903 0.43254931 0.17326474 0.10125560 0.68297710 0.17480239 0.65479331 0.45590178 0.72377835 0.63984998 0.46173270 0.68294800 0.63722180 0.80374546 0.67373940 0.72158562 0.37662861 0.67993880 0.39051587 0.55986188 0.68097517 0.87666115 0.13203126 0.66952317 0.54469927 0.43514708 0.79230986 0.65856620 0.57139748 0.78006232 0.54438171 position of ions in cartesian coordinates (Angst): 6.49933619 7.77255228 0.68520462 6.50153458 9.75320522 4.81943497 0.75103668 7.77126343 2.09160234 0.75284187 9.70136553 3.44521155 6.54886373 13.70136049 4.71997190 0.79436101 13.60977056 3.34247563 6.50829336 11.60747613 0.70472924 6.47226085 5.80192217 4.79049721 0.76228404 11.60779422 2.09151792 0.72445208 5.78421460 3.40441491 2.58746066 16.63806710 5.68656738 6.50123396 7.78808686 6.11704058 6.50700036 9.70888463 10.17638481 0.75382397 7.79518124 7.51539749 0.76068927 9.77211908 8.80262664 6.50839949 13.60403494 10.27957688 0.76054835 13.70207190 8.92230987 6.51351492 11.75134110 6.09709330 6.47273213 5.78262082 10.21590266 0.75749629 11.77038513 7.51242082 0.72560292 5.80325686 8.83229418 2.66681191 7.77204879 0.68562521 2.67169215 9.75011796 4.81594277 4.58306041 7.77119150 2.09004069 4.58875984 9.69955876 3.44402520 2.72113692 13.65697353 4.69288373 4.64013679 13.61871172 3.34088949 2.68046655 11.60350599 0.71510820 2.64114466 5.79812780 4.78947135 4.59911652 11.61154731 2.09737654 4.55677115 5.78497768 3.40321620 2.66854997 7.78435758 6.11635371 2.67459532 9.71013447 10.18060083 4.58480376 7.79236066 7.51381178 4.59025752 9.76633762 8.80367981 2.66495000 13.59169069 10.29825251 4.57278764 13.65434543 8.93432904 2.67649324 11.74387088 6.10473942 2.64066824 5.78200261 10.21693806 4.59648838 11.75291639 7.50433351 4.55656263 5.80190546 8.83251461 4.61095356 16.67263533 8.04485139 2.76416217 15.02232974 5.62574044 0.85499375 14.93314986 2.30060324 2.55734031 4.50084209 5.86683816 0.63975068 4.47553235 2.34079430 2.77268261 14.90906692 0.50209643 0.92653531 15.14308051 8.09532593 2.55605084 4.47510890 0.44517362 0.64171573 4.51360852 7.74595597 6.49717911 15.07017499 5.65431515 4.70422467 14.92743602 2.28552005 6.38803924 4.50646020 5.86974070 4.47294726 4.47594846 2.33996026 6.60487478 14.92640853 0.48197327 4.54359230 15.04765392 8.04938830 6.38893698 4.47637951 0.44484611 4.47239681 4.51140463 7.74731420 0.09090299 15.02384704 1.64595969 7.14881265 4.42374584 6.52174776 1.39849107 4.38789255 1.68897169 2.00691654 15.02643056 1.14869006 0.18816436 15.76063735 7.98472021 7.14694217 4.39004376 1.09797310 1.40319001 4.42736850 7.09537379 7.22106005 15.72955577 5.63708456 3.93060055 15.02611778 1.64221661 3.31730304 4.41768072 6.51946110 5.23115506 4.38880987 1.68735315 5.84022177 15.03254228 1.13605945 3.31466862 4.38813746 1.09733326 5.23372182 4.42708029 7.09616535 3.49362093 18.33055525 6.93422059 3.53830385 17.29647764 6.90573832 6.15918183 17.06325879 7.82001098 2.88614270 17.22026604 4.23212202 4.29027757 17.24651335 9.50060481 1.01176875 16.95647771 5.90304761 3.33457559 20.06619798 7.13705314 4.37867603 19.75601433 5.89960613 -------------------------------------------------------------------------------------------------------- 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 810202. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9187. 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 2340 Maximum index for augmentation-charges 4217 (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) : 0.2097216E+04 (-0.1159955E+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 = 22057.71261269 -Hartree energ DENC = -36240.45224663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78491813 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02676947 eigenvalues EBANDS = -529.94343979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.21596676 eV energy without entropy = 2097.18919729 energy(sigma->0) = 2097.20704360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236972E+04 (-0.2149614E+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 = 22057.71261269 -Hartree energ DENC = -36240.45224663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78491813 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00523896 