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 11:51:10 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.347 0.658 0.519- 76 1.62 43 1.72 74 1.73 80 1.74 78 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.62 16 2.39 20 2.39 36 2.40 18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.39 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.349 0.540 0.436- 43 1.63 6 2.36 38 2.38 27 2.38 27 0.607 0.543 0.314- 52 1.67 26 2.38 5 2.38 30 2.39 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.352 0.463 0.560- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.594 0.662 0.743- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.325 0.590 0.528- 26 1.63 11 1.72 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.781- 63 1.00 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.541- 66 0.99 5 1.64 52 0.618 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.043- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.108 0.627 0.706- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.954 0.622 0.536- 51 0.99 67 0.515 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.647- 79 1.00 74 0.450 0.688 0.641- 42 1.69 11 1.73 75 0.791 0.681 0.721- 42 1.60 76 0.267 0.682 0.393- 11 1.62 77 0.540 0.680 0.879- 42 1.60 78 0.139 0.663 0.588- 11 1.77 79 0.436 0.791 0.662- 73 1.00 80 0.554 0.658 0.454- 11 1.74 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) 0.849572730 0.308076260 0.062347580 0.850262340 0.385386400 0.444262660 0.099518090 0.307729280 0.192334010 0.099734420 0.383674930 0.317578800 0.860742840 0.543217990 0.439604410 0.102906060 0.537739620 0.304605780 0.846823680 0.459277700 0.066756700 0.845968340 0.230124960 0.442246480 0.099293980 0.458709540 0.191943250 0.095675160 0.229322210 0.313597680 0.346894550 0.657871510 0.518659110 0.850296160 0.308364220 0.565122630 0.849329650 0.384850860 0.938978040 0.099866950 0.309765610 0.694822880 0.100777250 0.388437240 0.813215720 0.852571010 0.537680240 0.950839560 0.104291090 0.542684190 0.820967160 0.851422930 0.464512830 0.559988600 0.845974490 0.229372810 0.942493990 0.101412540 0.466562700 0.690059740 0.096140340 0.230610400 0.814928750 0.349675540 0.308107900 0.062506640 0.350347520 0.384665550 0.443319930 0.599702590 0.308346710 0.192340460 0.600811500 0.384374520 0.317889240 0.349145490 0.540183700 0.435504870 0.606795150 0.542965790 0.313634620 0.354558010 0.459025550 0.069235030 0.345487580 0.229723200 0.442139340 0.602295680 0.461893780 0.200755210 0.595805120 0.229890270 0.313891000 0.349068830 0.307879030 0.564874660 0.351620150 0.384999850 0.939642680 0.599543050 0.308817170 0.693495630 0.600392210 0.387005570 0.811908090 0.354511620 0.537209400 0.953654130 0.601228670 0.541659300 0.818659360 0.351718360 0.463134660 0.560485240 0.346213470 0.229393110 0.942663180 0.601618850 0.465104880 0.690491940 0.595990380 0.230108270 0.814610740 0.593575410 0.662485690 0.742576150 0.325377590 0.590463320 0.527917320 0.113249440 0.589564680 0.208387960 0.334837800 0.178091990 0.540226220 0.084559060 0.177557690 0.215928920 0.363603640 0.589621820 0.046667680 0.109355420 0.604134770 0.780925000 0.334884550 0.177899720 0.041051760 0.085058740 0.180099560 0.713806710 0.874066390 0.591031830 0.540711550 0.617533180 0.591395980 0.208697000 0.834575980 0.178644920 0.540712850 0.585046550 0.178228150 0.215900770 0.861948940 0.590269150 0.043474720 0.595622610 0.596963130 0.742819010 0.834881960 0.177878750 0.040875760 0.584747830 0.179325140 0.714255470 0.013186840 0.594438730 0.148746140 0.933725960 0.175385210 0.600926650 0.183555340 0.174019140 0.155810280 0.263420630 0.594219480 0.107106100 0.107754150 0.626982790 0.705842660 0.933869810 0.174226920 0.100993130 0.184593100 0.176215980 0.654062410 0.953729690 0.621602520 0.535848190 0.515423370 0.595799460 0.150468600 0.433808690 0.174764510 0.600522710 0.684033260 0.174585270 0.155794950 0.763323330 0.594372280 0.105686450 0.433905720 0.174393500 0.101174260 0.684087030 0.175789890 0.654238120 0.441920790 0.751800860 0.646523510 0.450071560 0.688205610 0.641086750 0.790614190 0.680827790 0.721443060 0.266915450 0.682462000 0.393183460 0.539990130 0.680267400 0.878856880 0.138883890 0.662990090 0.587763680 0.436333700 