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 21:50:41 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 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.101 0.541 0.824- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.458 0.192- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.35 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.35 13 2.36 33 2.36 40 2.37 36 0.349 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.356 0.592 0.520- 11 1.63 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.120 0.598 0.749- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.523- 66 0.98 5 1.66 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.593 0.593 0.744- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.020 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.451 0.724 0.642- 74 1.05 74 0.459 0.683 0.639- 73 1.05 42 1.69 11 1.69 75 0.800 0.674 0.720- 42 1.61 76 0.378 0.681 0.393- 11 1.60 77 0.560 0.680 0.879- 42 1.60 78 0.130 0.668 0.542- 11 1.62 79 0.443 0.792 0.651- 80 1.63 80 0.576 0.784 0.535- 79 1.63 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) 0.848344220 0.307049900 0.063210490 0.848470970 0.385232030 0.444833140 0.098246980 0.306963960 0.193210620 0.098232590 0.383216420 0.318130950 0.854876640 0.540850150 0.435877860 0.102718850 0.537137640 0.307725430 0.850783280 0.458502630 0.064752900 0.844855960 0.229159560 0.442099960 0.099181510 0.458262110 0.192957080 0.094773910 0.228430250 0.314198160 0.336042630 0.656148470 0.525683480 0.848652740 0.307605340 0.564552380 0.849380930 0.383630810 0.938995510 0.098773490 0.307994300 0.693517610 0.099197040 0.386031330 0.812173410 0.851096920 0.537281790 0.949280930 0.100953080 0.541277980 0.823852020 0.850050340 0.463971790 0.562892980 0.844858310 0.228384120 0.942577640 0.098791750 0.464720290 0.693235420 0.094985320 0.229240250 0.814918560 0.348110550 0.306915650 0.063236870 0.348557680 0.384987570 0.444344600 0.598218310 0.306982640 0.193085280 0.598777180 0.383361910 0.317808390 0.354372900 0.538731500 0.432635380 0.606484650 0.537510730 0.307831330 0.349667110 0.457922430 0.066881360 0.344825050 0.229081290 0.442018880 0.601542960 0.458499870 0.192427100 0.594793090 0.228459730 0.314171090 0.348534380 0.307536510 0.564252910 0.348875290 0.383484270 0.939305670 0.598463080 0.307675900 0.693344160 0.599124240 0.385415810 0.812534460 0.349203140 0.536403600 0.951536190 0.598435060 0.538373150 0.825592700 0.348743020 0.463197180 0.563665550 0.344844690 0.228324170 0.942691060 0.599596790 0.463520420 0.692298450 0.594780060 0.229122990 0.814918730 0.599129570 0.657687060 0.743477440 0.355676970 0.592266770 0.520058700 0.111176260 0.589676910 0.212487390 0.334020990 0.177833500 0.541311940 0.083789270 0.176755190 0.216047040 0.361965320 0.588745240 0.046697510 0.119870390 0.597773350 0.748928230 0.333904380 0.176737470 0.041045120 0.084080080 0.178284530 0.714773140 0.848358270 0.594646270 0.522583390 0.613950720 0.589670510 0.211688920 0.833891710 0.177957500 0.541532240 0.583960330 0.176779300 0.216023980 0.861602250 0.589795840 0.044369260 0.593357470 0.593493580 0.744396670 0.833957010 0.176797670 0.040974040 0.583959340 0.178137560 0.714899270 0.011527520 0.593288810 0.152061500 0.933128810 0.174700400 0.601730720 0.182729460 0.173299440 0.155815440 0.262011020 0.593552620 0.106308330 0.020360170 0.621873170 0.738881080 0.932868330 0.173382170 0.101262110 0.183384700 0.174853350 0.654675460 0.940403680 0.621365650 0.518223020 0.512799230 0.593434020 0.152410680 0.433205910 0.174513210 0.601511870 0.682876620 0.173377430 0.155753290 0.761671710 0.593773290 0.104645140 0.432829660 0.173340020 0.101313890 0.683259250 0.174822250 0.654756540 0.451317320 0.723815360 0.642407600 0.458865690 0.682611530 0.638858880 0.800281340 0.673682650 0.719736760 0.377520750 0.680512830 0.392780490 0.560433560 0.679872670 0.879008190 0.129556790 0.668095900 0.541534730 0.443491720 0.792253290 0.651483190 0.575652310 0.784377550 0.534541530 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) 0.84834422 0.30704990 0.06321049 0.84847097 0.38523203 0.44483314 0.09824698 0.30696396 0.19321062 0.09823259 0.38321642 0.31813095 0.85487664 0.54085015 0.43587786 0.10271885 0.53713764 0.30772543 0.85078328 0.45850263 0.06475290 0.84485596 0.22915956 0.44209996 0.09918151 0.45826211 0.19295708 0.09477391 0.22843025 0.31419816 0.33604263 0.65614847 0.52568348 0.84865274 0.30760534 0.56455238 0.84938093 0.38363081 0.93899551 0.09877349 0.30799430 0.69351761 0.09919704 0.38603133 0.81217341 0.85109692 0.53728179 0.94928093 0.10095308 0.54127798 0.82385202 0.85005034 0.46397179 0.56289298 0.84485831 0.22838412 0.94257764 0.09879175 0.46472029 