eigenvalues EBANDS = -2766.89371708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.75584104 eV energy without entropy = -139.76108000 energy(sigma->0) = -139.75758736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3223048E+03 (-0.3184927E+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 = 22057.71261269 -Hartree energ DENC = -36240.45224663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78491813 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00398453 eigenvalues EBANDS = -3089.19723562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.06061401 eV energy without entropy = -462.06459854 energy(sigma->0) = -462.06194219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1365821E+02 (-0.1347457E+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 = 22057.71261269 -Hartree energ DENC = -36240.45224663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78491813 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02951769 eigenvalues EBANDS = -3102.82194185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.71882246 eV energy without entropy = -475.68930477 energy(sigma->0) = -475.70898323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4892237E+00 (-0.4888646E+00) number of electron 325.9999749 magnetization augmentation part 12.3543819 magnetization Broyden mixing: rms(total) = 0.43404E+01 rms(broyden)= 0.43373E+01 rms(prec ) = 0.45460E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36240.45224663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78491813 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02980416 eigenvalues EBANDS = -3103.31087909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.20804617 eV energy without entropy = -476.17824201 energy(sigma->0) = -476.19811145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1963999E+02 (-0.1944330E+02) number of electron 325.9999796 magnetization augmentation part 7.8863250 magnetization Broyden mixing: rms(total) = 0.40906E+01 rms(broyden)= 0.40888E+01 rms(prec ) = 0.44891E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5428 0.5428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36627.86404434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.09854791 PAW double counting = 19957.69334446 -19289.30806361 entropy T*S EENTRO = 0.01935054 eigenvalues EBANDS = -2716.80167992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.56805806 eV energy without entropy = -456.58740859 energy(sigma->0) = -456.57450823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4272814E+01 (-0.4272071E+01) number of electron 325.9999778 magnetization augmentation part 9.6055004 magnetization Broyden mixing: rms(total) = 0.21897E+01 rms(broyden)= 0.21873E+01 rms(prec ) = 0.23316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7635 1.1618 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36666.46012525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51790080 PAW double counting = 23600.99471723 -22930.56400358 entropy T*S EENTRO = -0.02188582 eigenvalues EBANDS = -2674.35633457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.29524428 eV energy without entropy = -452.27335846 energy(sigma->0) = -452.28794901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6952047E+01 (-0.9772015E+00) number of electron 325.9999768 magnetization augmentation part 9.4957259 magnetization Broyden mixing: rms(total) = 0.11241E+01 rms(broyden)= 0.11233E+01 rms(prec ) = 0.12177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 0.3921 0.9574 1.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36711.74695758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36411890 PAW double counting = 29096.98541572 -28427.48145081 entropy T*S EENTRO = -0.06321623 eigenvalues EBANDS = -2625.99559404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34319713 eV energy without entropy = -445.27998090 energy(sigma->0) = -445.32212505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9279824E+00 (-0.3555994E+01) number of electron 325.9999746 magnetization augmentation part 8.9026519 magnetization Broyden mixing: rms(total) = 0.99272E+00 rms(broyden)= 0.98442E+00 rms(prec ) = 0.10304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 1.8274 0.9715 0.3815 0.