0.790826140 0.662322320 0.553966600 0.658142750 0.453860700 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) 0.84957273 0.30807626 0.06234758 0.85026234 0.38538640 0.44426266 0.09951809 0.30772928 0.19233401 0.09973442 0.38367493 0.31757880 0.86074284 0.54321799 0.43960441 0.10290606 0.53773962 0.30460578 0.84682368 0.45927770 0.06675670 0.84596834 0.23012496 0.44224648 0.09929398 0.45870954 0.19194325 0.09567516 0.22932221 0.31359768 0.34689455 0.65787151 0.51865911 0.85029616 0.30836422 0.56512263 0.84932965 0.38485086 0.93897804 0.09986695 0.30976561 0.69482288 0.10077725 0.38843724 0.81321572 0.85257101 0.53768024 0.95083956 0.10429109 0.54268419 0.82096716 0.85142293 0.46451283 0.55998860 0.84597449 0.22937281 0.94249399 0.10141254 0.46656270 0.69005974 0.09614034 0.23061040 0.81492875 0.34967554 0.30810790 0.06250664 0.35034752 0.38466555 0.44331993 0.59970259 0.30834671 0.19234046 0.60081150 0.38437452 0.31788924 0.34914549 0.54018370 0.43550487 0.60679515 0.54296579 0.31363462 0.35455801 0.45902555 0.06923503 0.34548758 0.22972320 0.44213934 0.60229568 0.46189378 0.20075521 0.59580512 0.22989027 0.31389100 0.34906883 0.30787903 0.56487466 0.35162015 0.38499985 0.93964268 0.59954305 0.30881717 0.69349563 0.60039221 0.38700557 0.81190809 0.35451162 0.53720940 0.95365413 0.60122867 0.54165930 0.81865936 0.35171836 0.46313466 0.56048524 0.34621347 0.22939311 0.94266318 0.60161885 0.46510488 0.69049194 0.59599038 0.23010827 0.81461074 0.59357541 0.66248569 0.74257615 0.32537759 0.59046332 0.52791732 0.11324944 0.58956468 0.20838796 0.33483780 0.17809199 0.54022622 0.08455906 0.17755769 0.21592892 0.36360364 0.58962182 0.04666768 0.10935542 0.60413477 0.78092500 0.33488455 0.17789972 0.04105176 0.08505874 0.18009956 0.71380671 0.87406639 0.59103183 0.54071155 0.61753318 0.59139598 0.20869700 0.83457598 0.17864492 0.54071285 0.58504655 0.17822815 0.21590077 0.86194894 0.59026915 0.04347472 0.59562261 0.59696313 0.74281901 0.83488196 0.17787875 0.04087576 0.58474783 0.17932514 0.71425547 0.01318684 0.59443873 0.14874614 0.93372596 0.17538521 0.60092665 0.18355534 0.17401914 0.15581028 0.26342063 0.59421948 0.10710610 0.10775415 0.62698279 0.70584266 0.93386981 0.17422692 0.10099313 0.18459310 0.17621598 0.65406241 0.95372969 0.62160252 0.53584819 0.51542337 0.59579946 0.15046860 0.43380869 0.17476451 0.60052271 0.68403326 0.17458527 0.15579495 0.76332333 0.59437228 0.10568645 0.43390572 0.17439350 0.10117426 0.68408703 0.17578989 0.65423812 0.44192079 0.75180086 0.64652351 0.45007156 0.68820561 0.64108675 0.79061419 0.68082779 0.72144306 0.26691545 0.68246200 0.39318346 0.53999013 0.68026740 0.87885688 0.13888389 0.66299009 0.58776368 0.43633370 0.79082614 0.66232232 0.55396660 0.65814275 0.45386070 position of ions in cartesian coordinates (Angst): 6.51036079 7.80240098 0.67567693 6.51564534 9.76037304 4.81458995 0.76261708 7.79361329 2.08437367 0.76427483 9.71702801 3.44168403 6.59595846 13.75764746 4.76410729 0.78857943 13.61890116 3.30109204 6.48929454 11.63175889 0.72345971 6.48273999 5.82819076 4.79274009 0.76089970 11.61736955 2.08013891 0.73316832 5.80786015 3.39853959 2.65828763 16.66138544 5.62084363 6.51590450 7.80969391 6.12438087 6.50849804 9.74680985 10.17594915 0.76529042 7.84518579 7.52997620 0.77226614 9.83763923 8.81303019 6.53333691 13.61739729 10.30449553 0.79919305 13.74412833 8.89703456 6.52453905 11.76434484 6.06874206 6.48278711 5.80914166 10.21405242 0.77713444 11.81626025 7.47835682 0.73673304 5.84048511 8.83159475 2.67959863 7.80320230 0.67740071 2.68474808 9.74211665 4.80437334 4.59558092 7.80925045 2.08444357 4.60407861 9.73474597 3.44504835 2.67553680 13.68080042 4.71967951 4.64993191 13.75126019 3.39893992 2.71701349 11.62537288 0.75031802 2.64750587 5.81801571 4.79157898 4.61545203 11.69801425 2.17563641 4.56571422 5.82224696 3.40171838 2.67494935 7.79740589 6.12169356 2.69450037 9.75058320 10.18315203 4.59435835 7.82116541 7.51559245 4.60086554 9.80138047 8.79885907 2.71665800 13.60547271 10.33499776 4.60727542 13.71817176 8.87202434 2.69525296 11.72944103 6.07412427 2.65306844 5.80965578 10.21588597 4.61026541 11.77933921 7.48304068 4.56713388 5.82776807 8.82814839 4.54862772 16.77824508 