vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 12:05:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.343 0.658 0.523- 76 1.59 78 1.62 43 1.64 74 1.68 12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36 17 0.098 0.541 0.824- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.434- 43 1.66 27 2.36 6 2.36 38 2.39 27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.597 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.68 43 0.360 0.593 0.520- 11 1.64 26 1.66 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.118 0.597 0.747- 63 0.99 17 1.65 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.521- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.595 0.742- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.583 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 0.624 0.734- 48 0.99 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.726 0.640- 74 1.05 74 0.467 0.685 0.635- 73 1.05 11 1.68 42 1.68 75 0.805 0.673 0.721- 42 1.61 76 0.377 0.680 0.388- 11 1.59 77 0.559 0.681 0.876- 42 1.59 78 0.138 0.669 0.545- 11 1.62 79 0.428 0.793 0.664- 80 1.69 80 0.571 0.778 0.550- 79 1.69 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) 0.848055380 0.306859930 0.063198860 0.848398530 0.385072870 0.444710800 0.097911720 0.306835530 0.193127440 0.098245520 0.383024920 0.317944270 0.854843450 0.541017700 0.435430880 0.103297280 0.537192150 0.307893760 0.848791830 0.458113340 0.065321970 0.844432490 0.229038010 0.442058900 0.099110260 0.458194410 0.192970300 0.094435340 0.228367200 0.314144020 0.343323240 0.657843810 0.523382630 0.848124640 0.307477310 0.564315330 0.849138080 0.383310810 0.939035830 0.098113660 0.307734440 0.693497550 0.099185540 0.385736790 0.812058270 0.849151090 0.536758010 0.949430780 0.098090930 0.540604830 0.823524780 0.849935970 0.463933780 0.562382910 0.844468460 0.228286260 0.942757380 0.098990520 0.464228020 0.692630710 0.094479600 0.229128030 0.814957020 0.347890840 0.306830960 0.063252360 0.348692460 0.384746070 0.444279990 0.597977960 0.306812490 0.192938400 0.598804810 0.383003950 0.317678030 0.354579850 0.539355080 0.433618990 0.605635750 0.537645050 0.307961430 0.349647510 0.458024800 0.066053470 0.344531320 0.228887070 0.441988130 0.599926520 0.458461580 0.193765060 0.594494100 0.228337430 0.313959810 0.348008410 0.307277750 0.564328880 0.348919980 0.383312370 0.939305690 0.598091440 0.307604410 0.693370790 0.599039390 0.385452590 0.812383000 0.348588690 0.536570500 0.950456730 0.597415670 0.539695410 0.823490410 0.349552450 0.463216110 0.563204810 0.344344160 0.228263970 0.942837710 0.599895630 0.463847140 0.692441230 0.594404820 0.229056220 0.815019370 0.602428640 0.659105930 0.741139040 0.359584060 0.593392420 0.519700020 0.111718930 0.589503600 0.212249900 0.333545550 0.177698500 0.541407760 0.083356830 0.176711150 0.216018760 0.361152670 0.588679410 0.046148490 0.117569690 0.596796020 0.747463160 0.333391370 0.176663050 0.041107560 0.083598050 0.178195110 0.714811210 0.846925050 0.595189020 0.520758750 0.614139030 0.589144620 0.210181590 0.833494540 0.177923550 0.541678940 0.583599190 0.176664580 0.215877890 0.862197940 0.589216950 0.044269410 0.591809010 0.594777570 0.742393240 0.833604140 0.176704660 0.041080130 0.583481130 0.178113440 0.714916310 0.011976190 0.593289560 0.151979280 0.932759000 0.174643120 0.601863560 0.182370320 0.173212720 0.155874410 0.261547120 0.593316770 0.106200600 0.025320190 0.623707510 0.734302650 0.932491800 0.173298310 0.101388970 0.182954520 0.174772950 0.654768790 0.942225240 0.621025860 0.521104050 0.512918670 0.593273340 0.151053250 0.432684540 0.174403840 0.601659050 0.682513630 0.173203730 0.155619070 0.762326270 0.593297340 0.104689750 0.432421030 0.173196080 0.101261260 0.682816330 0.174782060 0.654811150 0.456454130 0.725965890 0.640086640 0.466899380 0.684609920 0.634914150 0.805253080 0.673302150 0.721331700 0.377452080 0.679968690 0.387777950 0.558817070 0.680875280 0.875734280 0.137697220 0.669433820 0.545379750 0.428202650 0.792742010 0.663941630 0.571381080 0.778474650 0.550198560 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) 0.84805538 0.30685993 0.06319886 0.84839853 0.38507287 0.44471080 0.09791172 0.30683553 0.19312744 0.09824552 0.38302492 0.31794427 0.85484345 0.54101770 0.43543088 0.10329728 0.53719215 0.30789376 0.84879183 0.45811334 0.06532197 0.84443249 0.22903801 0.44205890 0.09911026 0.45819441 0.19297030 0.09443534 0.22836720 0.31414402 0.34332324 0.65784381 0.52338263 0.84812464 0.30747731 0.56431533 0.84913808 0.38331081 0.93903583 0.09811366 0.30773444 0.69349755 0.09918554 0.38573679 0.81205827 0.84915109 0.53675801 0.94943078 0.09809093 0.54060483 0.82352478 0.84993597 0.46393378 0.56238291 0.84446846 0.22828626 0.94275738 0.09899052 0.46422802 0.69263071 0.09447960 0.22912803 0.81495702 0.34789084 0.30683096 0.06325236 0.34869246 0.38474607 0.44427999 0.59797796 0.30681249 0.19293840 0.59880481 0.38300395 0.31767803 0.35457985 0.53935508 0.43361899 0.60563575 0.53764505 0.30796143 0.34964751 0.45802480 0.06605347 0.34453132 0.22888707 0.44198813 0.59992652 0.45846158 0.19376506 0.59449410 0.22833743 0.31395981 0.34800841 0.30727775 0.56432888 0.34891998 0.38331237 0.93930569 0.59809144 0.30760441 0.69337079 0.59903939 0.38545259 0.81238300 0.34858869 0.53657050 0.95045673 0.59741567 0.53969541 0.82349041 0.34955245 0.46321611 0.56320481 0.34434416 0.22826397 0.94283771 0.59989563 0.46384714 0.69244123 0.59440482 0.22905622 0.81501937 0.60242864 0.65910593 0.74113904 0.35958406 0.59339242 0.51970002 0.11171893 0.58950360 0.21224990 0.33354555 0.17769850 0.54140776 