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36740.02446880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.97347544 PAW double counting = 34339.13828587 -33670.52423486 entropy T*S EENTRO = 0.02851429 eigenvalues EBANDS = -2603.45723834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.27117950 eV energy without entropy = -446.29969380 energy(sigma->0) = -446.28068427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6770559E+00 (-0.1434243E+00) number of electron 325.9999750 magnetization augmentation part 8.8927350 magnetization Broyden mixing: rms(total) = 0.85160E+00 rms(broyden)= 0.85126E+00 rms(prec ) = 0.89533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.3043 1.3043 0.4010 1.1799 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36741.82682811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08316863 PAW double counting = 34452.32220835 -33783.44894967 entropy T*S EENTRO = 0.00435069 eigenvalues EBANDS = -2601.32256042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59412364 eV energy without entropy = -445.59847433 energy(sigma->0) = -445.59557387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1321900E+01 (-0.2300101E+00) number of electron 325.9999754 magnetization augmentation part 9.1416650 magnetization Broyden mixing: rms(total) = 0.22711E+00 rms(broyden)= 0.22569E+00 rms(prec ) = 0.23716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 2.3978 1.5898 1.1231 0.4009 0.7580 0.7580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36744.64422863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.56746797 PAW double counting = 33808.77509292 -33139.12588148 entropy T*S EENTRO = -0.02254295 eigenvalues EBANDS = -2597.41661801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27222327 eV energy without entropy = -444.24968032 energy(sigma->0) = -444.26470895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1210171E+01 (-0.6907956E+00) number of electron 325.9999779 magnetization augmentation part 9.7252515 magnetization Broyden mixing: rms(total) = 0.13584E+01 rms(broyden)= 0.13509E+01 rms(prec ) = 0.14819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 2.3402 1.1509 1.1509 0.7846 0.7846 0.3970 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36761.79934544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70383277 PAW double counting = 34623.89697783 -33954.14618201 entropy T*S EENTRO = -0.00656071 eigenvalues EBANDS = -2582.72560367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48239434 eV energy without entropy = -445.47583362 energy(sigma->0) = -445.48020743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1327483E+01 (-0.3625373E-01) number of electron 325.9999753 magnetization augmentation part 9.1358458 magnetization Broyden mixing: rms(total) = 0.15159E+00 rms(broyden)= 0.10426E+00 rms(prec ) = 0.11070E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9468 2.3145 1.1393 1.1393 0.8675 0.7413 0.7413 0.4004 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36757.92614017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11737045 PAW double counting = 34887.25207020 -34217.69364406 entropy T*S EENTRO = -0.02545497 eigenvalues EBANDS = -2585.47360004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15491170 eV energy without entropy = -444.12945672 energy(sigma->0) = -444.14642671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1847149E+00 (-0.1841723E-01) number of electron 325.9999752 magnetization augmentation part 9.0916088 magnetization Broyden mixing: rms(total) = 0.13121E+00 rms(broyden)= 0.12832E+00 rms(prec ) = 0.14293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 2.2891 1.4165 1.0994 0.9049 0.9049 0.7814 0.7814 0.3989 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36760.09304349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10243250 PAW double counting = 34925.20145081 -34255.67422133 entropy T*S EENTRO = -0.02854465 eigenvalues EBANDS = -2583.44218735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33962661 eV energy without entropy = -444.31108196 energy(sigma->0) = -444.33011172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3547244E-02 (-0.9453501E-03) number of electron 325.9999753 magnetization augmentation part 9.1112888 magnetization Broyden mixing: rms(total) = 0.90653E-01 rms(broyden)= 0.90615E-01 rms(prec ) = 0.10114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.3588 1.4007 1.4007 1.0612 1.0612 0.8052 0.8052 0.3992 0.6696 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36762.41625468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17725938 PAW double counting = 34910.51573083 -34240.96559178 entropy T*S EENTRO = -0.02796567 eigenvalues EBANDS = -2581.21374434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33607936 eV energy without entropy = -444.30811369 energy(sigma->0) = -444.32675747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.3389343E-02 (-0.3947921E-02) number of electron 325.9999755 magnetization augmentation part 9.1475925 magnetization Broyden mixing: rms(total) = 0.22703E-01 rms(broyden)= 0.21233E-01 rms(prec ) = 0.24213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 2.2811 2.2811 0.8800 0.8800 1.3475 1.0439 1.0439 0.7156 0.7156 0.3991 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36765.62847343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25646424 PAW double counting = 34896.49510866 -34226.92129636 entropy T*S EENTRO = -0.01902452 eigenvalues EBANDS = -2578.10995551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33269002 eV energy without entropy = -444.31366550 energy(sigma->0) = -444.32634852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6300432E-02 (-0.5062116E-03) number of electron 325.9999755 magnetization augmentation part 9.1415096 magnetization Broyden mixing: rms(total) = 0.25316E-01 rms(broyden)= 0.25315E-01 rms(prec ) = 0.28190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 2.7443 2.3320 1.2017 1.2017 0.9160 0.9160 0.3992 0.7457 0.7457 0.7997 0.7997 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36767.84741140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32524777 PAW double counting = 34894.00883731 -34224.43418841 entropy T*S EENTRO = -0.01978016 eigenvalues EBANDS = -2575.96618246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33899045 eV energy without entropy = -444.31921030 energy(sigma->0) = -444.33239707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1706328E-02 (-0.2016304E-03) number of electron 325.9999755 magnetization augmentation part 9.1447233 magnetization Broyden mixing: rms(total) = 0.10587E-01 rms(broyden)= 0.10463E-01 rms(prec ) = 0.12006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 2.6175 2.3699 0.9926 0.9926 1.1818 1.1818 0.9391 0.9391 0.3991 0.7036 0.7036 0.6662 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36769.52890694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36706696 PAW double counting = 34893.85855476 -34224.28407351 entropy T*S EENTRO = -0.01889302 eigenvalues EBANDS = -2574.32893194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34069678 eV energy without entropy = -444.32180376 energy(sigma->0) = -444.33439911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1530405E-02 (-0.1166139E-03) number of electron 325.9999755 magnetization augmentation part 9.1436148 magnetization Broyden mixing: rms(total) = 0.16171E-01 rms(broyden)= 0.16166E-01 rms(prec ) = 0.17930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.6581 2.1217 2.1217 1.0496 1.0496 0.9045 0.9045 0.9597 0.9597 0.7172 0.7172 0.3992 0.6321 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36770.12596034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37352327 PAW double counting = 34896.05601809 -34226.48368867 entropy T*S EENTRO = -0.01932339 eigenvalues EBANDS = -2573.73728305 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34222719 eV energy without entropy = -444.32290380 energy(sigma->0) = -444.33578606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1071521E-02 (-0.1882618E-04) number of electron 325.9999755 magnetization augmentation part 9.1416501 magnetization Broyden mixing: rms(total) = 0.18247E-01 rms(broyden)= 0.18245E-01 rms(prec ) = 0.20108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 2.9203 2.3957 2.1127 1.4547 1.0919 1.0919 0.9474 0.9474 0.8938 0.8938 