0.69323542 0.09498532 0.22924025 0.81491856 0.34811055 0.30691565 0.06323687 0.34855768 0.38498757 0.44434460 0.59821831 0.30698264 0.19308528 0.59877718 0.38336191 0.31780839 0.35437290 0.53873150 0.43263538 0.60648465 0.53751073 0.30783133 0.34966711 0.45792243 0.06688136 0.34482505 0.22908129 0.44201888 0.60154296 0.45849987 0.19242710 0.59479309 0.22845973 0.31417109 0.34853438 0.30753651 0.56425291 0.34887529 0.38348427 0.93930567 0.59846308 0.30767590 0.69334416 0.59912424 0.38541581 0.81253446 0.34920314 0.53640360 0.95153619 0.59843506 0.53837315 0.82559270 0.34874302 0.46319718 0.56366555 0.34484469 0.22832417 0.94269106 0.59959679 0.46352042 0.69229845 0.59478006 0.22912299 0.81491873 0.59912957 0.65768706 0.74347744 0.35567697 0.59226677 0.52005870 0.11117626 0.58967691 0.21248739 0.33402099 0.17783350 0.54131194 0.08378927 0.17675519 0.21604704 0.36196532 0.58874524 0.04669751 0.11987039 0.59777335 0.74892823 0.33390438 0.17673747 0.04104512 0.08408008 0.17828453 0.71477314 0.84835827 0.59464627 0.52258339 0.61395072 0.58967051 0.21168892 0.83389171 0.17795750 0.54153224 0.58396033 0.17677930 0.21602398 0.86160225 0.58979584 0.04436926 0.59335747 0.59349358 0.74439667 0.83395701 0.17679767 0.04097404 0.58395934 0.17813756 0.71489927 0.01152752 0.59328881 0.15206150 0.93312881 0.17470040 0.60173072 0.18272946 0.17329944 0.15581544 0.26201102 0.59355262 0.10630833 0.02036017 0.62187317 0.73888108 0.93286833 0.17338217 0.10126211 0.18338470 0.17485335 0.65467546 0.94040368 0.62136565 0.51822302 0.51279923 0.59343402 0.15241068 0.43320591 0.17451321 0.60151187 0.68287662 0.17337743 0.15575329 0.76167171 0.59377329 0.10464514 0.43282966 0.17334002 0.10131389 0.68325925 0.17482225 0.65475654 0.45131732 0.72381536 0.64240760 0.45886569 0.68261153 0.63885888 0.80028134 0.67368265 0.71973676 0.37752075 0.68051283 0.39278049 0.56043356 0.67987267 0.87900819 0.12955679 0.66809590 0.54153473 0.44349172 0.79225329 0.65148319 0.57565231 0.78437755 0.53454153 position of ions in cartesian coordinates (Angst): 6.50094659 7.77640718 0.68502851 6.50191789 9.75646344 4.82077239 0.75287643 7.77423064 2.09387372 0.75276616 9.70541570 3.44766782 6.55100518 13.69767907 4.72372170 0.78714482 13.60365530 3.33490049 6.51963735 11.61212931 0.70174401 6.47421571 5.80374085 4.79115221 0.76003783 11.60603785 2.09112604 0.72626195 5.78527020 3.40504715 2.57512828 16.61774738 5.69696855 6.50331081 7.79047436 6.11820093 6.50889100 9.71591062 10.17613848 0.75691113 7.80032524 7.51583065 0.76015684 9.77670667 8.80173441 6.52204081 13.60730607 10.28760425 0.77361355 13.70851438 8.92829854 6.51402076 11.75064235 6.10021758 6.47423372 5.78410190 10.21495895 0.75705106 11.76959901 7.51277249 0.72788201 5.80578442 8.83148431 2.66760596 7.77300714 0.68531440 2.67103236 9.75027220 4.81547796 4.58420673 7.77470374 2.09251538 4.58848941 9.70910041 3.44417215 2.71559497 13.64402172 4.68858210 4.64755252 13.61310425 3.33604816 2.67953403 11.59743505 0.72481069 2.64242884 5.80175857 4.79027353 4.60968386 11.61205941 2.08538251 4.55795893 5.78601681 3.40475379 2.67085381 7.78873116 6.11495549 2.67346623 9.71219932 10.17949977 4.58608243 7.79226138 7.51395093 4.59114896 9.76111789 8.80564720 2.67597858 13.58506485 10.31204509 4.58586771 13.63494607 8.94716274 2.67245264 11.73102442 6.10859012 2.64257934 5.78258359 10.21618812 4.59477016 11.73921086 7.50261830 4.55785908 5.80281467 8.83148616 4.59118981 16.65671402 8.05725832 2.72558819 14.99986667 5.63601135 0.85195480 14.93427536 2.30278109 2.55963625 4.50384679 5.86633823 0.64208555 4.47653729 2.34135794 2.77377644 14.91067970 0.50607306 0.91857879 15.13932742 8.11632995 2.55874265 4.47608851 0.44481664 0.64431406 4.51526966 7.74618236 6.50105426 15.06013036 5.66337207 4.70476576 14.93411327 2.29412787 6.39019556 4.50698724 5.86872568 4.47494640 4.47714791 2.34110804 6.60254420 14.93728740 0.48084121 4.54695763 15.03093711 8.06722026 6.39069596 4.47761315 0.44404632 4.47493882 4.51154747 7.74754926 0.08833654 15.02575106 1.64793001 7.15065938 4.42449727 6.52111226 1.40027412 4.38901628 1.68861244 2.00781665 15.03243236 1.15209101 0.15602202 15.74968428 8.00744637 7.14866330 4.39111151 1.09740381 1.40529529 4.42837091 7.09488818 7.20640744 15.73683073 5.61611761 3.92963178 15.02942868 1.65171417 3.31970021 4.41975646 6.51874053 5.23295183 4.39099147 1.68793890 5.83676648 15.03802110 1.13406659 3.31681697 4.39004401 1.09796497 5.23588396 4.42758327 7.09576686 3.45848975 18.33149257 6.96193819 3.51633367 17.28795613 6.92347979 6.13263594 17.06182153 7.79997440 2.89297926 17.23480404 4.25666429 4.29465841 17.21859121 9.52604030 0.99280664 16.92033038 5.86875267 3.39852140 20.06476527 7.06029272 