8.04749081 2.49340101 14.95419213 5.72117726 0.86784178 14.93143300 2.25835450 2.56589555 4.51039336 5.85457200 0.64798453 4.49686157 2.34007785 2.78633105 14.93288014 0.50574978 0.83800152 15.30043801 8.46308727 2.56625380 4.50552389 0.44488860 0.65181363 4.56123748 7.73570891 6.69805815 14.96859033 5.85983165 4.73221851 14.97781287 2.26170365 6.39543919 4.52439697 5.85984574 4.48327022 4.51384177 2.33977278 6.60520092 14.94927455 0.47114684 4.56431562 15.11880762 8.05012274 6.39778395 4.50499280 0.44298124 4.48098110 4.54162436 7.74057223 0.10105207 15.05487416 1.61200059 7.15523540 4.44184091 6.51239835 1.40660293 4.40724354 1.68855652 2.01861863 15.04932139 1.16073665 0.82573083 15.87909154 7.64940043 7.15633774 4.41250582 1.09448881 1.41455538 4.46288115 7.08824439 7.30852599 15.74282974 5.80712616 3.94974083 15.08933628 1.63066734 3.32431937 4.42612093 6.50802074 5.24181527 4.42158147 1.68839038 5.84942301 15.05319124 1.14535154 3.32506292 4.41672466 1.09645176 5.24222732 4.45208991 7.09014861 3.38648321 19.04025894 7.00654337 3.44894337 17.42963292 6.94762379 6.05855560 17.24278078 7.81846602 2.04539978 17.28416910 4.26103138 4.13799837 17.22858823 9.52440051 1.06428114 16.79101962 6.36974782 3.34366878 20.02862099 7.17775919 4.24510145 16.66825492 4.91860641 -------------------------------------------------------------------------------------------------------- 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 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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 2366 Maximum index for augmentation-charges 4213 (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) : 0.2095605E+04 (-0.1161030E+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 = 24189.12807914 -Hartree energ DENC = -38366.33969442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18094658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00322075 eigenvalues EBANDS = -537.44868779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.60477565 eV energy without entropy = 2095.60799639 energy(sigma->0) = 2095.60584923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237560E+04 (-0.2148765E+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 = 24189.12807914 -Hartree energ DENC = -38366.33969442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18094658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02190927 eigenvalues EBANDS = -2775.03373102 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.95513756 eV energy without entropy = -141.97704683 energy(sigma->0) = -141.96244065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3243300E+03 (-0.3209036E+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 = 24189.12807914 -Hartree energ DENC = -38366.33969442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18094658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01418404 eigenvalues EBANDS = -3099.32763891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.28513877 eV energy without entropy = -466.27095473 energy(sigma->0) = -466.28041075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1274153E+02 (-0.1269172E+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 = 24189.12807914 -Hartree energ DENC = -38366.33969442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18094658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01605399 eigenvalues EBANDS = -3112.06729873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.02666853 eV energy without entropy = -479.01061454 energy(sigma->0) = -479.02131720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4573799E+00 (-0.4571371E+00) number of electron 325.9999890 magnetization augmentation part 12.1962343 magnetization Broyden mixing: rms(total) = 0.42649E+01 rms(broyden)= 0.42616E+01 rms(prec ) = 0.44490E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38366.33969442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.18094658 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01610839 eigenvalues EBANDS = -3112.52462427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.48404847 eV energy without entropy = -479.46794009 energy(sigma->0) = -479.47867901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3220241E+02 (-0.1431081E+02) number of electron 325.9999895 magnetization augmentation part 9.4210080 magnetization Broyden mixing: rms(total) = 0.27013E+01 rms(broyden)= 0.26993E+01 rms(prec ) = 0.27613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38770.63303121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38236306 PAW double counting = 19882.58007850 -19213.57479343 entropy T*S EENTRO = 0.00778901 eigenvalues EBANDS = -2696.05399495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.28163566 eV energy without entropy = -447.28942467 energy(sigma->0) = -447.28423199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1529058E+01 (-0.6951644E+01) number of electron 325.9999915 magnetization augmentation part 9.0973321 magnetization Broyden mixing: rms(total) = 0.13580E+01 rms(broyden)= 0.13562E+01 rms(prec ) = 0.14251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 1.1967 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38823.31363514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33661212 PAW double counting = 26824.51297294 -26155.49689228 entropy T*S EENTRO = -0.01170084 eigenvalues EBANDS = -2648.84800394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.81069378 eV energy without entropy = -448.79899294 energy(sigma->0) = -448.80679350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2392690E+01 (-0.7866570E+00) number of electron 325.9999898 magnetization augmentation part 9.0213176 magnetization Broyden mixing: rms(total) = 0.96359E+00 rms(broyden)= 0.96125E+00 rms(prec ) = 0.10371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 1.3351 1.2424 0.5055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38831.45972294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90159921 PAW double counting = 30737.84207435 -30068.43046152 entropy T*S EENTRO = -0.00101574 eigenvalues EBANDS = -2641.28043044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.41800373 eV energy without entropy = -446.41698799 energy(sigma->0) = -446.41766515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5035995E+00 (-0.2116188E+01) number of electron 325.9999914 magnetization augmentation part 9.4107527 magnetization Broyden mixing: rms(total) = 0.54194E+00 rms(broyden)= 0.53805E+00 rms(prec ) = 0.62483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 2.2314 0.9646 0.9646 0.4228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38848.31173550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.28672735 PAW double counting = 32853.17041061 -32183.58980554 entropy T*S EENTRO = -0.00767146 eigenvalues EBANDS = -2626.47948207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.92160326 eV energy without entropy = -446.91393180 energy(sigma->0) = -446.91904611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.1025427E+01 (-0.8789739E-01) number of electron 325.9999904 magnetization augmentation part 9.2214161 magnetization Broyden mixing: rms(total) = 0.20779E+00 rms(broyden)= 0.20537E+00 rms(prec ) = 0.22374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 2.2953 1.0440 1.0440 0.9058 0.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38878.41864000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34704827 PAW double counting = 34921.49160937 -34252.16885928 entropy T*S EENTRO = -0.06277082 eigenvalues EBANDS = -2598.09451760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89617671 eV energy without entropy = -445.83340588 energy(sigma->0) = -445.87525310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3025080E-01 (-0.8401866E-01) number of electron 325.9999911 magnetization augmentation part 9.2524603 magnetization Broyden mixing: rms(total) = 0.17949E+00 rms(broyden)= 0.17848E+00 rms(prec ) = 0.21084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 2.2460 1.5206 0.9388 0.9388 0.5499 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38882.14584082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79397594 PAW double counting = 35004.95691402 -34335.59789838 entropy T*S EENTRO = -0.06359653 eigenvalues EBANDS = -2594.87993508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92642751 eV energy without entropy = -445.86283098 energy(sigma->0) = -445.90522866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2047277E-01 (-0.7955408E-01) number of electron 325.9999902 magnetization augmentation part 9.1271534 magnetization Broyden mixing: rms(total) = 0.28770E+00 rms(broyden)= 0.28606E+00 rms(prec ) = 0.32453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 2.2962 2.2962 0.9204 0.9204 0.9346 0.5152 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38880.62978438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87363505 PAW double counting = 34903.46431996 -34234.04243157 entropy T*S EENTRO = -0.04987936 eigenvalues EBANDS = -2596.57271333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94690027 eV energy without entropy = -445.89702092 energy(sigma->0) = -445.93027382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.8703725E-01 (-0.1962059E+00) number of electron 325.9999915 magnetization augmentation part 9.3349937 magnetization Broyden mixing: rms(total) = 0.42945E+00 rms(broyden)= 0.42689E+00 rms(prec ) = 0.49447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 2.3499 2.3499 0.9098 0.9098 0.8392 0.6945 0.4250 0.2991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38879.63883503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69532562 PAW double counting = 34625.51569981 -33955.97032252 entropy T*S EENTRO = -0.00029566 eigenvalues EBANDS = -2597.64546309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03393753 eV energy without entropy = -446.03364187 energy(sigma->0) = -446.03383898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.1338705E+00 (-0.2017374E-01) number of electron 325.9999909 magnetization augmentation part 9.2512085 magnetization Broyden mixing: rms(total) = 0.12528E+00 rms(broyden)= 0.12436E+00 rms(prec ) = 0.14518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.4688 2.4688 1.0140 0.9708 0.9708 0.6218 0.6218 0.4416 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38879.00384408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79567097 PAW double counting = 34630.66889060 -33961.13690784 entropy T*S EENTRO = -0.06766097 eigenvalues EBANDS = -2598.16616909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90006706 eV energy without entropy = -445.83240608 energy(sigma->0) = -445.87751340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1579885E-02 (-0.8980798E-02) number of electron 325.9999906 magnetization augmentation part 9.2077769 magnetization Broyden mixing: rms(total) = 0.50837E-01 rms(broyden)= 0.48411E-01 rms(prec ) = 0.55420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 2.5834 2.5834 1.1191 0.9263 0.9263 0.7057 0.7057 0.5124 0.4760 0.3168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38878.77394348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82939054 PAW double counting = 34612.77066543 -33943.22938786 entropy T*S EENTRO = -0.07596801 eigenvalues EBANDS = -2598.43235692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90164694 eV energy without entropy = -445.82567893 energy(sigma->0) = -445.87632427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.3741949E-02 (-0.6134822E-03) number of electron 325.9999906 magnetization augmentation part 9.2158061 magnetization Broyden mixing: rms(total) = 0.17844E-01 rms(broyden)= 0.17830E-01 rms(prec ) = 0.21188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 2.6787 2.3529 1.4233 0.9849 0.9849 0.8974 0.6488 0.6488 0.5645 0.4396 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38878.53800639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84402004 PAW double counting = 34571.12398202 -33901.56870700 entropy T*S EENTRO = -0.07628026 eigenvalues EBANDS = -2598.70035065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90538889 eV energy without entropy = -445.82910863 energy(sigma->0) = -445.87996214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2249158E-02 (-0.1592059E-03) number of electron 325.9999906 magnetization augmentation part 9.2071026 magnetization Broyden mixing: rms(total) = 0.43284E-01 rms(broyden)= 0.43212E-01 rms(prec ) = 0.49921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 2.7933 2.1946 2.1946 0.9818 0.9818 0.7480 0.7480 0.8244 0.5813 0.5813 0.4686 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38878.61574127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88127113 