0.7235 0.7235 0.3992 0.6487 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36771.04372103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39408618 PAW double counting = 34903.96362230 -34234.39693115 entropy T*S EENTRO = -0.01939033 eigenvalues EBANDS = -2572.83545158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34329871 eV energy without entropy = -444.32390838 energy(sigma->0) = -444.33683527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1755415E-02 (-0.6587419E-04) number of electron 325.9999755 magnetization augmentation part 9.1515141 magnetization Broyden mixing: rms(total) = 0.77094E-02 rms(broyden)= 0.73673E-02 rms(prec ) = 0.82632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 2.9728 2.9728 1.9860 1.3904 0.9606 0.9606 1.0193 1.0193 1.0752 0.9232 0.9232 0.3992 0.7014 0.7014 0.6431 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36772.36437401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39844711 PAW double counting = 34893.60315558 -34224.03017821 entropy T*S EENTRO = -0.01855681 eigenvalues EBANDS = -2571.52803469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34505412 eV energy without entropy = -444.32649731 energy(sigma->0) = -444.33886852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7368621E-03 (-0.1876162E-04) number of electron 325.9999755 magnetization augmentation part 9.1505517 magnetization Broyden mixing: rms(total) = 0.33096E-02 rms(broyden)= 0.33088E-02 rms(prec ) = 0.38124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 3.7009 2.5512 2.1630 1.3138 1.3138 1.0151 1.0151 1.0046 1.0046 0.9970 0.9970 0.3992 0.2416 0.7116 0.7116 0.7143 0.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36772.72093960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39586557 PAW double counting = 34891.69272642 -34222.12006067 entropy T*S EENTRO = -0.01853251 eigenvalues EBANDS = -2571.16933710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34579099 eV energy without entropy = -444.32725848 energy(sigma->0) = -444.33961348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.5054278E-03 (-0.1288587E-04) number of electron 325.9999755 magnetization augmentation part 9.1514787 magnetization Broyden mixing: rms(total) = 0.49388E-02 rms(broyden)= 0.49359E-02 rms(prec ) = 0.54665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 3.8345 2.6045 1.9764 1.3901 1.3901 0.9670 0.9670 1.0519 1.0519 0.2416 0.3992 0.8966 0.8966 0.7089 0.7089 0.8085 0.8085 0.6697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.17222265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39914012 PAW double counting = 34892.77793283 -34223.20548710 entropy T*S EENTRO = -0.01853694 eigenvalues EBANDS = -2570.72160957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34629641 eV energy without entropy = -444.32775947 energy(sigma->0) = -444.34011743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1344171E-03 (-0.8825283E-06) number of electron 325.9999755 magnetization augmentation part 9.1510923 magnetization Broyden mixing: rms(total) = 0.38751E-02 rms(broyden)= 0.38745E-02 rms(prec ) = 0.43130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 4.9268 2.4905 2.3162 1.7314 1.7314 1.0240 1.0240 1.0905 1.0905 0.9628 0.9628 0.2416 0.3992 0.9206 0.9206 0.7131 0.7131 0.7807 0.6694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.30305926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39922892 PAW double counting = 34893.54720575 -34223.97429126 entropy T*S EENTRO = -0.01854434 eigenvalues EBANDS = -2570.59145755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34643083 eV energy without entropy = -444.32788649 energy(sigma->0) = -444.34024939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2765285E-03 (-0.7367652E-05) number of electron 325.9999755 magnetization augmentation part 9.1497751 magnetization Broyden mixing: rms(total) = 0.15921E-02 rms(broyden)= 0.15738E-02 rms(prec ) = 0.17813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 5.0936 2.5790 2.2110 2.2110 1.5056 1.0115 1.0115 1.0793 1.0793 0.9660 0.9660 0.2416 0.3992 0.9387 0.8596 0.8596 0.7068 0.7068 0.6688 0.6688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.63393173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40239540 