4.41128122 19.86530271 5.79296554 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2349 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2096635E+04 (-0.1159952E+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 = 22046.87108106 -Hartree energ DENC = -36229.98700617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78047492 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02360918 eigenvalues EBANDS = -530.14029249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.63521939 eV energy without entropy = 2096.61161021 energy(sigma->0) = 2096.62734967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2235523E+04 (-0.2148199E+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 = 22046.87108106 -Hartree energ DENC = -36229.98700617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78047492 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00547267 eigenvalues EBANDS = -2765.64469140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.88731603 eV energy without entropy = -138.89278870 energy(sigma->0) = -138.88914025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3229617E+03 (-0.3193063E+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 = 22046.87108106 -Hartree energ DENC = -36229.98700617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78047492 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01674866 eigenvalues EBANDS = -3088.61767374 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.84902238 eV energy without entropy = -461.86577104 energy(sigma->0) = -461.85460527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1358874E+02 (-0.1328906E+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 = 22046.87108106 -Hartree energ DENC = -36229.98700617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78047492 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01728498 eigenvalues EBANDS = -3102.17238303 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.43776531 eV energy without entropy = -475.42048033 energy(sigma->0) = -475.43200365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5501079E+00 (-0.5497118E+00) number of electron 325.9999594 magnetization augmentation part 12.3537297 magnetization Broyden mixing: rms(total) = 0.43423E+01 rms(broyden)= 0.43392E+01 rms(prec ) = 0.45485E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36229.98700617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78047492 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02134028 eigenvalues EBANDS = -3102.71843564 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98787322 eV energy without entropy = -475.96653294 energy(sigma->0) = -475.98075979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1861450E+02 (-0.1984508E+02) number of electron 325.9999689 magnetization augmentation part 7.8788616 magnetization Broyden mixing: rms(total) = 0.41188E+01 rms(broyden)= 0.41169E+01 rms(prec ) = 0.45184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36616.21008606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13005866 PAW double counting = 19963.23939825 -19294.87516562 entropy T*S EENTRO = 0.02090960 eigenvalues EBANDS = -2718.43144298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.37337289 eV energy without entropy = -457.39428249 energy(sigma->0) = -457.38034276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5374654E+01 (-0.4205601E+01) number of electron 325.9999632 magnetization augmentation part 9.6024209 magnetization Broyden mixing: rms(total) = 0.21970E+01 rms(broyden)= 0.21944E+01 rms(prec ) = 0.23376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7625 1.1618 0.3631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36655.70363922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52936702 PAW double counting = 23582.08335712 -22911.67641839 entropy T*S EENTRO = -0.02007655 eigenvalues EBANDS = -2673.96426429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.99871905 eV energy without entropy = -451.97864250 energy(sigma->0) = -451.99202687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6620416E+01 (-0.9878627E+00) number of electron 325.9999643 magnetization augmentation part 9.1752778 magnetization Broyden mixing: rms(total) = 0.10883E+01 rms(broyden)= 0.10816E+01 rms(prec ) = 0.11138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 1.4257 0.9117 0.3654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36700.21490127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37141559 PAW double counting = 29100.80907137 -28431.34257825 entropy T*S EENTRO = -0.03345704 eigenvalues EBANDS = -2626.72080863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37830296 eV energy without entropy = -445.34484592 