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 13:16:38 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 0.849 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.325 0.657 0.522- 76 1.59 43 1.62 78 1.65 74 1.73 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 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.848 0.537 0.949- 55 1.69 37 2.35 17 2.35 7 2.36 17 0.099 0.543 0.824- 48 1.64 16 2.35 36 2.36 20 2.45 18 0.850 0.464 0.562- 20 2.36 2 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.691- 18 2.36 38 2.37 15 2.37 17 2.45 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37 24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.353 0.540 0.433- 43 1.67 6 2.36 27 2.36 38 2.39 27 0.607 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.196- 25 2.33 7 2.35 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 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 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.350 0.537 0.950- 47 1.69 37 2.34 28 2.35 17 2.36 37 0.597 0.540 0.825- 56 1.68 36 2.34 16 2.35 40 2.39 38 0.350 0.463 0.563- 40 2.37 20 2.37 23 2.37 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.607 0.660 0.741- 75 1.60 77 1.61 56 1.62 74 1.76 43 0.357 0.594 0.518- 11 1.62 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.131 0.601 0.762- 63 0.96 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.855 0.594 0.529- 66 0.98 5 1.66 52 0.614 0.591 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 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.743- 42 1.62 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.048 0.624 0.723- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.435 0.750 0.652- 79 1.02 74 0.476 0.686 0.621- 80 1.64 11 1.73 42 1.76 75 0.806 0.678 0.720- 42 1.60 76 0.343 0.677 0.383- 11 1.59 77 0.549 0.681 0.874- 42 1.61 78 0.123 0.669 0.566- 11 1.65 79 0.424 0.789 0.674- 73 1.02 80 0.580 0.722 0.520- 74 1.64 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848627110 0.307317300 0.063106640 0.849185870 0.385169330 0.444529070 0.098567780 0.307129840 0.192647950 0.098637360 0.383303230 0.317688220 0.856939000 0.541574540 0.436550620 0.102918170 0.537352370 0.307026030 0.847621310 0.458630790 0.066239570 0.845094620 0.229486620 0.441983330 0.099292540 0.458428350 0.191984800 0.094939120 0.228721390 0.314087340 0.325437810 0.657482930 0.521914410 0.849001270 0.307807200 0.564797620 0.849221650 0.383970110 0.939165240 0.098765680 0.308449960 0.693941600 0.099705920 0.386593570 0.812631520 0.848056350 0.537097870 0.948876460 0.098826130 0.542566370 0.824313900 0.850445760 0.463991650 0.561957670 0.845142430 0.228694770 0.942478030 0.099231040 0.464568860 0.690996030 0.095221210 0.229673830 0.815035990 0.348656610 0.307308050 0.063176150 0.349315620 0.384817720 0.443789600 0.598701560 0.307438700 0.192673620 0.599708950 0.383545220 0.318028130 0.353429790 0.539551380 0.432816220 0.606761580 0.538874820 0.309434400 0.351782450 0.458604960 0.067534940 0.345022780 0.229237220 0.441778120 0.600775940 0.459373710 0.195547000 0.595109830 0.228958240 0.314138190 0.348430300 0.307557920 0.564747810 0.349930910 0.384050720 0.939649900 0.598725550 0.308052710 0.693224460 0.599504950 0.386052590 0.812226670 0.349760210 0.536764090 0.950330270 0.597438150 0.539885700 0.824729470 0.350328110 0.463284820 0.563280300 0.345116650 0.228691760 0.942617920 0.600716150 0.464534750 0.691519060 0.595065150 0.229438510 0.814988590 0.606816960 0.659829130 0.740788390 0.357353080 0.594432840 0.518365290 0.111904110 0.589760430 0.211268770 0.334047120 0.177899720 0.540963510 0.083743160 0.177016470 0.215917810 0.362884490 0.588957720 0.046324030 0.131088760 0.600912040 0.762133720 0.333880210 0.177104680 0.041116340 0.084082030 0.178877230 0.714347480 0.854808870 0.593901900 0.529021260 0.613653340 0.590519370 0.211659620 0.833872020 0.178211390 0.541328460 0.584095800 0.177285240 0.215867480 0.862358230 0.589617060 0.044047940 0.591110450 0.595916860 0.742625160 0.833994310 0.177136690 0.041039950 0.583915210 0.178545250 0.714578940 0.012541110 0.593538630 0.150761960 0.933189680 0.174936970 0.601480720 0.182875520 0.173525680 0.155833430 0.262643740 0.593537640 0.105726640 0.047600900 0.623515720 0.723488620 0.933060050 0.173648890 0.101197340 0.183622620 0.175318400 0.654481470 0.945192650 0.620927080 0.523504520 0.513854020 0.593928070 0.151020910 0.433213220 0.174554980 0.601179580 0.683123460 0.173746690 0.155704460 0.763137370 0.593670370 0.104380920 0.433007110 0.173662720 0.101213770 0.683377820 0.175154580 0.654571160 0.435399130 0.749799520 0.651950470 0.476493920 0.685634620 0.620831000 0.805679460 0.677548190 0.719824680 0.343195720 0.677097360 0.383448270 0.548778410 0.681015210 