PAW double counting = 34896.66679641 -34227.09370413 entropy T*S EENTRO = -0.01857187 eigenvalues EBANDS = -2570.26417834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34670736 eV energy without entropy = -444.32813549 energy(sigma->0) = -444.34051674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4631573E-04 (-0.7201425E-06) number of electron 325.9999755 magnetization augmentation part 9.1500574 magnetization Broyden mixing: rms(total) = 0.20012E-02 rms(broyden)= 0.20011E-02 rms(prec ) = 0.22333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 5.6256 2.9612 2.5603 1.8613 1.8613 1.0336 1.0336 1.1465 1.1465 0.9711 0.9711 0.2416 0.3992 0.9921 0.9921 0.7105 0.7105 0.8916 0.8916 0.6746 0.7210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.65959407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40122155 PAW double counting = 34895.80284795 -34226.22970009 entropy T*S EENTRO = -0.01856175 eigenvalues EBANDS = -2570.23745416 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34675367 eV energy without entropy = -444.32819192 energy(sigma->0) = -444.34056642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4787726E-04 (-0.1262777E-05) number of electron 325.9999755 magnetization augmentation part 9.1496978 magnetization Broyden mixing: rms(total) = 0.92837E-03 rms(broyden)= 0.92200E-03 rms(prec ) = 0.10317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 5.9085 3.1156 2.5457 2.0694 1.5190 1.5190 1.1662 1.1662 1.0451 1.0451 0.9725 0.9725 0.2416 0.3992 0.9444 0.9444 0.7100 0.7100 0.7961 0.7961 0.7640 0.6690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.73034496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40153630 PAW double counting = 34896.42005427 -34226.84740992 entropy T*S EENTRO = -0.01857321 eigenvalues EBANDS = -2570.16655094 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34680155 eV energy without entropy = -444.32822834 energy(sigma->0) = -444.34061048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2402335E-04 (-0.4710341E-06) number of electron 325.9999755 magnetization augmentation part 9.1492352 magnetization Broyden mixing: rms(total) = 0.36104E-03 rms(broyden)= 0.34161E-03 rms(prec ) = 0.36693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 6.3670 3.3877 2.6628 2.2993 1.6149 1.6149 1.0359 1.0359 1.1355 1.1355 0.9706 0.9706 0.2416 0.3992 0.9498 0.9498 0.9514 0.9514 0.7105 0.7105 0.6708 0.7662 0.7662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.74825584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40160719 PAW double counting = 34896.27722267 -34226.70482807 entropy T*S EENTRO = -0.01859434 eigenvalues EBANDS = -2570.14846409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34682558 eV energy without entropy = -444.32823124 energy(sigma->0) = -444.34062746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1899367E-04 (-0.1521661E-06) number of electron 325.9999755 magnetization augmentation part 9.1493429 magnetization Broyden mixing: rms(total) = 0.26934E-03 rms(broyden)= 0.26917E-03 rms(prec ) = 0.29618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 7.0009 3.4029 2.6301 2.2122 2.2122 1.0437 1.0437 1.1718 1.1718 1.3616 1.3616 0.9666 0.9666 0.2416 0.3992 0.9522 0.9522 0.9413 0.7102 0.7102 0.8082 0.8082 0.7457 0.6710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.76450541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40123498 PAW double counting = 34895.83891658 -34226.26632215 entropy T*S EENTRO = -0.01859259 eigenvalues EBANDS = -2570.13206287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34684457 eV energy without entropy = -444.32825198 energy(sigma->0) = -444.34064704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1016644E-04 (-0.6598062E-07) number of electron 325.9999755 magnetization augmentation part 9.1493160 magnetization Broyden mixing: rms(total) = 0.13436E-03 rms(broyden)= 0.13385E-03 rms(prec ) = 0.14890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 7.1844 3.6411 2.8513 2.3242 2.1736 1.0402 1.0402 1.2031 1.2031 1.3626 1.2494 1.2494 0.9685 0.9685 0.2416 0.3992 0.9550 0.9550 0.9585 0.7101 0.7101 0.8279 0.8279 0.6734 