energy(sigma->0) = -445.36715061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.6403817E+00 (-0.4321611E+00) number of electron 325.9999647 magnetization augmentation part 9.1070961 magnetization Broyden mixing: rms(total) = 0.71646E+00 rms(broyden)= 0.71357E+00 rms(prec ) = 0.73436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 1.6725 0.3730 0.8259 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36727.44490257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.54825136 PAW double counting = 32468.03603055 -31798.82548524 entropy T*S EENTRO = -0.02724998 eigenvalues EBANDS = -2601.77752067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73792127 eV energy without entropy = -444.71067129 energy(sigma->0) = -444.72883794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3301729E+00 (-0.1033827E+00) number of electron 325.9999646 magnetization augmentation part 9.1826286 magnetization Broyden mixing: rms(total) = 0.28346E+00 rms(broyden)= 0.28188E+00 rms(prec ) = 0.29426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 2.2318 1.0654 1.0654 0.3727 0.5888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36744.66176927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27456420 PAW double counting = 33898.52602476 -33229.28996970 entropy T*S EENTRO = -0.02388331 eigenvalues EBANDS = -2585.98567027 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40774833 eV energy without entropy = -444.38386502 energy(sigma->0) = -444.39978723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2343718E-01 (-0.2729622E-01) number of electron 325.9999647 magnetization augmentation part 9.1144839 magnetization Broyden mixing: rms(total) = 0.14540E+00 rms(broyden)= 0.14514E+00 rms(prec ) = 0.15194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 2.3447 1.6297 0.3735 0.8469 0.8469 0.6455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36760.53916861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05066405 PAW double counting = 35145.33518668 -34476.00127241 entropy T*S EENTRO = -0.02144132 eigenvalues EBANDS = -2571.96123482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38431116 eV energy without entropy = -444.36286984 energy(sigma->0) = -444.37716405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4794092E-03 (-0.7551790E-02) number of electron 325.9999646 magnetization augmentation part 9.1843132 magnetization Broyden mixing: rms(total) = 0.11266E+00 rms(broyden)= 0.11138E+00 rms(prec ) = 0.12616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 2.2465 1.7005 0.9494 0.9494 0.3740 0.5883 0.5883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36762.40561325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23125644 PAW double counting = 35119.18553055 -34449.67860339 entropy T*S EENTRO = -0.03157728 eigenvalues EBANDS = -2570.43778009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38383175 eV energy without entropy = -444.35225447 energy(sigma->0) = -444.37330599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3967055E-02 (-0.2234048E-02) number of electron 325.9999647 magnetization augmentation part 9.1118389 magnetization Broyden mixing: rms(total) = 0.82307E-01 rms(broyden)= 0.80923E-01 rms(prec ) = 0.86715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 2.3468 2.3468 0.9642 0.9642 0.7949 0.6558 0.3753 0.4532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36761.17358885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25132024 PAW double counting = 35062.45567287 -34392.94999022 entropy T*S EENTRO = -0.02290225 eigenvalues EBANDS = -2571.69333175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37986469 eV energy without entropy = -444.35696244 energy(sigma->0) = -444.37223061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1624545E-02 (-0.1253628E-02) number of electron 325.9999646 magnetization augmentation part 9.1526224 magnetization Broyden mixing: rms(total) = 0.26122E-01 rms(broyden)= 0.25638E-01 rms(prec ) = 0.29945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 2.4063 2.4063 1.3050 0.9914 0.9914 0.8297 0.6505 0.3761 0.