0.874231220 0.123065490 0.668757720 0.566080880 0.424031400 0.788838040 0.674182830 0.580192270 0.722118760 0.519579460 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) 0.84862711 0.30731730 0.06310664 0.84918587 0.38516933 0.44452907 0.09856778 0.30712984 0.19264795 0.09863736 0.38330323 0.31768822 0.85693900 0.54157454 0.43655062 0.10291817 0.53735237 0.30702603 0.84762131 0.45863079 0.06623957 0.84509462 0.22948662 0.44198333 0.09929254 0.45842835 0.19198480 0.09493912 0.22872139 0.31408734 0.32543781 0.65748293 0.52191441 0.84900127 0.30780720 0.56479762 0.84922165 0.38397011 0.93916524 0.09876568 0.30844996 0.69394160 0.09970592 0.38659357 0.81263152 0.84805635 0.53709787 0.94887646 0.09882613 0.54256637 0.82431390 0.85044576 0.46399165 0.56195767 0.84514243 0.22869477 0.94247803 0.09923104 0.46456886 0.69099603 0.09522121 0.22967383 0.81503599 0.34865661 0.30730805 0.06317615 0.34931562 0.38481772 0.44378960 0.59870156 0.30743870 0.19267362 0.59970895 0.38354522 0.31802813 0.35342979 0.53955138 0.43281622 0.60676158 0.53887482 0.30943440 0.35178245 0.45860496 0.06753494 0.34502278 0.22923722 0.44177812 0.60077594 0.45937371 0.19554700 0.59510983 0.22895824 0.31413819 0.34843030 0.30755792 0.56474781 0.34993091 0.38405072 0.93964990 0.59872555 0.30805271 0.69322446 0.59950495 0.38605259 0.81222667 0.34976021 0.53676409 0.95033027 0.59743815 0.53988570 0.82472947 0.35032811 0.46328482 0.56328030 0.34511665 0.22869176 0.94261792 0.60071615 0.46453475 0.69151906 0.59506515 0.22943851 0.81498859 0.60681696 0.65982913 0.74078839 0.35735308 0.59443284 0.51836529 0.11190411 0.58976043 0.21126877 0.33404712 0.17789972 0.54096351 0.08374316 0.17701647 0.21591781 0.36288449 0.58895772 0.04632403 0.13108876 0.60091204 0.76213372 0.33388021 0.17710468 0.04111634 0.08408203 0.17887723 0.71434748 0.85480887 0.59390190 0.52902126 0.61365334 0.59051937 0.21165962 0.83387202 0.17821139 0.54132846 0.58409580 0.17728524 0.21586748 0.86235823 0.58961706 0.04404794 0.59111045 0.59591686 0.74262516 0.83399431 0.17713669 0.04103995 0.58391521 0.17854525 0.71457894 0.01254111 0.59353863 0.15076196 0.93318968 0.17493697 0.60148072 0.18287552 0.17352568 0.15583343 0.26264374 0.59353764 0.10572664 0.04760090 0.62351572 0.72348862 0.93306005 0.17364889 0.10119734 0.18362262 0.17531840 0.65448147 0.94519265 0.62092708 0.52350452 0.51385402 0.59392807 0.15102091 0.43321322 0.17455498 0.60117958 0.68312346 0.17374669 0.15570446 0.76313737 0.59367037 0.10438092 0.43300711 0.17366272 0.10121377 0.68337782 0.17515458 0.65457116 0.43539913 0.74979952 0.65195047 0.47649392 0.68563462 0.62083100 0.80567946 0.67754819 0.71982468 0.34319572 0.67709736 0.38344827 0.54877841 0.68101521 0.87423122 0.12306549 0.66875772 0.56608088 0.42403140 0.78883804 0.67418283 0.58019227 0.72211876 0.51957946 position of ions in cartesian coordinates (Angst): 6.50311441 7.78317940 0.68390307 6.50739624 9.75487549 4.81747711 0.75533475 7.77843175 2.08777592 0.75586795 9.70761426 3.44286984 6.56680925 13.71602511 4.73101257 0.78867223 13.60909359 3.32732091 6.49540686 11.61537511 0.71785544 6.47604458 5.81202404 4.78988826 0.76088866 11.61024808 2.08058919 0.72752797 5.79264367 3.40384617 2.49386248 16.65154418 5.65612216 6.50598163 7.79558671 6.12085866 6.50767043 9.72450380 10.17797789 0.75685128 7.81186538 7.52042554 0.76405644 9.79094607 8.80669907 6.49874062 13.60264808 10.28322090 0.75731452 13.74114440 8.93330406 6.51705090 11.75114533 6.09008138 6.47641096 5.79196948 10.21387946 0.76041738 11.76576386 7.48850364 0.72968965 5.81676535 8.83275693 2.67179047 7.78294514 0.68465636 2.67684053 9.74597054 4.80946328 4.58790992 7.78625400 2.08805412 4.59562965 9.71374295 3.44655353 2.70836782 13.66478616 4.69054191 4.64967466 13.64765147 3.35342105 2.69574409 11.61472094 0.73189370 2.64394407 5.80570768 4.78766435 4.60380611 11.63419045 2.11919368 4.56038614 5.79864218 3.40439724 2.67005623 7.78927339 6.12031885 2.68155556 9.72654534 10.18323028 4.58809376 7.80180454 7.51265371 4.59406638 9.77724510 8.80231160 2.68024747 13.59419470 10.29897622 4.57822829 13.67325322 8.93780770 2.68459934 11.73324401 6.10441506 2.64466340 5.79189325 10.21539548 4.60334793 11.76489999 7.49417185 4.56004375 5.81080559 8.83224325 4.65009905 16.71096451 8.02811639 2.73843239 15.05472499 5.61765942 0.85753239 14.93639060 2.28957459 2.55983649 4.50552389 5.86256221 0.64173221 4.48315452 2.33995745 2.78082014 14.91606101 0.50202556 1.00454628 15.21881851 8.25944128 2.55855744 4.48538855 0.44558847 0.64432900 4.53028050 7.74156937 6.55048585 15.04127830 5.73314094 4.70248691 14.95561167 2.29381033 6.39004468 4.51341731 5.86651727 4.47598452 4.48996145 2.33941201 6.60833735 14.93275958 0.47735898 4.52973849 15.09230958 