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.78569312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40160370 PAW double counting = 34895.81683917 -34226.24427474 entropy T*S EENTRO = -0.01859425 eigenvalues EBANDS = -2570.11122239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34685474 eV energy without entropy = -444.32826048 energy(sigma->0) = -444.34065665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.8699044E-05 (-0.1489168E-06) number of electron 325.9999755 magnetization augmentation part 9.1493160 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22057.71261269 -Hartree energ DENC = -36773.80150894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40198309 PAW double counting = 34895.85427954 -34226.28175176 entropy T*S EENTRO = -0.01859404 eigenvalues EBANDS = -2570.09575821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34686343 eV energy without entropy = -444.32826939 energy(sigma->0) = -444.34066542 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.6082 2 -89.6535 3 -89.6085 4 -89.6191 5 -89.7429 6 -89.7590 7 -89.4806 8 -89.9530 9 -89.4819 10 -89.9458 11 -90.5061 12 -89.5812 13 -89.6214 14 -89.5873 15 -89.6685 16 -89.7427 17 -89.7508 18 -89.5920 19 -89.9424 20 -89.6055 21 -89.9534 22 -89.6065 23 -89.6632 24 -89.6082 25 -89.6191 26 -89.8751 27 -89.7278 28 -89.4553 29 -89.9553 30 -89.4717 31 -89.9453 32 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.165 26.743 0.001 0.001 0.000 0.003 0.002 0.000 26.743 37.323 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000 0.001 0.002 -0.000 4.292 -0.000 -0.001 8.002 -0.000 0.000 0.000 -0.000 -0.000 4.292 -0.000 -0.000 8.002 0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000 0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000 0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932 total augmentation occupancy for first ion, spin component: 1 5.543 -2.070 -0.002 0.021 -0.002 0.004 -0.005 0.001 -2.070 0.886 -0.015 -0.028 0.001 0.002 0.006 -0.001 -0.002 -0.015 2.985 0.004 0.008 -0.667 0.003 -0.003 0.021 -0.028 0.004 2.900 0.005 0.003 -0.650 -0.002 -0.002 0.001 0.008 0.005 2.875 -0.003 -0.001 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----------------------------------------------------------------------------------- 6.49934 7.77255 0.68520 0.003095 -0.000121 -0.001594 6.50153 9.75321 4.81943 0.006442 0.004927 0.011978 0.75104 7.77126 2.09160 0.001590 0.002683 0.007248 0.75284 9.70137 3.44521 0.003443 0.013092 -0.002515 6.54886 13.70136 4.71997 0.009756 0.021162 0.019367 0.79436 13.60977 3.34248 -0.043787 -0.020999 -0.036142 6.50829 11.60748 0.70473 0.022731 0.021467 -0.012335 6.47226 5.80192 4.79050 0.000518 -0.000828 0.001031 0.76228 11.60779 2.09152 -0.007470 0.007960 0.004872 0.72445 5.78421 3.40441 0.001902 -0.001594 0.001050 2.58746 16.63807 5.68657 0.006432 -0.142195 0.037817 6.50123 7.78809 6.11704 -0.000243 0.000327 -0.002888 6.50700 9.70888 10.17638 0.000479 0.016589 0.006473 0.75382 7.79518 7.51540 0.005532 0.008944 0.004585 0.76069 9.77212 8.80263 0.001140 0.012117 -0.015140 6.50840 13.60403 10.27958 0.018082 -0.008559 0.041135 0.76055 13.70207 8.92231 0.034984 0.292110 -0.152062 6.51351 11.75134 6.09709 0.002606 0.002860 0.015042 6.47273 5.78262 10.21590 0.000181 -0.001518 -0.000068 0.75750 11.77039 7.51242 0.001553 -0.032655 -0.022724 0.72560 5.80326 8.83229 0.001548 0.000361 -0.001410 2.66681 7.77205 0.68563 -0.000640 -0.001276 -0.001547 2.67169 9.75012 4.81594 -0.010929 0.011248 0.020480 4.58306 7.77119 2.09004 0.001324 -0.003123 0.004204 4.58876 9.69956 3.44403 -0.005877 0.018268 -0.005267 2.72114 13.65697 4.69288 -0.013010 0.065064 0.044484 4.64014 13.61871 3.34089 0.046259 -0.027806 -0.047079 2.68047 11.60351 0.71511 -0.010175 -0.006354 0.011936 2.64114 5.79813 4.78947 0.001007 0.005284 0.003320 4.59912 11.61155 2.09738 0.018734 0.010606 -0.024233 4.55677 5.78498 3.40322 -0.000670 -0.004066 0.002082 2.66855 7.78436 6.11635 0.002659 0.011144 -0.010103 2.67460 9.71013 10.18060 -0.001232 0.001918 0.000276 4.58480 7.79236 7.51381 -0.000655 0.002297 0.009240 4.59026 9.76634 8.80368 -0.001182 -0.011193 -0.007868 2.66495 13.59169 10.29825 0.028961 -0.019791 0.044028 4.57279 13.65435 