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36761.53790365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26594719 PAW double counting = 34936.23353487 -34266.65487301 entropy T*S EENTRO = -0.01904972 eigenvalues EBANDS = -2571.42210019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38148924 eV energy without entropy = -444.36243952 energy(sigma->0) = -444.37513933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2902004E-02 (-0.3041035E-03) number of electron 325.9999646 magnetization augmentation part 9.1548689 magnetization Broyden mixing: rms(total) = 0.20117E-01 rms(broyden)= 0.20110E-01 rms(prec ) = 0.23474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 2.6219 1.9806 1.9806 1.0126 1.0126 0.8712 0.8712 0.6524 0.3759 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36762.44952380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33050758 PAW double counting = 34921.38191898 -34251.80576940 entropy T*S EENTRO = -0.01913001 eigenvalues EBANDS = -2570.57534986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38439124 eV energy without entropy = -444.36526123 energy(sigma->0) = -444.37801457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1985879E-02 (-0.8477297E-04) number of electron 325.9999646 magnetization augmentation part 9.1439195 magnetization Broyden mixing: rms(total) = 0.57334E-02 rms(broyden)= 0.53731E-02 rms(prec ) = 0.78523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 3.0777 2.2476 2.2476 1.0106 1.0106 0.9990 0.8629 0.8629 0.6476 0.3759 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36763.14650230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37874680 PAW double counting = 34933.10514286 -34263.53720056 entropy T*S EENTRO = -0.01929795 eigenvalues EBANDS = -2569.92022124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38637712 eV energy without entropy = -444.36707917 energy(sigma->0) = -444.37994447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3220981E-02 (-0.6708567E-04) number of electron 325.9999647 magnetization augmentation part 9.1390478 magnetization Broyden mixing: rms(total) = 0.13065E-01 rms(broyden)= 0.12970E-01 rms(prec ) = 0.14287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 3.1960 2.3182 2.3182 1.0325 1.0325 1.1778 1.0148 0.8573 0.8573 0.6466 0.3759 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36763.62633976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39278646 PAW double counting = 34918.48254452 -34248.91477083 entropy T*S EENTRO = -0.01984706 eigenvalues EBANDS = -2569.45692671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38959810 eV energy without entropy = -444.36975104 energy(sigma->0) = -444.38298241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1561578E-02 (-0.3769576E-04) number of electron 325.9999646 magnetization augmentation part 9.1463088 magnetization Broyden mixing: rms(total) = 0.35933E-02 rms(broyden)= 0.34271E-02 rms(prec ) = 0.44835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 3.5243 2.3874 2.3874 1.0731 1.0731 1.1276 1.1276 0.8581 0.8581 0.7856 0.6504 0.3759 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36763.85680055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38393695 PAW double counting = 34913.19192521 -34243.62086035 entropy T*S EENTRO = -0.01919481 eigenvalues EBANDS = -2569.22312139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39115968 eV energy without entropy = -444.37196487 energy(sigma->0) = -444.38476141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1282722E-02 (-0.1778256E-04) number of electron 325.9999646 magnetization augmentation part 9.1461536 magnetization Broyden mixing: rms(total) = 0.18865E-02 rms(broyden)= 0.18834E-02 rms(prec ) = 0.24875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 4.1764 2.6636 2.4890 1.8018 1.0088 1.0088 1.0656 0.9677 0.9677 0.8070 0.8070 0.6472 0.3759 0.4253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.06742996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38868589 PAW double counting = 34916.21908262 -34246.64831930 entropy T*S EENTRO = -0.01928997 eigenvalues EBANDS = -2569.01812695 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39244240 eV energy without entropy = -444.37315243 energy(sigma->0) = -444.38601241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1092414E-02 (-0.1268513E-04) number of electron 325.9999646 magnetization augmentation part 9.1460411 magnetization Broyden mixing: rms(total) = 0.16185E-02 rms(broyden)= 0.16180E-02 rms(prec ) = 0.19261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 5.2965 2.7732 2.3265 2.0760 1.0468 1.0468 1.1211 1.1211 0.9856 0.9856 0.8086 0.8086 0.6475 0.3759 0.4253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.26933635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38843501 PAW double counting = 34922.12164288 -34252.55094834 entropy T*S EENTRO = -0.01927742 eigenvalues EBANDS = -2568.81700586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39353481 eV energy without entropy = -444.37425739 energy(sigma->0) = -444.38710901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.3758114E-03 (-0.3837567E-05) number of electron 325.9999646 magnetization augmentation part 9.1451038 magnetization Broyden mixing: rms(total) = 0.76933E-03 rms(broyden)= 0.74551E-03 rms(prec ) = 