0.08335683 0.17671115 0.21601876 0.36115267 0.58867941 0.04614849 0.11756969 0.59679602 0.74746316 0.33339137 0.17666305 0.04110756 0.08359805 0.17819511 0.71481121 0.84692505 0.59518902 0.52075875 0.61413903 0.58914462 0.21018159 0.83349454 0.17792355 0.54167894 0.58359919 0.17666458 0.21587789 0.86219794 0.58921695 0.04426941 0.59180901 0.59477757 0.74239324 0.83360414 0.17670466 0.04108013 0.58348113 0.17811344 0.71491631 0.01197619 0.59328956 0.15197928 0.93275900 0.17464312 0.60186356 0.18237032 0.17321272 0.15587441 0.26154712 0.59331677 0.10620060 0.02532019 0.62370751 0.73430265 0.93249180 0.17329831 0.10138897 0.18295452 0.17477295 0.65476879 0.94222524 0.62102586 0.52110405 0.51291867 0.59327334 0.15105325 0.43268454 0.17440384 0.60165905 0.68251363 0.17320373 0.15561907 0.76232627 0.59329734 0.10468975 0.43242103 0.17319608 0.10126126 0.68281633 0.17478206 0.65481115 0.45645413 0.72596589 0.64008664 0.46689938 0.68460992 0.63491415 0.80525308 0.67330215 0.72133170 0.37745208 0.67996869 0.38777795 0.55881707 0.68087528 0.87573428 0.13769722 0.66943382 0.54537975 0.42820265 0.79274201 0.66394163 0.57138108 0.77847465 0.55019856 position of ions in cartesian coordinates (Angst): 6.49873318 7.77159596 0.68490248 6.50136278 9.75243252 4.81944656 0.75030730 7.77097800 2.09297228 0.75286524 9.70056573 3.44564472 6.55075084 13.70192247 4.71887766 0.79157739 13.60503583 3.33672473 6.50437667 11.60227007 0.70791117 6.47097061 5.80066245 4.79070723 0.75949183 11.60432327 2.09126931 0.72366745 5.78367338 3.40446042 2.63092032 16.66068390 5.67203364 6.49926393 7.78723185 6.11563195 6.50703002 9.70780624 10.17657544 0.75185479 7.79374397 7.51561326 0.76006871 9.76924709 8.80048661 6.50712972 13.59404071 10.28922821 0.75168061 13.69146605 8.92475216 6.51314433 11.74967970 6.09468982 6.47124626 5.78162348 10.21690684 0.75857425 11.75713168 7.50621909 0.72400662 5.80294231 8.83190111 2.66592230 7.77086226 0.68548227 2.67206519 9.74415592 4.81477776 4.58236491 7.77039448 2.09092360 4.58870114 9.70003464 3.44275941 2.71718085 13.65981463 4.69924174 4.64104732 13.61650607 3.33745809 2.67938383 11.60002769 0.71583863 2.64017796 5.79683971 4.78994028 4.59729692 11.61108967 2.09988233 4.55566774 5.78291942 3.40246409 2.66682325 7.78217775 6.11577880 2.67380870 9.70784575 10.17949998 4.58323451 7.79045081 7.51423953 4.59049875 9.76204938 8.80400579 2.67126999 13.58929180 10.30034670 4.57805602 13.66843389 8.92437968 2.67865538 11.73150385 6.10359696 2.63874373 5.78105896 10.21777740 4.59706020 11.74748544 7.50416564 4.55498358 5.80112364 8.83257682 4.61647091 16.69264860 8.03191647 2.75552861 15.02837511 5.63212424 0.85611333 14.92988607 2.30020735 2.55599290 4.50042775 5.86737666 0.63877172 4.47542193 2.34105147 2.76754903 14.90901247 0.50012318 0.90094829 15.11457536 8.10045261 2.55481141 4.47420374 0.44549332 0.64062022 4.51300499 7.74659493 6.49007135 15.07387616 5.64359797 4.70620880 14.92079448 2.27779254 6.38715201 4.50612741 5.87031551 4.47217895 4.47424249 2.33952482 6.60710903 14.92262632 0.47975911 4.53509162 15.06345569 8.04550856 6.38799189 4.47525756 0.44519605 4.47127425 4.51093660 7.74773393 0.09177474 15.02577005 1.64703897 7.14782549 4.42304659 6.52255188 1.39752200 4.38681999 1.68925151 2.00426174 15.02645918 1.15092351 0.19403115 15.79614114 7.95782874 7.14577791 4.38898766 1.09877863 1.40199878 4.42633469 7.09589962 7.22036624 15.72822514 5.64734008 3.93054706 15.02535926 1.63700334 3.31570490 4.41698653 6.52033556 5.23017020 4.38659231 1.68648432 5.84178244 15.02596709 1.13455004 3.31368559 4.38639856 1.09739460 5.23248982 4.42656541 7.09635868 3.49785364 18.38595732 6.93678534 3.57789664 17.33856776 6.88072972 6.17073488 17.05218491 7.81725918 2.89245303 17.22102304 4.20245047 4.28227109 17.24398352 9.49056008 1.05518757 16.95421481 5.91042215 3.28135973 20.07714269 7.19530807 4.37855035 19.71580468 5.96264485 -------------------------------------------------------------------------------------------------------- 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 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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 2361 Maximum index for augmentation-charges 4215 (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) : 0.2089073E+04 (-0.1160719E+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 = 22042.04755002 -Hartree energ DENC = -36225.82707353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71314101 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01506313 eigenvalues EBANDS = -536.96262820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.07340532 eV energy without entropy = 2089.05834219 energy(sigma->0) = 2089.06838427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2231165E+04 (-0.2143906E+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 = 22042.04755002 -Hartree energ DENC = -36225.82707353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71314101 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00595923 eigenvalues EBANDS = -2768.11855453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.09162491 eV energy without entropy = -142.09758414 energy(sigma->0) = -142.09361132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3205858E+03 (-0.3157507E+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 = 22042.04755002 -Hartree energ DENC = -36225.82707353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71314101 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02497971 eigenvalues EBANDS = -3088.67340318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.67741250 eV energy