8.04802194 6.39098180 4.48619924 0.44476061 4.47460065 4.52187271 7.74407776 0.09610378 15.03207805 1.63384656 7.15112584 4.43048869 6.51840295 1.40139340 4.39474608 1.68880740 2.01266524 15.03205298 1.14578709 0.36477046 15.79128383 7.84063428 7.15013247 4.39786652 1.09670188 1.40711850 4.44014886 7.09278586 7.24310580 15.72572341 5.67335459 3.93771474 15.04194109 1.63665287 3.31975623 4.42081433 6.51513942 5.23484339 4.40034342 1.68740972 5.84799798 15.03541452 1.13120317 3.31817678 4.39821678 1.09687994 5.23679257 4.43599992 7.09375785 3.33650707 18.98957260 7.06535675 3.65142056 17.36451951 6.72810696 6.17400227 17.15972097 7.80092721 2.62994312 17.14830316 4.15552860 4.20534383 17.24752741 9.47427103 0.94306316 16.93709177 6.13476568 3.24939502 19.97826997 7.30629462 4.44607138 18.28852414 5.63081770 -------------------------------------------------------------------------------------------------------- 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 810263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9248. 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 2383 Maximum index for augmentation-charges 4212 (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) : 0.2090425E+04 (-0.1160840E+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 = 23074.74266901 -Hartree energ DENC = -37257.82790270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90125308 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00101404 eigenvalues EBANDS = -536.47689080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.42546744 eV energy without entropy = 2090.42648148 energy(sigma->0) = 2090.42580546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2230973E+04 (-0.2139558E+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 = 23074.74266901 -Hartree energ DENC = -37257.82790270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90125308 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00334981 eigenvalues EBANDS = -2767.45461196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.54788988 eV energy without entropy = -140.55123968 energy(sigma->0) = -140.54900648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3207580E+03 (-0.3173243E+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 = 23074.74266901 -Hartree energ DENC = -37257.82790270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90125308 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01816712 eigenvalues EBANDS = -3088.22745190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.30591250 eV energy without entropy = -461.32407962 energy(sigma->0) = -461.31196821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1308995E+02 (-0.1295578E+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 = 23074.74266901 -Hartree energ DENC = -37257.82790270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90125308 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02334980 eigenvalues EBANDS = -3101.27588628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.39586380 eV energy without entropy = -474.37251400 energy(sigma->0) = -474.38808053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4601472E+00 (-0.4589729E+00) number of electron 325.9999902 magnetization augmentation part 11.9040756 magnetization Broyden mixing: rms(total) = 0.41977E+01 rms(broyden)= 0.41940E+01 rms(prec ) = 0.43569E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37257.82790270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90125308 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02361590 eigenvalues EBANDS = -3101.73576735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.85601096 eV energy without entropy = -474.83239507 energy(sigma->0) = -474.84813900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2919873E+02 (-0.1308222E+02) number of electron 325.9999906 magnetization augmentation part 9.4364936 magnetization Broyden mixing: rms(total) = 0.25197E+01 rms(broyden)= 0.25187E+01 rms(prec ) = 0.25499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37652.57636228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.06953787 PAW double counting = 19853.47601353 -19184.08655120 entropy T*S EENTRO = 0.00436179 eigenvalues EBANDS = -2697.16882755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65728462 eV energy without entropy = -445.66164642 energy(sigma->0) = -445.65873856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.1323007E+00 (-0.1706877E+01) number of electron 325.9999907 magnetization augmentation part 8.8696964 magnetization Broyden mixing: rms(total) = 0.10824E+01 rms(broyden)= 0.10822E+01 rms(prec ) = 0.11098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 1.1806 1.