0.88214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 6.0353 2.9449 2.3316 2.3316 1.3059 1.3059 0.9991 0.9991 0.9990 0.9990 0.3759 0.4253 0.6477 0.8431 0.8431 0.7928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.37054422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38962264 PAW double counting = 34923.05826436 -34253.48760257 entropy T*S EENTRO = -0.01936273 eigenvalues EBANDS = -2568.71724339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39391063 eV energy without entropy = -444.37454790 energy(sigma->0) = -444.38745638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1626258E-03 (-0.1557766E-05) number of electron 325.9999646 magnetization augmentation part 9.1451476 magnetization Broyden mixing: rms(total) = 0.60540E-03 rms(broyden)= 0.60506E-03 rms(prec ) = 0.66634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 6.3672 3.0166 2.3612 2.1963 1.1767 1.1767 1.0553 1.0553 1.1795 1.1795 0.3759 0.4253 1.0047 1.0047 0.6475 0.8001 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.42141694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38959576 PAW double counting = 34923.84154741 -34254.27076023 entropy T*S EENTRO = -0.01934190 eigenvalues EBANDS = -2568.66665263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39407325 eV energy without entropy = -444.37473136 energy(sigma->0) = -444.38762595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5530563E-04 (-0.4928369E-06) number of electron 325.9999646 magnetization augmentation part 9.1456247 magnetization Broyden mixing: rms(total) = 0.12896E-02 rms(broyden)= 0.12846E-02 rms(prec ) = 0.13989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5865 6.8455 3.1604 2.5899 2.5899 1.7096 1.2312 1.2312 1.0016 1.0016 0.3759 0.4253 1.0154 1.0154 1.0470 1.0470 0.6476 0.8114 0.8114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.43072716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38858329 PAW double counting = 34922.78928067 -34253.21833003 entropy T*S EENTRO = -0.01929762 eigenvalues EBANDS = -2568.65659298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39412856 eV energy without entropy = -444.37483094 energy(sigma->0) = -444.38769602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.6097226E-04 (-0.7257533E-06) number of electron 325.9999646 magnetization augmentation part 9.1455352 magnetization Broyden mixing: rms(total) = 0.78985E-03 rms(broyden)= 0.78908E-03 rms(prec ) = 0.85034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 7.0616 3.2037 2.5962 2.5962 1.8134 1.1123 1.1123 1.0648 1.0648 1.2158 1.2158 0.3759 0.4253 0.9508 0.9508 0.6476 0.8123 0.8123 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.42263358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38704413 PAW double counting = 34920.92084845 -34251.34968286 entropy T*S EENTRO = -0.01932186 eigenvalues EBANDS = -2568.66339908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39418953 eV energy without entropy = -444.37486766 energy(sigma->0) = -444.38774891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8150426E-05 (-0.1277468E-06) number of electron 325.9999646 magnetization augmentation part 9.1455352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22046.87108106 -Hartree energ DENC = -36764.43191520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38748455 PAW double counting = 34921.29321143 -34251.72218313 entropy T*S EENTRO = -0.01933703 eigenvalues EBANDS = -2568.65441356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39419768 eV energy without entropy = -444.37486065 energy(sigma->0) = -444.38775200 -------------------------------------------------------------------------------------------------------- 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 -89.5862 2 -89.6279 3 -89.5845 4 -89.5981 5 -89.7212 6 -89.7374 7 -89.4593 8 -89.9318 9 -89.4592 10 -89.9245 11 -90.5546 12 -89.5604 13 -89.6025 14 -89.5670 15 -89.6414 16 -89.7191 17 -89.7200 18 -89.5689 19 -89.9240 20 -89.5765 21 -89.9326 22 -89.5816 23 -89.6357 24 -89.5843 25 -89.5989 26 -89.8622 27 -89.7103 28 -89.4345 29 -89.9321 30 -89.4540 31 -89.9235 32 -89.5644 33 -89.6014 34 -89.5641 35 -89.6408 36 -89.6653 37 -89.8399 38 -89.5910 39 -89.9202 40 -89.6004 41 -89.9297 42 -90.4926 43 -76.5699 44 -76.5907 45 -76.7262 46 -76.7318 47 -76.5128 48 -76.3575 49 -76.7292 50 -76.7286 51 -76.2939 52 -76.5321 53 -76.7244 54 -76.7295 55 -76.5681 56 -76.5256 57 -76.7316 58 -76.7236 59 -39.8009 60 -40.0356 61 -40.0665 62 -39.7421 63 -40.2054 64 -40.0644 65 -40.0363 66 -40.1664 67 -39.7092 68 -40.0398 69 -40.0647 70 -39.7351 71 -40.0641 72 -40.0327 73 -38.5654 74 -68.4212 75 -80.8123 76 -80.5451 77 -80.5703 78 -81.0386 79 -79.9523 80 -79.6757 E-fermi : -0.5560 