8.93433 0.021945 0.036128 -0.009208 2.67649 11.74387 6.10474 -0.008551 -0.057175 0.025726 2.64067 5.78200 10.21694 0.001080 -0.000860 -0.001121 4.59649 11.75292 7.50433 -0.008801 -0.046120 -0.024632 4.55656 5.80191 8.83251 0.001103 0.001760 -0.003994 4.61095 16.67264 8.04485 -0.061815 -0.072577 0.001674 2.76416 15.02233 5.62574 -0.100872 -0.124733 -0.028228 0.85499 14.93315 2.30060 0.006824 0.003473 0.015354 2.55734 4.50084 5.86684 -0.000341 0.004481 -0.005006 0.63975 4.47553 2.34079 -0.000526 -0.000790 0.004743 2.77268 14.90907 0.50210 -0.000624 -0.000448 -0.012293 0.92654 15.14308 8.09533 0.246034 -0.550379 0.206667 2.55605 4.47511 0.44517 0.000184 -0.000588 -0.003943 0.64172 4.51361 7.74596 0.000284 -0.000592 0.005969 6.49718 15.07017 5.65432 -0.040375 -0.058905 -0.021299 4.70422 14.92744 2.28552 0.003692 0.002452 0.022483 6.38804 4.50646 5.86974 -0.000236 0.000109 -0.004895 4.47295 4.47595 2.33996 -0.000380 -0.000877 0.005201 6.60487 14.92641 0.48197 -0.001624 0.015662 -0.013663 4.54359 15.04765 8.04939 0.015836 -0.092676 0.073026 6.38894 4.47638 0.44485 -0.001130 -0.001289 -0.004412 4.47240 4.51140 7.74731 0.000314 -0.000306 0.006028 0.09090 15.02385 1.64596 -0.006434 -0.007437 0.007836 7.14881 4.42375 6.52175 0.004235 0.000330 0.002142 1.39849 4.38789 1.68897 0.004585 0.000492 -0.003138 2.00692 15.02643 1.14869 -0.007656 0.009822 0.013488 0.18816 15.76064 7.98472 -0.366829 0.228605 0.005031 7.14694 4.39004 1.09797 0.004692 0.000460 0.002563 1.40319 4.42737 7.09537 0.004941 -0.001147 -0.002924 7.22106 15.72956 5.63708 0.004867 0.030515 -0.031699 3.93060 15.02612 1.64222 -0.009620 -0.001745 0.008682 3.31730 4.41768 6.51946 0.005212 0.002674 0.002499 5.23116 4.38881 1.68735 0.004108 0.001185 -0.001698 5.84022 15.03254 1.13606 -0.007712 -0.001025 -0.001102 3.31467 4.38814 1.09733 0.005111 0.000982 0.003888 5.23372 4.42708 7.09617 0.004813 -0.000373 -0.002465 3.49362 18.33056 6.93422 -0.036628 0.201369 0.035245 3.53830 17.29648 6.90574 0.030634 -0.118405 0.011133 6.15918 17.06326 7.82001 -0.030545 0.002893 -0.032745 2.88614 17.22027 4.23212 0.017854 0.081766 -0.011528 4.29028 17.24651 9.50060 0.019418 -0.027294 0.030179 1.01177 16.95648 5.90305 0.066681 -0.047299 -0.109083 3.33458 20.06620 7.13705 0.050430 0.068212 -0.060250 4.37868 19.75601 5.89961 0.040730 0.271319 -0.047901 ----------------------------------------------------------------------------------- total drift: -0.011406 -0.030539 -0.038581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3468634342 eV energy without entropy= -444.3282693902 energy(sigma->0) = -444.34066542 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.716 5 0.704 0.924 0.163 1.792 6 0.709 0.928 0.151 1.788 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.069 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.709 0.928 0.151 1.788 17 0.705 0.920 0.158 1.783 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.149 1.772 20 0.726 0.916 0.055 1.697 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.717 26 0.704 0.920 0.166 1.790 27 0.709 0.928 0.152 1.789 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.932 0.152 1.794 37 0.704 0.921 0.167 1.792 38 0.725 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.957 0.488 2.073 43 1.236 2.976 0.005 4.217 44 1.247 2.934 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 2.936 0.009 4.192 48 1.245 2.941 0.010 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.236 2.977 0.005 4.218 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 0.150 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.146 0.004 0.000 0.151 74 0.960 2.272 0.008 3.241 75 1.472 3.753 0.005 5.230 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.549 0.003 5.057 -------------------------------------------------- tot 61.83 110.40 5.00 177.23 total amount of memory used by VASP MPI-rank0 810202. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9187. 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): 807.943 User time (sec): 806.175 System time (sec): 1.768 Elapsed time (sec): 808.058 Maximum memory used (kb): 1591644. Average memory used (kb): N/A Minor page faults: 176956 Major page faults: 0 Voluntary context switches: 8802