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37713.58821975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35449931 PAW double counting = 27954.11533335 -27284.65011040 entropy T*S EENTRO = 0.01062919 eigenvalues EBANDS = -2641.39165880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52498387 eV energy without entropy = -445.53561306 energy(sigma->0) = -445.52852694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3179819E+00 (-0.4197067E+00) number of electron 325.9999920 magnetization augmentation part 9.2955124 magnetization Broyden mixing: rms(total) = 0.62146E+00 rms(broyden)= 0.62025E+00 rms(prec ) = 0.67660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 1.6471 0.9214 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37725.06193416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.02279849 PAW double counting = 31235.40651693 -30565.55594656 entropy T*S EENTRO = -0.05295005 eigenvalues EBANDS = -2631.59002987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.20700200 eV energy without entropy = -445.15405196 energy(sigma->0) = -445.18935199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.1700256E+00 (-0.7087489E+00) number of electron 325.9999905 magnetization augmentation part 9.1395011 magnetization Broyden mixing: rms(total) = 0.41564E+00 rms(broyden)= 0.41407E+00 rms(prec ) = 0.44029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 2.3331 0.9964 0.9964 0.4555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37753.79774746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.82151014 PAW double counting = 32867.32948469 -32197.83621468 entropy T*S EENTRO = 0.00329256 eigenvalues EBANDS = -2605.52189610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37702763 eV energy without entropy = -445.38032019 energy(sigma->0) = -445.37812515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.9111990E-01 (-0.7766185E-01) number of electron 325.9999905 magnetization augmentation part 9.0987900 magnetization Broyden mixing: rms(total) = 0.29046E+00 rms(broyden)= 0.29040E+00 rms(prec ) = 0.31918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 2.3649 1.0436 1.0436 0.6699 0.6699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37778.83342674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09348709 PAW double counting = 34648.76489898 -33979.38707916 entropy T*S EENTRO = 0.00326869 eigenvalues EBANDS = -2582.55159980 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28590773 eV energy without entropy = -445.28917641 energy(sigma->0) = -445.28699729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.1964075E+00 (-0.3244475E-01) number of electron 325.9999906 magnetization augmentation part 9.1062595 magnetization Broyden mixing: rms(total) = 0.17494E+00 rms(broyden)= 0.17491E+00 rms(prec ) = 0.19862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 2.4671 1.1195 1.1195 0.8468 0.8468 0.5257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37778.53892365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08231841 PAW double counting = 34623.22694390 -33953.67099575 entropy T*S EENTRO = 0.00431650 eigenvalues EBANDS = -2582.81770288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08950024 eV energy without entropy = -445.09381675 energy(sigma->0) = -445.09093908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.8641899E-01 (-0.1550772E-01) number of electron 325.9999906 magnetization augmentation part 9.1143632 magnetization Broyden mixing: rms(total) = 0.11863E+00 rms(broyden)= 0.11860E+00 rms(prec ) = 0.13769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 2.4696 0.9854 0.9854 1.1089 1.1089 0.6641 0.6641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37780.11448579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14535464 PAW double counting = 34632.12785369 -33962.47381317 entropy T*S EENTRO = 0.01649293 eigenvalues EBANDS = -2581.32902676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00308126 eV energy without entropy = -445.01957418 energy(sigma->0) = -445.00857890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1751532E-01 (-0.5160388E-02) number of electron 325.9999909 magnetization augmentation part 9.1714649 magnetization Broyden mixing: rms(total) = 0.40022E-01 rms(broyden)= 0.38807E-01 rms(prec ) = 0.42017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 2.5199 1.0704 1.0704 1.2594 1.1112 1.1112 0.5819 0.5819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37781.13561421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13592397 PAW double counting = 34587.48849150 -33917.78490147 entropy T*S EENTRO = -0.02315991 eigenvalues EBANDS = -2580.29084903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98556594 eV energy without entropy = -444.96240602 energy(sigma->0) = -444.97784597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6509215E-02 (-0.1601065E-02) number of electron 325.9999909 magnetization augmentation part 9.1725847 magnetization Broyden mixing: rms(total) = 0.25161E-01 rms(broyden)= 0.25108E-01 rms(prec ) = 0.27603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 2.5926 2.0482 1.0217 1.0217 1.1291 1.1291 0.7725 0.6404 0.6404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37783.53558760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29440559 PAW double counting = 34607.07599766 -33937.37688353 entropy T*S EENTRO = -0.02219105 eigenvalues EBANDS = -2578.05235945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99207515 eV energy without entropy = -444.96988410 energy(sigma->0) = -444.98467814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3607271E-02 (-0.3245835E-03) number of electron 325.9999910 magnetization augmentation part 9.1786618 magnetization Broyden mixing: rms(total) = 0.38620E-01 rms(broyden)= 0.38533E-01 rms(prec ) = 0.44203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 2.6434 2.2282 1.1662 1.1662 0.9831 0.9831 0.9299 0.9299 0.5976 0.5976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.15407559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37000993 PAW double counting = 34612.35779540 -33942.65583452 entropy T*S EENTRO = -0.02669740 eigenvalues EBANDS = -2576.51142346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99568242 eV energy without entropy = -444.96898502 energy(sigma->0) = -444.98678329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.4429278E-03 (-0.1762206E-03) number of electron 325.9999909 magnetization augmentation part 9.1690948 magnetization Broyden mixing: rms(total) = 0.66018E-02 rms(broyden)= 0.61840E-02 rms(prec ) = 0.85020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 2.6642 2.5516 1.1788 1.1788 1.0428 1.0428 0.8745 0.8745 0.8380 0.5981 0.5981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.37406211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39332731 PAW double counting = 34604.62314550 -33934.91846121 entropy T*S EENTRO = -0.02080548 eigenvalues EBANDS = -2576.32292673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99523950 eV energy without entropy = -444.97443401 energy(sigma->0) = -444.98830433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2162525E-02 (-0.6439855E-04) number of electron 325.9999909 magnetization augmentation part 9.1711007 magnetization Broyden mixing: rms(total) = 0.10777E-01 rms(broyden)= 0.10770E-01 rms(prec ) = 0.13097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3013 3.1872 2.4800 1.2992 1.2992 1.1297 1.1297 1.1360 1.1360 0.8138 0.8138 0.5953 0.5953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.78379599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40862450 PAW double counting = 34597.91331493 -33928.21300208 entropy T*S EENTRO = -0.02285927 eigenvalues EBANDS = -2575.92422733 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99740202 eV energy without entropy = -444.97454275 energy(sigma->0) = -444.98978227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2247844E-02 (-0.4628763E-04) number of electron 325.9999909 magnetization augmentation part 9.1662247 magnetization Broyden mixing: rms(total) = 0.48626E-02 rms(broyden)= 0.47402E-02 rms(prec ) = 0.57609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 3.4465 2.5337 1.8653 1.2354 1.2354 1.0335 1.0335 1.0054 1.0054 0.5958 0.5958 0.7967 0.7967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37786.04168356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43583192 PAW double counting = 34602.18947000 -33932.49658386 entropy T*S EENTRO = -0.02007282 eigenvalues EBANDS = -2575.69115476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99964987 eV energy without entropy = -444.97957704 energy(sigma->0) = -444.99295893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1282988E-02 (-0.3282456E-04) number of electron 325.9999909 magnetization augmentation part 9.1660756 magnetization Broyden mixing: rms(total) = 0.41488E-02 rms(broyden)= 0.41472E-02 rms(prec ) = 0.47010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 3.6932 2.5161 1.9505 1.3749 1.3749 1.0578 1.0578 1.0501 1.0501 0.8942 0.8942 0.5954 0.5954 0.7566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37786.03120228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43834772 PAW double counting = 34602.04035273 -33932.34930421 entropy T*S EENTRO = -0.02039218 eigenvalues EBANDS = -2575.70327786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00093285 eV energy without entropy = -444.98054068 energy(sigma->0) = -444.99413546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.9464867E-03 (-0.2321835E-04) number of electron 325.9999909 magnetization