without entropy = -462.65243279 energy(sigma->0) = -462.66908593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1343852E+02 (-0.1337867E+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 = 22042.04755002 -Hartree energ DENC = -36225.82707353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71314101 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03121308 eigenvalues EBANDS = -3102.10569084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.11593352 eV energy without entropy = -476.08472044 energy(sigma->0) = -476.10552916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4783538E+00 (-0.4780109E+00) number of electron 325.9999739 magnetization augmentation part 12.3421292 magnetization Broyden mixing: rms(total) = 0.43345E+01 rms(broyden)= 0.43314E+01 rms(prec ) = 0.45382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36225.82707353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71314101 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03119699 eigenvalues EBANDS = -3102.58406074 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.59428734 eV energy without entropy = -476.56309035 energy(sigma->0) = -476.58388834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2128327E+02 (-0.1490457E+02) number of electron 325.9999798 magnetization augmentation part 7.8813504 magnetization Broyden mixing: rms(total) = 0.40780E+01 rms(broyden)= 0.40762E+01 rms(prec ) = 0.44762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5442 0.5442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36613.08798803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.95327453 PAW double counting = 19961.45694431 -19293.04358358 entropy T*S EENTRO = 0.01807054 eigenvalues EBANDS = -2714.53715779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -455.31101580 eV energy without entropy = -455.32908633 energy(sigma->0) = -455.31703931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.2364809E+01 (-0.4254635E+01) number of electron 325.9999773 magnetization augmentation part 9.6180331 magnetization Broyden mixing: rms(total) = 0.21990E+01 rms(broyden)= 0.21966E+01 rms(prec ) = 0.23396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7632 1.1623 0.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36652.57235903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37242300 PAW double counting = 23612.50385063 -22942.05538979 entropy T*S EENTRO = -0.02176154 eigenvalues EBANDS = -2673.10239443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.94620694 eV energy without entropy = -452.92444539 energy(sigma->0) = -452.93895309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6950752E+01 (-0.9498203E+00) number of electron 325.9999775 magnetization augmentation part 9.6647769 magnetization Broyden mixing: rms(total) = 0.13208E+01 rms(broyden)= 0.13207E+01 rms(prec ) = 0.14628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1215 0.4063 0.9464 2.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36699.26818038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23402486 PAW double counting = 29111.02052781 -28441.54390908 entropy T*S EENTRO = -0.01733922 eigenvalues EBANDS = -2623.35000319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99545500 eV energy without entropy = -445.97811577 energy(sigma->0) = -445.98967526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2048262E+01 (-0.3831988E+01) number of electron 325.9999820 magnetization augmentation part 8.2721111 magnetization Broyden mixing: rms(total) = 0.18786E+01 rms(broyden)= 0.18727E+01 rms(prec ) = 0.20886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 1.9361 0.9936 0.3567 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36724.27755289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82557006 PAW double counting = 34956.98117710 -34288.76121637 entropy T*S EENTRO = -0.09367357 eigenvalues EBANDS = -2605.64744518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.04371662 eV energy without entropy = -447.95004305 energy(sigma->0) = -448.01249210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2054719E+01 (-0.1408082E+01) number of electron 325.9999819 magnetization augmentation part 8.8451150 magnetization Broyden mixing: rms(total) = 0.10346E+01 rms(broyden)= 0.10313E+01 rms(prec ) = 0.10776E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7714 1.9506 0.9824 0.3840 0.2700 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36729.99772054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14573920 PAW double counting = 34763.35969964 -34094.62369453 entropy T*S EENTRO = 0.00678199 eigenvalues EBANDS = -2597.80922745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98899746 eV energy without entropy = -445.99577945 energy(sigma->0) = -445.99125813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1240233E+00 (-0.2574293E-01) number of electron 325.9999818 magnetization augmentation part 8.9035223 magnetization Broyden mixing: rms(total) = 0.97692E+00 rms(broyden)= 0.97676E+00 rms(prec ) = 0.10188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 1.9432 0.9346 0.5985 0.5985 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36729.35732812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.28365753 PAW double counting = 34781.03798319 -34112.26890628 entropy T*S EENTRO = 0.02427442 eigenvalues EBANDS = -2598.51407910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86497413 eV energy without entropy = -445.88924856 energy(sigma->0) = -445.87306561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3464210E-01 (-0.8055469E-02) number of electron 325.9999820 magnetization