XC(G=0): -5.5561 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3029 2.00000 2 -25.1344 2.00000 3 -24.6030 2.00000 4 -24.5657 2.00000 5 -24.0903 2.00000 6 -21.4662 2.00000 7 -21.4227 2.00000 8 -21.3567 2.00000 9 -20.9350 2.00000 10 -20.9344 2.00000 11 -20.9317 2.00000 12 -20.9289 2.00000 13 -20.9190 2.00000 14 -20.7844 2.00000 15 -20.7601 2.00000 16 -20.7089 2.00000 17 -20.6262 2.00000 18 -20.5843 2.00000 19 -20.5549 2.00000 20 -20.4952 2.00000 21 -20.4341 2.00000 22 -20.2138 2.00000 23 -16.4740 2.00000 24 -12.1143 2.00000 25 -11.4432 2.00000 26 -11.1232 2.00000 27 -11.0399 2.00000 28 -10.7337 2.00000 29 -10.7193 2.00000 30 -10.4887 2.00000 31 -10.4215 2.00000 32 -10.2324 2.00000 33 -10.1895 2.00000 34 -10.0892 2.00000 35 -10.0718 2.00000 36 -9.9840 2.00000 37 -9.9794 2.00000 38 -9.8399 2.00000 39 -9.8121 2.00000 40 -9.7923 2.00000 41 -9.5136 2.00000 42 -9.4727 2.00000 43 -9.3935 2.00000 44 -9.3820 2.00000 45 -9.2459 2.00000 46 -9.1428 2.00000 47 -9.0757 2.00000 48 -8.9103 2.00000 49 -8.8358 2.00000 50 -8.6942 2.00000 51 -8.6227 2.00000 52 -8.4924 2.00000 53 -8.4409 2.00000 54 -8.2484 2.00000 55 -8.1470 2.00000 56 -8.0288 2.00000 57 -7.9159 2.00000 58 -7.7663 2.00000 59 -7.5907 2.00000 60 -7.5574 2.00000 61 -7.4655 2.00000 62 -7.4385 2.00000 63 -7.3777 2.00000 64 -7.3532 2.00000 65 -7.0927 2.00000 66 -7.0334 2.00000 67 -6.9640 2.00000 68 -6.8787 2.00000 69 -6.8747 2.00000 70 -6.7887 2.00000 71 -6.7246 2.00000 72 -6.6696 2.00000 73 -6.5885 2.00000 74 -6.5804 2.00000 75 -6.5232 2.00000 76 -6.4919 2.00000 77 -6.4411 2.00000 78 -6.3289 2.00000 79 -6.1713 2.00000 80 -6.0993 2.00000 81 -6.0336 2.00000 82 -5.9245 2.00000 83 -5.8075 2.00000 84 -5.7291 2.00000 85 -5.6105 2.00000 86 -5.5598 2.00000 87 -5.5069 2.00000 88 -5.4898 2.00000 89 -5.4516 2.00000 90 -5.4273 2.00000 91 -5.3236 2.00000 92 -5.2293 2.00000 93 -5.2061 2.00000 94 -5.1340 2.00000 95 -5.0315 2.00000 96 -4.9273 2.00000 97 -4.8876 2.00000 98 -4.8165 2.00000 99 -4.7557 2.00000 100 -4.7526 2.00000 101 -4.7402 2.00000 102 -4.7298 2.00000 103 -4.5808 2.00000 104 -4.5621 2.00000 105 -4.4983 2.00000 106 -4.4647 2.00000 107 -4.4440 2.00000 108 -4.4183 2.00000 109 -4.3991 2.00000 110 -4.3825 2.00000 111 -4.3404 2.00000 112 -4.3063 2.00000 113 -4.2541 2.00000 114 -4.2501 2.00000 115 -4.2089 2.00000 116 -4.1805 2.00000 117 -4.1500 2.00000 118 -4.0989 2.00000 119 -4.0921 2.00000 120 -3.9712 2.00000 121 -3.9281 2.00000 122 -3.9156 2.00000 123 -3.8491 2.00000 124 -3.8451 2.00000 125 -3.7698 2.00000 126 -3.5400 2.00000 127 -3.4902 2.00000 128 -3.4711 2.00000 129 -3.4623 2.00000 130 -3.3839 2.00000 131 -3.3099 2.00000 132 -3.2687 2.00000 133 -3.2409 2.00000 134 -3.2128 2.00000 135 -3.2002 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-.539E+01 -.416E-03 -.262E-02 0.647E-03 0.156E+03 -.751E+03 -.201E+03 -.165E+03 0.760E+03 0.212E+03 0.921E+01 -.865E+01 -.115E+02 -.324E-02 0.753E-03 0.602E-02 -.188E+03 -.686E+03 0.251E+03 0.199E+03 0.686E+03 -.264E+03 -.102E+02 -.202E+00 0.128E+02 0.341E-02 -.130E-02 -.412E-02 ----------------------------------------------------------------------------------------------- -.704E+02 0.230E+01 0.554E+01 -.426E-12 -.341E-11 0.000E+00 0.704E+02 -.225E+01 -.554E+01 0.390E-02 -.203E-01 0.370E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50095 7.77641 0.68503 -0.000579 0.000522 0.010973 6.50192 9.75646 4.82077 -0.008811 -0.014800 0.001204 0.75288 7.77423 2.09387 -0.004511 -0.003484 -0.008143 0.75277 9.70542 3.44767 -0.013281 -0.027074 0.001013 6.55101 13.69768 4.72372 -0.019700 -0.030251 -0.029959 0.78714 13.60366 3.33490 0.028245 0.011610 0.050254 6.51964 11.61213 0.70174 -0.020162 -0.012152 -0.009391 6.47422 5.80374 4.79115 -0.001819 0.002059 -0.003744 0.76004 11.60604 2.09113 0.025729 -0.016167 0.024099 0.72626 5.78527 3.40505 -0.001258 0.009517 -0.003089 2.57513 16.61775 5.69697 0.025175 -0.009555 -0.126010 6.50331 7.79047 6.11820 0.001228 0.000098 -0.005228 6.50889 9.71591 10.17614 0.000956 -0.039894 -0.003755 0.75691 7.80033 7.51583 -0.004119 -0.016615 -0.007733 0.76016 9.77671 8.80173 0.006909 -0.017192 0.004084 6.52204 13.60731 10.28760 0.024449 -0.015023 -0.025110 0.77361 13.70851 8.92830 -0.000818 -0.179296 0.072750 6.51402 11.75064 6.10022 -0.006158 -0.008570 0.012080 6.47423 5.78410 10.21496 0.004912 0.015906 0.006011 0.75705 11.76960 7.51277 -0.002901 0.037928 0.026614 0.72788 5.80578 8.83148 0.000111 0.004468 0.002304 2.66761 7.77301 0.68531 0.008513 0.003273 0.007467 2.67103 9.75027 4.81548 0.003968 -0.002286 -0.010664 4.58421 7.77470 2.09252 0.003712 0.006589 -0.002578 4.58849 9.70910 3.44417 0.017896 -0.026073 -0.012134 2.71559 13.64402 4.68858 0.010683 -0.029083 -0.004688 4.64755 13.61310 3.33605 -0.043256 