augmentation part 9.1714652 magnetization Broyden mixing: rms(total) = 0.99524E-02 rms(broyden)= 0.99070E-02 rms(prec ) = 0.11632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 4.0967 2.9751 2.4522 1.3125 1.3125 1.0374 1.0374 1.1394 1.1394 0.9223 0.9223 0.5945 0.5945 0.7980 0.7980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.81421637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42776569 PAW double counting = 34595.17997005 -33925.48294981 entropy T*S EENTRO = -0.02281141 eigenvalues EBANDS = -2575.91418071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00187934 eV energy without entropy = -444.97906793 energy(sigma->0) = -444.99427554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3693688E-03 (-0.1871466E-04) number of electron 325.9999909 magnetization augmentation part 9.1693767 magnetization Broyden mixing: rms(total) = 0.27437E-02 rms(broyden)= 0.26941E-02 rms(prec ) = 0.30187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 5.1201 2.9424 2.4867 1.7307 1.1526 1.1526 1.1516 1.1516 1.0008 1.0008 0.9428 0.9428 0.7992 0.7992 0.5945 0.5945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.61331187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42601592 PAW double counting = 34595.86229636 -33926.16660220 entropy T*S EENTRO = -0.02112598 eigenvalues EBANDS = -2576.11406417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00224871 eV energy without entropy = -444.98112273 energy(sigma->0) = -444.99520672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.2353343E-03 (-0.8074032E-05) number of electron 325.9999909 magnetization augmentation part 9.1690707 magnetization Broyden mixing: rms(total) = 0.27988E-02 rms(broyden)= 0.27984E-02 rms(prec ) = 0.32867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 5.4762 2.9381 2.4821 1.7039 1.1676 1.1676 1.0760 1.0760 1.1279 1.1279 1.0175 0.5944 0.5944 0.8597 0.8597 0.7852 0.7852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.53654261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42798520 PAW double counting = 34600.61403575 -33930.91951775 entropy T*S EENTRO = -0.02131883 eigenvalues EBANDS = -2576.19166903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00248404 eV energy without entropy = -444.98116522 energy(sigma->0) = -444.99537777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.3616859E-04 (-0.1802879E-05) number of electron 325.9999909 magnetization augmentation part 9.1684973 magnetization Broyden mixing: rms(total) = 0.10503E-02 rms(broyden)= 0.10380E-02 rms(prec ) = 0.12240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 6.0510 2.7087 2.4341 1.2004 1.2004 1.4521 1.4521 0.9834 0.9834 0.9793 0.9793 1.0699 1.0346 1.0346 0.5943 0.5943 0.7871 0.7871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.50820519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43003211 PAW double counting = 34601.86816435 -33932.17404226 entropy T*S EENTRO = -0.02092631 eigenvalues EBANDS = -2576.22208613 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00252021 eV energy without entropy = -444.98159391 energy(sigma->0) = -444.99554478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.3488555E-04 (-0.8337083E-06) number of electron 325.9999909 magnetization augmentation part 9.1681687 magnetization Broyden mixing: rms(total) = 0.80572E-03 rms(broyden)= 0.80442E-03 rms(prec ) = 0.96423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 6.7641 2.6773 2.5429 2.3226 1.2501 1.2501 1.0427 1.0427 1.0656 1.0656 1.0990 1.0990 0.9405 0.9405 0.5943 0.5943 0.8413 0.7984 0.7984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.47912245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43075281 PAW double counting = 34602.23486959 -33932.54093001 entropy T*S EENTRO = -0.02089677 eigenvalues EBANDS = -2576.25177148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00255510 eV energy without entropy = -444.98165833 energy(sigma->0) = -444.99558951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.4127728E-04 (-0.5032461E-06) number of electron 325.9999909 magnetization augmentation part 9.1679303 magnetization Broyden mixing: rms(total) = 0.22986E-03 rms(broyden)= 0.21748E-03 rms(prec ) = 0.27562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5533 7.1917 3.0158 2.4857 2.4857 1.4272 1.4272 1.0972 1.0972 1.1018 1.1018 1.0535 1.0535 0.5943 0.5943 0.9401 0.9401 0.9257 0.9257 0.8041 0.8041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.37397694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42893334 PAW double counting = 34601.71550412 -33932.02084474 entropy T*S EENTRO = -0.02073542 eigenvalues EBANDS = -2576.35601996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00259637 eV energy without entropy = -444.98186096 