augmentation part 8.8396496 magnetization Broyden mixing: rms(total) = 0.93488E+00 rms(broyden)= 0.93487E+00 rms(prec ) = 0.98512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 2.3841 2.3841 1.0491 1.0491 0.4493 0.5062 0.5062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36730.58213109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65557902 PAW double counting = 34620.71793743 -33952.00676201 entropy T*S EENTRO = 0.02741750 eigenvalues EBANDS = -2597.57179710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83033203 eV energy without entropy = -445.85774953 energy(sigma->0) = -445.83947120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.4080828E+01 (-0.2751896E+01) number of electron 325.9999799 magnetization augmentation part 7.5004006 magnetization Broyden mixing: rms(total) = 0.29017E+01 rms(broyden)= 0.28979E+01 rms(prec ) = 0.33743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.4591 2.4591 0.9368 0.9368 0.5305 0.5305 0.4365 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36714.27268515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.70234201 PAW double counting = 33489.69015927 -32820.89487643 entropy T*S EENTRO = 0.03026016 eigenvalues EBANDS = -2620.09578399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.91115992 eV energy without entropy = -449.94142008 energy(sigma->0) = -449.92124664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.4992973E+01 (-0.1038665E+01) number of electron 325.9999819 magnetization augmentation part 8.8038314 magnetization Broyden mixing: rms(total) = 0.54759E+00 rms(broyden)= 0.53391E+00 rms(prec ) = 0.59191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.4602 2.4602 0.8514 0.8514 0.5834 0.5834 0.4605 0.4605 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36718.99579900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75355771 PAW double counting = 33416.37214175 -32747.10340802 entropy T*S EENTRO = 0.01456161 eigenvalues EBANDS = -2609.88866568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.91818741 eV energy without entropy = -444.93274902 energy(sigma->0) = -444.92304128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2214763E+00 (-0.2062611E-01) number of electron 325.9999819 magnetization augmentation part 8.8588564 magnetization Broyden mixing: rms(total) = 0.49593E+00 rms(broyden)= 0.49531E+00 rms(prec ) = 0.55416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 2.1133 2.1133 0.8895 0.8895 0.9319 0.9319 0.5211 0.5211 0.4323 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36720.13751672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79090643 PAW double counting = 33799.85968646 -33130.56668713 entropy T*S EENTRO = 0.01656768 eigenvalues EBANDS = -2609.03204468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.13966374 eV energy without entropy = -445.15623142 energy(sigma->0) = -445.14518630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3308236E+00 (-0.1066499E-01) number of electron 325.9999818 magnetization augmentation part 8.8922386 magnetization Broyden mixing: rms(total) = 0.37296E+00 rms(broyden)= 0.37288E+00 rms(prec ) = 0.43205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 2.4534 1.4679 1.4679 1.2402 1.2402 1.0567 0.5339 0.5339 0.4624 0.4197 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36725.96167446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51039358 PAW double counting = 34230.56418122 -33561.22069276 entropy T*S EENTRO = 0.01128960 eigenvalues EBANDS = -2602.64176157 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80884017 eV energy without entropy = -444.82012977 energy(sigma->0) = -444.81260337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.3287362E+00 (-0.9165111E-02) number of electron 325.9999817 magnetization augmentation part 8.9464665 magnetization Broyden mixing: rms(total) = 0.30518E+00 rms(broyden)= 0.30517E+00 rms(prec ) = 0.36103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9867 2.4686 1.4931 1.4931 1.3079 1.3079 0.8521 0.5880 0.5880 0.5201 0.5201 0.4316 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36730.84964728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32145669 PAW double counting = 34482.84268892 -33813.39582737 entropy T*S EENTRO = 0.00585832 eigenvalues EBANDS = -2597.33405745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48010394 eV energy without entropy = -444.48596227 energy(sigma->0) = -444.48205672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.8018244E-01 (-0.5286995E-02) number of electron 325.9999813 magnetization augmentation part 9.0442911 magnetization Broyden mixing: rms(total) = 0.21485E+00 rms(broyden)= 0.21427E+00 rms(prec ) = 0.24461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 2.5024 1.7064 1.7064 0.9518 0.9518 1.0032 0.9092 0.9092 0.5441 0.5441 0.5594 0.4288 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36733.58731951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29386849 PAW double counting = 34545.93092585 -33876.45592084 entropy T*S EENTRO = -0.02322448 eigenvalues EBANDS = -2594.48767524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39992150 eV energy without entropy = -444.37669702 energy(sigma->0) = -444.39218001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2438675E-02 (-0.1862160E-02) number of electron 325.9999816 magnetization augmentation part 8.9858913 magnetization Broyden mixing: rms(total) = 0.26618E+00 rms(broyden)= 0.26602E+00 rms(prec ) = 0.31654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 2.5582 2.1121 2.1121 1.0099 1.0099 1.1033 0.9533 0.9533 0.5419 0.5419 0.2700 0.4599 0.4599 