0.018706 0.044346 2.67953 11.59744 0.72481 0.011460 0.005001 -0.034891 2.64243 5.80176 4.79027 0.005221 -0.002964 -0.005135 4.60968 11.61206 2.08538 -0.022971 0.013093 0.047290 4.55796 5.78602 3.40475 0.006546 0.013852 -0.005678 2.67085 7.78873 6.11496 0.000270 -0.020169 0.008404 2.67347 9.71220 10.17950 0.001010 -0.018145 0.009464 4.58608 7.79226 7.51395 0.006284 -0.012431 -0.004727 4.59115 9.76112 8.80565 -0.002180 -0.008543 0.013709 2.67598 13.58506 10.31205 -0.006358 -0.011081 -0.024120 4.58587 13.63495 8.94716 -0.029369 0.002126 -0.003533 2.67245 11.73102 6.10859 0.007250 0.039337 -0.007453 2.64258 5.78258 10.21619 0.000014 0.008353 0.006419 4.59477 11.73921 7.50262 0.006122 0.021928 0.015936 4.55786 5.80281 8.83149 0.002905 -0.005536 0.005180 4.59119 16.65671 8.05726 0.100605 -0.073349 0.093114 2.72559 14.99987 5.63601 0.057998 0.007430 -0.019977 0.85195 14.93428 2.30278 -0.005397 -0.003336 -0.004388 2.55964 4.50385 5.86634 -0.000543 -0.006330 0.008029 0.64209 4.47654 2.34136 0.002409 0.000525 -0.002360 2.77378 14.91068 0.50607 0.016987 0.006641 0.023333 0.91858 15.13933 8.11633 -0.229194 0.296949 -0.088335 2.55874 4.47609 0.44482 0.000285 -0.006493 0.002895 0.64431 4.51527 7.74618 -0.000242 -0.001494 -0.004939 6.50105 15.06013 5.66337 -0.082544 -0.056834 -0.001734 4.70477 14.93411 2.29413 0.000920 -0.019428 -0.004341 6.39020 4.50699 5.86873 0.001802 -0.002232 0.005536 4.47495 4.47715 2.34111 0.002341 0.000532 -0.001350 6.60254 14.93729 0.48084 0.000802 0.001610 0.004943 4.54696 15.03094 8.06722 -0.032600 0.028616 -0.024927 6.39070 4.47761 0.44405 0.002639 0.003718 -0.000144 4.47494 4.51155 7.74755 0.000283 -0.009171 -0.005421 0.08834 15.02575 1.64793 -0.007518 0.012831 0.001367 7.15066 4.42450 6.52111 0.002336 -0.000088 0.000405 1.40027 4.38902 1.68861 0.001111 0.002380 0.002729 2.00782 15.03243 1.15209 -0.000835 -0.014294 -0.008240 0.15602 15.74968 8.00745 0.155767 -0.160863 0.032216 7.14866 4.39111 1.09740 -0.001130 0.002310 -0.003346 1.40530 4.42837 7.09489 0.001518 0.002851 0.002064 7.20641 15.73683 5.61612 0.041997 0.058494 -0.015508 3.92963 15.02943 1.65171 0.007056 0.005289 0.010483 3.31970 4.41976 6.51874 0.001966 0.002730 0.000689 5.23295 4.39099 1.68794 -0.000668 0.000866 0.002546 5.83677 15.03802 1.13407 -0.006689 0.013055 0.008495 3.31682 4.39004 1.09796 0.000608 0.001072 -0.001799 5.23588 4.42758 7.09577 0.001280 -0.000232 0.001050 3.45849 18.33149 6.96194 0.009320 -0.058977 -0.014306 3.51633 17.28796 6.92348 -0.107065 0.142714 -0.006748 6.13264 17.06182 7.79997 -0.042698 -0.003482 0.026326 2.89298 17.23480 4.25666 0.035807 -0.055457 0.086914 4.29466 17.21859 9.52604 0.004669 -0.026224 -0.096170 0.99281 16.92033 5.86875 0.007795 0.063272 0.003638 3.39852 20.06477 7.06029 0.009340 0.027710 -0.015315 4.41128 19.86530 5.79297 0.028163 0.128710 -0.029262 ----------------------------------------------------------------------------------- total drift: 0.040063 0.025817 -0.000006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3941976798 eV energy without entropy= -444.3748606470 energy(sigma->0) = -444.38775200 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.925 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.926 0.164 1.795 6 0.709 0.929 0.151 1.790 7 0.725 0.942 0.060 1.728 8 0.706 0.915 0.148 1.769 9 0.725 0.943 0.060 1.728 10 0.706 0.917 0.148 1.771 11 0.628 0.953 0.482 2.064 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.923 0.060 1.707 16 0.709 0.930 0.152 1.791 17 0.705 0.926 0.165 1.796 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.924 0.057 1.705 25 0.723 0.931 0.062 1.716 26 0.704 0.917 0.165 1.786 27 0.710 0.926 0.151 1.787 28 0.725 0.943 0.060 1.729 29 0.706 0.916 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.932 0.152 1.794 37 0.704 0.920 0.167 1.792 38 0.724 0.922 0.056 1.703 39 0.706 0.918 0.149 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.955 0.485 2.068 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.940 0.010 4.195 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.943 0.010 4.198 52 1.247 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.978 0.005 4.218 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 0.143 63 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.148 74 0.959 2.265 0.008 3.232 75 1.472 3.753 0.005 5.230 76 1.474 3.749 0.006 5.229 77 1.474 3.749 0.006 5.229 78 1.471 3.756 0.005 5.232 79 1.503 3.558 0.004 5.064 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 714.297 User time (sec): 712.525 System time (sec): 1.772 Elapsed time (sec): 714.354 Maximum memory used (kb): 1571884. Average memory used (kb): N/A Minor page faults: 166335 Major page faults: 0 Voluntary context switches: 7503