energy(sigma->0) = -444.99568457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2532888E-04 (-0.2925513E-06) number of electron 325.9999909 magnetization augmentation part 9.1679348 magnetization Broyden mixing: rms(total) = 0.15317E-03 rms(broyden)= 0.15163E-03 rms(prec ) = 0.18872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 7.4405 3.3546 2.4721 2.4721 1.4884 1.4346 1.4346 1.0705 1.0705 1.1046 1.1046 1.1170 1.1170 0.9241 0.9241 0.5943 0.5943 0.8826 0.8826 0.8052 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.28134306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42692147 PAW double counting = 34600.73038950 -33931.03509726 entropy T*S EENTRO = -0.02072125 eigenvalues EBANDS = -2576.44731431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00262170 eV energy without entropy = -444.98190045 energy(sigma->0) = -444.99571462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1777750E-04 (-0.1470313E-06) number of electron 325.9999909 magnetization augmentation part 9.1680237 magnetization Broyden mixing: rms(total) = 0.21378E-03 rms(broyden)= 0.21353E-03 rms(prec ) = 0.23650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5794 7.6448 3.5749 2.6041 2.1948 2.0835 1.3308 1.3308 1.0947 1.0947 1.0714 1.0714 1.0339 1.0339 1.0933 1.0933 0.5943 0.5943 0.8970 0.8970 0.8307 0.7913 0.7913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.21867970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42620531 PAW double counting = 34600.06411541 -33930.36864061 entropy T*S EENTRO = -0.02075703 eigenvalues EBANDS = -2576.50942607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00263948 eV energy without entropy = -444.98188245 energy(sigma->0) = -444.99572047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5374819E-05 (-0.4245250E-07) number of electron 325.9999909 magnetization augmentation part 9.1680237 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23074.74266901 -Hartree energ DENC = -37785.20234963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42656020 PAW double counting = 34600.48615119 -33930.79097493 entropy T*S EENTRO = -0.02069944 eigenvalues EBANDS = -2576.52587547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00264486 eV energy without entropy = -444.98194542 energy(sigma->0) = -444.99574504 -------------------------------------------------------------------------------------------------------- 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 -89.4088 2 -89.4419 3 -89.4099 4 -89.4279 5 -89.6766 6 -89.6509 7 -89.3252 8 -89.7694 9 -89.3234 10 -89.7625 11 -91.4905 12 -89.3846 13 -89.4253 14 -89.3954 15 -89.4758 16 -89.6310 17 -89.6626 18 -89.4006 19 -89.7570 20 -89.4136 21 -89.7662 22 -89.4058 23 -89.4662 24 -89.4077 25 -89.4118 26 -89.8430 27 -89.6289 28 -89.2782 29 -89.7729 30 -89.3058 31 -89.7632 32 -89.3920 33 -89.4244 34 -89.3933 35 -89.4737 36 -89.5532 37 -89.8515 38 -89.4494 39 -89.7559 40 -89.4715 41 -89.7688 42 -91.3944 43 -76.8173 44 -76.5279 45 -76.5710 46 -76.5742 47 -76.4214 48 -76.5119 49 -76.5723 50 -76.5731 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11.61538 0.71786 0.072993 -0.011836 -0.011753 6.47604 5.81202 4.78989 0.002821 -0.002451 0.008448 0.76089 11.61025 2.08059 0.012791 0.013862 -0.050739 0.72753 5.79264 3.40385 0.001081 -0.000094 -0.009591 2.49386 16.65154 5.65612 -0.296609 -0.615903 -0.227706 6.50598 7.79559 6.12086 0.001321 -0.003030 0.031487 6.50767 9.72450 10.17798 0.001198 -0.023438 -0.073998 0.75685 7.81187 7.52043 0.003316 -0.014486 -0.041890 0.76406 9.79095 8.80670 -0.003108 0.006734 0.109652 6.49874 13.60265 10.28322 0.193789 0.101495 -0.092636 0.75731 13.74114 8.93330 0.122425 -0.711085 0.162851 6.51705 11.75115 6.09008 -0.000306 0.020147 0.046626 6.47641 5.79197 10.21388 -0.001245 0.000854 0.010486 0.76042 11.76576 7.48850 0.002582 0.349694 0.138253 0.72969 5.81677 8.83276 -0.000732 -0.012827 -0.002480 2.67179 7.78295 0.68466 0.005891 0.002461 0.023886 2.67684 9.74597 4.80946 0.000436 0.048179 -0.059541 4.58791 7.78625 2.08805 0.000004 -0.005992 -0.018482 4.59563 9.71374 3.44655 0.001248 -0.044344 0.073781 2.70837 13.66479 4.69054 0.070098 -0.164423 -0.087818 4.64967 13.64765 3.35342 -0.031391 0.039131 0.108779 2.69574 11.61472 0.73189 -0.043619 -0.011677 0.005938 2.64394 5.80571 4.78766 -0.002054 0.007128 0.013714 4.60381 11.63419 2.11919 -0.006539 -0.008945 -0.114129 4.56039 5.79864 3.40440 0.000501 0.006869 -0.013237 2.67006 7.78927 6.12032 0.004424 0.006742 0.021982 2.68156 9.72655 10.18323 -0.001041 -0.001073 -0.063774 4.58809 7.80180 7.51265 0.000997 0.006125 -0.026521 4.59407 9.77725 8.80231 -0.001915 0.010707 0.078306 2.68025 13.59419 10.29898 -0.205519 -0.025312 0.025321 4.57823 13.67325 8.93781 -0.075466 -0.047967 -0.119984 2.68460 11.73324 