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36735.89225467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34538025 PAW double counting = 34727.53593985 -34058.07357308 entropy T*S EENTRO = -0.00375668 eigenvalues EBANDS = -2592.24352008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40236018 eV energy without entropy = -444.39860350 energy(sigma->0) = -444.40110795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1015263E+00 (-0.2590451E-01) number of electron 325.9999808 magnetization augmentation part 9.1194915 magnetization Broyden mixing: rms(total) = 0.11665E+00 rms(broyden)= 0.11363E+00 rms(prec ) = 0.12028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 2.4720 2.4720 2.4859 1.2527 1.0154 1.0154 0.8561 0.8561 0.8205 0.5523 0.5523 0.5524 0.4289 0.2702 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36741.28835286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29438311 PAW double counting = 34899.95609481 -34230.45645361 entropy T*S EENTRO = -0.01849179 eigenvalues EBANDS = -2586.71743777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30083388 eV energy without entropy = -444.28234210 energy(sigma->0) = -444.29466995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.7862394E-02 (-0.2086507E-02) number of electron 325.9999804 magnetization augmentation part 9.2031406 magnetization Broyden mixing: rms(total) = 0.18166E+00 rms(broyden)= 0.18029E+00 rms(prec ) = 0.18923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 2.5105 2.5105 2.4703 1.2947 0.9706 0.9706 0.9153 0.7969 0.7969 0.5272 0.5272 0.5497 0.2700 0.4412 0.4412 0.4198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36744.85077770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22134300 PAW double counting = 34960.45292959 -34290.90986108 entropy T*S EENTRO = -0.04013372 eigenvalues EBANDS = -2583.09589580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29297149 eV energy without entropy = -444.25283777 energy(sigma->0) = -444.27959358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2289523E-01 (-0.8122282E-03) number of electron 325.9999805 magnetization augmentation part 9.1826209 magnetization Broyden mixing: rms(total) = 0.10917E+00 rms(broyden)= 0.10913E+00 rms(prec ) = 0.11263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0230 2.6111 2.6111 2.4676 1.2455 0.9875 0.9875 0.9247 0.9247 0.9798 0.5428 0.5428 0.5846 0.5846 0.4340 0.3885 0.2699 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36745.31540627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22755825 PAW double counting = 34970.85026417 -34301.30325324 entropy T*S EENTRO = -0.02887528 eigenvalues EBANDS = -2582.62978811 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27007626 eV energy without entropy = -444.24120098 energy(sigma->0) = -444.26045117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3386593E-02 (-0.1822996E-03) number of electron 325.9999806 magnetization augmentation part 9.1745808 magnetization Broyden mixing: rms(total) = 0.77392E-01 rms(broyden)= 0.77355E-01 rms(prec ) = 0.79754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0802 2.7826 2.7826 2.4743 1.8267 1.0880 1.0880 0.9799 0.9799 0.9123 0.7796 0.5576 0.5576 0.5647 0.5647 0.2700 0.4274 0.4274 0.3798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36746.31642662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22451927 PAW double counting = 34983.16135176 -34313.61349179 entropy T*S EENTRO = -0.02588452 eigenvalues EBANDS = -2581.63295518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27346285 eV energy without entropy = -444.24757834 energy(sigma->0) = -444.26483468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5522622E-02 (-0.3120861E-03) number of electron 325.9999807 magnetization augmentation part 9.1583316 magnetization Broyden mixing: rms(total) = 0.21487E-01 rms(broyden)= 0.21195E-01 rms(prec ) = 0.22342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 2.7346 2.7346 2.4349 2.4349 1.0824 1.0824 1.0081 1.0081 0.8643 0.8643 0.7136 0.7136 0.5459 0.5459 0.5726 0.2700 0.4278 0.3750 0.3750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36749.37472444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24846598 PAW double counting = 34965.73075221 -34296.17266362 entropy T*S EENTRO = -0.02127526 eigenvalues EBANDS = -2578.61896457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27898547 eV energy without entropy = -444.25771021 energy(sigma->0) = -444.27189372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2921138E-02 (-0.1127060E-03) number of electron 325.9999807 magnetization augmentation part 9.1572212 magnetization Broyden mixing: rms(total) = 0.14297E-01 rms(broyden)= 0.14280E-01 rms(prec ) = 0.15161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 2.7256 2.7256 2.4468 2.4468 1.0810 1.0810 1.0105 1.0105 0.8825 0.8825 0.7189 0.7189 0.5449 0.5449 0.5638 0.4291 0.2700 0.3632 0.3632 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36750.57216935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25968660 PAW double counting = 34941.66963670 -34272.10723894 entropy T*S EENTRO = -0.02156226 eigenvalues EBANDS = -2577.43968359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28190661 eV energy without entropy = -444.26034436 energy(sigma->0) = -444.27471919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1572661E-03 (-0.2524760E-04) number of electron 325.9999807 magnetization augmentation part 9.1564649 magnetization Broyden mixing: rms(total) = 0.12501E-01 rms(broyden)= 0.12497E-01 rms(prec ) = 0.13213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 2.7190 2.7190 