6.10442 -0.042888 0.119081 0.027094 2.64466 5.79189 10.21540 0.001195 0.000060 0.011677 4.60335 11.76490 7.49417 -0.006189 0.006571 -0.012758 4.56004 5.81081 8.83224 -0.000781 -0.004164 -0.006495 4.65010 16.71096 8.02812 0.254789 -0.212688 0.084906 2.73843 15.05472 5.61766 -0.325646 -0.071051 0.192570 0.85753 14.93639 2.28957 0.019869 0.056952 0.026172 2.55984 4.50552 5.86256 0.006992 -0.004098 -0.004076 0.64173 4.48315 2.33996 0.008504 -0.006700 0.007238 2.78082 14.91606 0.50203 0.070877 0.049649 -0.002850 1.00455 15.21882 8.25944 0.796912 -0.196734 0.170069 2.55856 4.48539 0.44559 0.007733 -0.005486 -0.007697 0.64433 4.53028 7.74157 0.008463 -0.009877 0.007563 6.55049 15.04128 5.73314 -0.078267 0.033240 0.104392 4.70249 14.95561 2.29381 0.050495 0.018535 0.006084 6.39004 4.51342 5.86652 0.007785 -0.007956 -0.003467 4.47598 4.48996 2.33941 0.007195 -0.005583 0.008126 6.60834 14.93276 0.47736 -0.033629 0.052280 0.000639 4.52974 15.09231 8.04802 0.041081 0.335311 -0.031966 6.39098 4.48620 0.44476 0.008305 -0.004435 -0.008697 4.47460 4.52187 7.74408 0.008314 -0.007970 0.007605 0.09610 15.03208 1.63385 -0.032781 -0.030331 -0.016480 7.15113 4.43049 6.51840 -0.001675 0.012691 -0.001311 1.40139 4.39475 1.68881 -0.003692 0.011933 0.001304 2.01267 15.03205 1.14579 -0.006135 -0.017280 0.009687 0.36477 15.79128 7.84063 -0.807007 0.411497 -0.267818 7.15013 4.39787 1.09670 -0.003535 0.011195 -0.002135 1.40712 4.44015 7.09279 -0.002635 0.009806 -0.000079 7.24311 15.72572 5.67335 -0.034326 0.068890 -0.103105 3.93771 15.04194 1.63665 -0.041912 -0.035732 0.029694 3.31976 4.42081 6.51514 0.000084 0.015976 -0.002574 5.23484 4.40034 1.68741 -0.002856 0.015235 0.003534 5.84800 15.03541 1.13120 -0.066350 0.039947 0.077119 3.31818 4.39822 1.09688 -0.003541 0.012614 -0.000337 5.23679 4.43600 7.09376 -0.002193 0.009911 0.001090 3.33651 18.98957 7.06536 -0.314581 2.348384 0.723276 3.65142 17.36452 6.72811 0.314241 0.813962 -0.456789 6.17400 17.15972 7.80093 -0.412697 -0.028561 0.043965 2.62994 17.14830 4.15553 -0.280651 0.344393 0.124236 4.20534 17.24753 9.47427 0.052592 0.047140 -0.684583 0.94306 16.93709 6.13477 1.063121 0.061525 -0.414619 3.24940 19.97827 7.30629 0.032079 -1.973351 -0.357327 4.44607 18.28852 5.63082 -0.012851 -0.973917 0.916563 ----------------------------------------------------------------------------------- total drift: 0.034962 -0.024673 -0.010027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0026448561 eV energy without entropy= -444.9819454204 energy(sigma->0) = -444.99574504 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.925 0.161 1.790 6 0.708 0.931 0.151 1.790 7 0.724 0.941 0.060 1.725 8 0.706 0.915 0.148 1.769 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.624 0.935 0.468 2.027 12 0.724 0.928 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.707 15 0.723 0.922 0.060 1.705 16 0.710 0.930 0.151 1.791 17 0.704 0.919 0.167 1.790 18 0.724 0.925 0.057 1.705 19 0.706 0.917 0.148 1.772 20 0.724 0.914 0.055 1.693 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.926 0.057 1.707 25 0.723 0.935 0.063 1.720 26 0.706 0.911 0.155 1.772 27 0.708 0.925 0.151 1.785 28 0.724 0.943 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.724 0.943 0.060 1.727 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.723 0.930 0.062 1.714 34 0.724 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.709 0.932 0.151 1.792 37 0.706 0.914 0.155 1.774 38 0.723 0.922 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.723 0.920 0.056 1.699 41 0.706 0.916 0.148 1.770 42 0.618 0.928 0.466 2.013 43 1.237 2.972 0.005 4.215 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.246 2.937 0.009 4.193 48 1.242 2.965 0.010 4.217 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.944 0.010 4.199 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.935 0.009 4.192 56 1.237 2.964 0.005 4.206 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.155 0.006 0.000 0.162 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.155 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.124 0.005 0.000 0.130 74 0.996 2.038 0.011 3.045 75 1.474 3.747 0.005 5.226 76 1.476 3.747 0.006 5.229 77 1.476 3.739 0.006 5.220 78 1.474 3.741 0.005 5.219 79 1.473 3.721 0.006 5.199 80 1.501 3.589 0.005 5.095 -------------------------------------------------- tot 61.79 110.32 4.96 177.07 total amount of memory used by VASP MPI-rank0 810263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9248. 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): 784.485 User time (sec): 782.294 System time (sec): 2.192 Elapsed time (sec): 784.761 Maximum memory used (kb): 1581716. Average memory used (kb): N/A Minor page faults: 165673 Major page faults: 0 Voluntary context switches: 9502