2.5734 2.4596 1.0533 1.0533 1.0036 1.0036 0.9371 0.9371 0.8507 0.8507 0.7024 0.7024 0.5476 0.5476 0.5833 0.2700 0.4269 0.3780 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36750.73955566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26663563 PAW double counting = 34932.63662113 -34263.07688965 entropy T*S EENTRO = -0.02147426 eigenvalues EBANDS = -2577.27682529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28206388 eV energy without entropy = -444.26058962 energy(sigma->0) = -444.27490579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4819959E-03 (-0.2934090E-04) number of electron 325.9999807 magnetization augmentation part 9.1512971 magnetization Broyden mixing: rms(total) = 0.10130E-01 rms(broyden)= 0.10104E-01 rms(prec ) = 0.11063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 2.8016 2.8016 2.8770 2.5303 1.3203 1.3203 1.1299 1.1299 0.9955 0.9955 0.8489 0.8489 0.7302 0.7302 0.5479 0.5479 0.6038 0.6038 0.2700 0.4264 0.3793 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36751.55470650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28429903 PAW double counting = 34929.39144503 -34259.83822048 entropy T*S EENTRO = -0.02085849 eigenvalues EBANDS = -2576.47392870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28254587 eV energy without entropy = -444.26168739 energy(sigma->0) = -444.27559305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.7980483E-03 (-0.4319843E-04) number of electron 325.9999807 magnetization augmentation part 9.1430885 magnetization Broyden mixing: rms(total) = 0.18289E-01 rms(broyden)= 0.18226E-01 rms(prec ) = 0.21009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 3.2047 2.7870 2.7870 2.5199 1.4909 1.4909 1.1135 1.1135 1.0193 1.0193 0.8620 0.8620 0.7781 0.7781 0.7006 0.7006 0.5480 0.5480 0.6030 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36752.31969864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30799617 PAW double counting = 34905.70724176 -34236.16371571 entropy T*S EENTRO = -0.01990154 eigenvalues EBANDS = -2575.72469018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28334392 eV energy without entropy = -444.26344238 energy(sigma->0) = -444.27671008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6743636E-04 (-0.2106263E-04) number of electron 325.9999807 magnetization augmentation part 9.1452941 magnetization Broyden mixing: rms(total) = 0.10290E-01 rms(broyden)= 0.10267E-01 rms(prec ) = 0.11824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 3.2427 2.8159 2.8159 2.4997 1.4123 1.4123 1.3265 1.3265 1.1173 1.1173 0.8447 0.8447 0.8975 0.8975 0.6718 0.6718 0.5478 0.5478 0.6067 0.6067 0.2700 0.4265 0.3789 0.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36752.85085817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31096594 PAW double counting = 34905.85374772 -34236.31186782 entropy T*S EENTRO = -0.02083190 eigenvalues EBANDS = -2575.19385648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28327649 eV energy without entropy = -444.26244459 energy(sigma->0) = -444.27633252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2711561E-03 (-0.6027941E-05) number of electron 325.9999807 magnetization augmentation part 9.1454317 magnetization Broyden mixing: rms(total) = 0.92280E-02 rms(broyden)= 0.92258E-02 rms(prec ) = 0.10773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 3.8456 2.8006 2.8006 2.6456 1.7321 1.7321 1.1117 1.1117 1.3223 1.3223 0.8423 0.8423 0.9065 0.9065 0.7231 0.7231 0.5478 0.5478 0.6950 0.6950 0.6301 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36753.05491737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31265898 PAW double counting = 34900.64414854 -34231.10373707 entropy T*S EENTRO = -0.02092751 eigenvalues EBANDS = -2574.99019744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28354764 eV energy without entropy = -444.26262013 energy(sigma->0) = -444.27657180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.7193179E-04 (-0.2668606E-05) number of electron 325.9999807 magnetization augmentation part 9.1484083 magnetization Broyden mixing: rms(total) = 0.44104E-02 rms(broyden)= 0.43585E-02 rms(prec ) = 0.50279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 4.2912 2.7864 2.7864 2.6890 2.2227 1.6738 1.6738 1.1059 1.1059 0.8497 0.8497 0.9576 0.9576 1.0113 1.0113 0.7119 0.7119 0.5478 0.5478 0.6869 0.6579 0.6579 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36753.32173354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30633821 PAW double counting = 34894.63562774 -34225.09204016 entropy T*S EENTRO = -0.02153647 eigenvalues EBANDS = -2574.71969957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28361957 eV energy without entropy = -444.26208310 energy(sigma->0) = -444.27644075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.8854215E-04 (-0.4202690E-05) number of electron 325.9999807 magnetization augmentation part 9.1495440 magnetization Broyden mixing: rms(total) = 0.35281E-02 rms(broyden)= 0.35213E-02 rms(prec ) = 0.40483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 4.4427 2.7779 2.7779 2.6488 2.3954 1.6656 1.6656 1.1057 1.1057 1.0152 1.0152 0.9408 0.9408 0.8523 0.8523 0.6941 0.6941 0.5478 0.5478 0.6431 0.6431 0.6015 0.6015 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36753.46587126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30413544 PAW double counting = 34893.89579297 -34224.35157304 entropy T*S EENTRO = -0.02160415 eigenvalues EBANDS = -2574.57401230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28370812 eV energy without entropy = -444.26210397 energy(sigma->0) = -444.27650673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1199397E-04 (-0.1216440E-05) number of electron 325.9999807 magnetization augmentation part 9.1495518 magnetization Broyden mixing: rms(total) = 0.30037E-02 rms(broyden)= 0.30031E-02 rms(prec ) = 0.35265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 4.6369 2.7725 2.7725 2.5246 2.5246 1.7235 1.7235 1.1050 1.1050 0.8670 0.8670 0.8477 0.8477 0.9842 0.9842 0.8953 0.8953 0.7341 0.7341 0.5478 0.5478 0.6917 0.6575 0.6575 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36753.58940466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30546854 PAW double counting = 34897.14772456 -34227.60439874 entropy T*S EENTRO = -0.02162798 eigenvalues EBANDS = -2574.45090605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28372011 eV energy without entropy = -444.26209213 energy(sigma->0) = -444.27651078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.2376736E-04 (-0.7433549E-06) number of electron 325.9999807 magnetization augmentation part 9.1498638 magnetization Broyden mixing: rms(total) = 0.22846E-02 rms(broyden)= 0.22815E-02 rms(prec ) = 0.26375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2418 4.9140 2.7984 2.7984 2.4879 2.4879 1.5946 1.5946 1.4065 1.1069 1.1069 1.2324 1.2324 0.9630 0.9630 0.8459 0.8459 0.9026 0.7203 0.7203 0.7421 0.7421 0.5478 0.5478 0.6284 0.6284 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36753.74640651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30650639 PAW double counting = 34898.38483111 -34228.84162286 entropy T*S EENTRO = -0.02175212 eigenvalues EBANDS = -2574.29472410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28374388 eV energy without entropy = -444.26199176 energy(sigma->0) = -444.27649317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.3220431E-04 (-0.9923728E-06) number of electron 325.9999807 magnetization augmentation part 9.1512519 magnetization Broyden mixing: rms(total) = 0.13440E-02 rms(broyden)= 0.13125E-02 rms(prec ) = 0.13548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 5.3452 2.8197 2.8197 2.8389 2.3435 2.3435 1.5407 1.5407 1.1071 1.1071 1.1376 1.1376 0.9738 0.9738 0.8376 0.8376 0.9802 0.8404 0.8404 0.7251 0.7251 0.5478 0.5478 0.7191 0.6385 0.6385 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36753.93221156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30360337 PAW double counting = 34898.16264603 -34228.61737920 entropy T*S EENTRO = -0.02203006 eigenvalues EBANDS = -2574.10782888 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28377608 eV energy without entropy = -444.26174602 energy(sigma->0) = -444.27643273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1270024E-04 (-0.8019936E-06) number of electron 325.9999807 magnetization augmentation part 9.1515023 magnetization Broyden mixing: rms(total) = 0.59549E-03 rms(broyden)= 0.59381E-03 rms(prec ) = 0.62873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 5.3431 2.8194 2.8194 2.9765 2.4155 2.4155 1.5993 1.5993 1.1030 1.1030 1.0857 1.0857 1.0241 1.0241 0.8450 0.8450 1.0036 1.0036 0.7164 0.7164 0.5478 0.5478 0.7609 0.7311 0.7311 0.6307 0.6307 0.2700 0.4266 0.3788 0.3788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36754.01077214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30265958 PAW double counting = 34898.62412135 -34229.07849726 entropy T*S EENTRO = -0.02200164 eigenvalues EBANDS = -2574.02872290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28378878 eV energy without entropy = -444.26178714 energy(sigma->0) = -444.27645490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6696580E-05 (-0.3100682E-06) number of electron 325.9999807 magnetization augmentation part 9.1515023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22042.04755002 -Hartree energ DENC = -36754.02478533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30249628 PAW double counting = 34898.63495222 -34229.08940134 entropy T*S EENTRO = -0.02194602 eigenvalues EBANDS = -2574.01453551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28379548 eV energy without entropy = -444.26184946 energy(sigma->0) = -444.27648014 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-.730E+01 0.238E-03 0.656E-04 0.559E-03 0.162E+03 -.770E+03 -.189E+03 -.170E+03 0.779E+03 0.198E+03 0.818E+01 -.910E+01 -.918E+01 0.135E-02 0.210E-02 -.529E-03 -.194E+03 -.712E+03 0.235E+03 0.203E+03 0.713E+03 -.246E+03 -.949E+01 -.309E+00 0.105E+02 -.757E-03 0.254E-02 0.120E-02 ----------------------------------------------------------------------------------------------- -.759E+02 0.155E+01 0.583E+01 -.568E-13 -.284E-11 0.369E-12 0.759E+02 -.158E+01 -.585E+01 0.117E-02 0.187E-01 0.191E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49873 7.77160 0.68490 -0.000235 -0.001088 0.006741 6.50136 9.75243 4.81945 -0.003900 0.002146 -0.008233 0.75031 7.77098 2.09297 0.000992 -0.002482 -0.008692 0.75287 9.70057 3.44564 -0.003704 -0.005016 0.005943 6.55075 13.70192 4.71888 -0.022371 -0.025317 -0.013659 0.79158 13.60504 3.33672 0.015488 0.001188 0.053428 6.50438 11.60227 0.70791 0.009156 -0.001478 -0.003474 6.47097 5.80066 4.79071 0.004036 0.001293 -0.005406 0.75949 11.60432 2.09127 0.008938 0.007756 -0.007327 0.72367 5.78367 3.40446 0.000381 0.000198 0.005906 2.63092 16.66068 5.67203 -0.219782 -0.384552 0.044795 6.49926 7.78723 6.11563 0.004596 -0.002157 0.007909 6.50703 9.70781 10.17658 0.001416 -0.004492 -0.008581 0.75185 7.79374 7.51561 0.003037 -0.006541 -0.007609 0.76007 9.76925 8.80049 -0.001244 -0.009513 0.016003 6.50713 13.59404 10.28923 -0.005125 0.021372 -0.064980 0.75168 13.69147 8.92475 0.045915 0.049478 -0.039927 6.51314 11.74968 6.09469 -0.001820 0.004435 0.008239 6.47125 5.78162 10.21691 0.003926 0.000245 -0.008611 0.75857 11.75713 7.50622 -0.008750 0.053536 0.037749 0.72401 5.80294 8.83190 0.002813 -0.004447 0.006301 2.66592 7.77086 0.68548 0.000824 -0.001147 0.005168 2.67207 9.74416 4.81478 -0.000441 0.015988 -0.006634 4.58236 7.77039 2.09092 0.001320 -0.001461 -0.005780 4.58870 9.70003 3.44276 -0.000074 -0.012897 0.011909 2.71718 13.65981 4.69924 0.030941 0.127488 0.061995 4.64105 13.61651 3.33746 -0.015088 -0.007411 0.031490 2.67938 11.60003 0.71584 0.003222 0.005672 -0.001788 2.64018 5.79684 4.78994 0.002578 0.001674 -0.006737 4.59730 11.61109 2.09988 0.001817 -0.020747 -0.030184 4.55567 5.78292 3.40246 0.001711 0.002237 0.006629 2.66682 7.78218 6.11578 0.003422 -0.001153 0.007093 2.67381 9.70785 10.17950 -0.000060 0.000920 -0.000833 4.58323 7.79045 7.51424 0.002382 -0.001083 -0.008869 4.59050 9.76205 8.80401 -0.002210 0.012056 0.007814 2.67127 13.58929 10.30035 -0.039322 -0.005787 -0.042530 4.57806 13.66843 8.92438 -0.032139 -0.014055 0.007977 2.67866 11.73150 6.10360 -0.008352 0.058594 0.005076 2.63874 5.78106 10.21778 0.004219 0.000953 -0.006992 4.59706 11.74749 7.50417 -0.000926 0.032846 0.013045 4.55498 5.80112 8.83258 0.003057 -0.001365 0.006708 4.61647 16.69265 8.03192 -0.057194 -0.226131 0.054192 2.75553 15.02838 5.63212 0.066137 0.009051 -0.110994 0.85611 14.92989 2.30021 -0.004098 0.029764 -0.008246 2.55599 4.50043 5.86738 0.001656 -0.002604 0.001184 0.63877 4.47542 2.34105 0.000396 -0.004681 -0.001421 2.76755 14.90901 0.50012 0.020067 0.015660 0.023085 0.90095 15.11458 8.10045 -0.387353 0.498315 -0.154383 2.55481 4.47420 0.44549 0.001133 -0.004362 0.000125 0.64062 4.51300 7.74659 0.000953 -0.007374 -0.001538 6.49007 15.07388 5.64360 0.016214 0.038821 0.005454 4.70621 14.92079 2.27779 -0.008935 0.020955 0.012427 6.38715 4.50613 5.87032 0.000318 -0.003568 0.000523 4.47218 4.47424 2.33952 -0.000483 -0.002590 0.000216 6.60711 14.92263 0.47976 -0.016549 0.027460 0.037222 4.53509 15.06346 8.04551 0.024726 -0.097573 0.038556 6.38799 4.47526 0.44520 0.000392 -0.002783 0.000056 4.47127 4.51094 7.74773 0.000986 -0.004570 -0.001208 0.09177 15.02577 1.64704 -0.005417 -0.010140 -0.001666 7.14783 4.42305 6.52255 0.002994 -0.000474 -0.000085 1.39752 4.38682 1.68925 0.002846 0.000300 -0.002025 2.00426 15.02646 1.15092 0.006307 -0.007332 -0.011460 0.19403 15.79614 7.95783 0.361343 -0.592548 0.233594 7.14578 4.38899 1.09878 0.003047 -0.000086 -0.001086 1.40200 4.42633 7.09590 0.002143 -0.001995 -0.000899 7.22037 15.72823 5.64734 -0.026286 -0.022742 -0.053853 3.93055 15.02536 1.63700 -0.001184 -0.009424 0.018650 3.31570 4.41699 6.52034 0.004674 0.000779 -0.000110 5.23017 4.38659 1.68648 0.002281 0.001844 0.001585 5.84178 15.02597 1.13455 0.002238 0.017231 -0.001553 3.31369 4.38640 1.09739 0.002078 0.001084 0.000558 5.23249 4.42657 7.09636 0.003381 -0.002317 -0.000674 3.49785 18.38596 6.93679 0.034945 -0.295476 -0.014778 3.57790 17.33857 6.88073 -0.139939 0.020209 0.025997 6.17073 17.05218 7.81726 0.106084 0.053687 -0.004281 2.89245 17.22102 4.20245 0.093304 0.053629 0.017450 4.28227 17.24398 9.49056 0.031550 0.058786 0.083759 1.05519 16.95421 5.91042 -0.079633 0.068052 -0.088664 3.28136 20.07714 7.19531 0.146603 0.008605 -0.165756 4.37855 19.71580 5.96264 -0.002372 0.488652 -0.001024 ----------------------------------------------------------------------------------- total drift: -0.020679 -0.009598 -0.013942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2837954788 eV energy without entropy= -444.2618494561 energy(sigma->0) = -444.27648014 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.707 2 0.724 0.925 0.061 1.710 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.925 0.164 1.793 6 0.709 0.928 0.152 1.789 7 0.726 0.940 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.953 0.481 2.062 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.724 0.923 0.060 1.707 16 0.710 0.929 0.152 1.791 17 0.704 0.921 0.166 1.792 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.917 0.055 1.698 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.710 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.914 0.164 1.782 27 0.710 0.926 0.152 1.788 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.710 0.928 0.152 1.790 37 0.703 0.916 0.167 1.786 38 0.725 0.920 0.056 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.916 0.148 1.770 42 0.629 0.959 0.490 2.077 43 1.236 2.970 0.005 4.211 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.242 2.940 0.009 4.191 49 1.247 2.932 0.009 4.188 50 1.247 2.933 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 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.235 2.976 0.005 4.216 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 0.142 0.005 0.000 0.148 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 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.141 0.004 0.000 0.145 74 0.960 2.268 0.008 3.236 75 1.472 3.755 0.005 5.232 76 1.474 3.750 0.006 5.230 77 1.474 3.751 0.006 5.231 78 1.471 3.756 0.005 5.232 79 1.502 3.557 0.003 5.062 80 1.504 3.553 0.003 5.059 -------------------------------------------------- tot 61.81 110.39 5.01 177.21 total amount of memory used by VASP MPI-rank0 810235. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9220. 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): 832.154 User time (sec): 830.098 System time (sec): 2.056 Elapsed time (sec): 832.211 Maximum memory used (kb): 1608372. Average memory used (kb): N/A Minor page faults: 205555 Major page faults: 0 Voluntary context switches: 8654