PAW double counting = 34571.63933239 -33902.08646773 entropy T*S EENTRO = -0.07555890 eigenvalues EBANDS = -2598.66042702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90763805 eV energy without entropy = -445.83207915 energy(sigma->0) = -445.88245175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1683721E-02 (-0.3041926E-03) number of electron 325.9999907 magnetization augmentation part 9.2208467 magnetization Broyden mixing: rms(total) = 0.15883E-01 rms(broyden)= 0.15384E-01 rms(prec ) = 0.18866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 3.0152 2.3955 2.0499 1.1419 0.9026 0.9026 0.7804 0.7804 0.8353 0.5906 0.5906 0.4617 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38878.69990851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89914030 PAW double counting = 34564.39640936 -33894.84651667 entropy T*S EENTRO = -0.07688197 eigenvalues EBANDS = -2598.59151763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90932177 eV energy without entropy = -445.83243980 energy(sigma->0) = -445.88369445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1995277E-02 (-0.6858614E-04) number of electron 325.9999907 magnetization augmentation part 9.2224834 magnetization Broyden mixing: rms(total) = 0.16607E-01 rms(broyden)= 0.16590E-01 rms(prec ) = 0.19656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 3.1368 2.3944 2.3944 1.0356 1.0356 1.0259 1.0259 0.7594 0.7594 0.7084 0.7084 0.5421 0.4650 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38878.22774231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88590778 PAW double counting = 34541.43896715 -33871.88492704 entropy T*S EENTRO = -0.07706971 eigenvalues EBANDS = -2599.05640626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91131705 eV energy without entropy = -445.83424734 energy(sigma->0) = -445.88562714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1679191E-02 (-0.7183490E-04) number of electron 325.9999907 magnetization augmentation part 9.2194133 magnetization Broyden mixing: rms(total) = 0.30620E-02 rms(broyden)= 0.28225E-02 rms(prec ) = 0.38437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 3.8681 2.3651 2.3651 1.5054 1.1049 1.1049 0.9558 0.9558 0.7665 0.7665 0.6813 0.6813 0.5609 0.4630 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.92506447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88466284 PAW double counting = 34543.99946142 -33874.44781644 entropy T*S EENTRO = -0.07675941 eigenvalues EBANDS = -2599.35743352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91299624 eV energy without entropy = -445.83623682 energy(sigma->0) = -445.88740977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1654813E-02 (-0.2571503E-04) number of electron 325.9999907 magnetization augmentation part 9.2191757 magnetization Broyden mixing: rms(total) = 0.24511E-02 rms(broyden)= 0.24382E-02 rms(prec ) = 0.28649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 4.3338 2.8767 2.2696 2.2696 1.0495 1.0495 1.0173 1.0173 0.7640 0.7640 0.8699 0.7094 0.7094 0.5581 0.4634 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.70548330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88419093 PAW double counting = 34545.13169054 -33875.57950175 entropy T*S EENTRO = -0.07666595 eigenvalues EBANDS = -2599.57883487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91465105 eV energy without entropy = -445.83798511 energy(sigma->0) = -445.88909574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.9371793E-03 (-0.1578986E-04) number of electron 325.9999907 magnetization augmentation part 9.2169670 magnetization Broyden mixing: rms(total) = 0.75130E-02 rms(broyden)= 0.74877E-02 rms(prec ) = 0.86879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 5.2797 2.9171 2.3082 2.3082 1.0892 1.0892 0.9918 0.9918 0.7763 0.7763 0.8892 0.8892 0.6939 0.6939 0.5617 0.4633 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.57503056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88486885 PAW double counting = 34554.67148609 -33885.11937610 entropy T*S EENTRO = -0.07642455 eigenvalues EBANDS = -2599.71106531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91558823 eV energy without entropy = -445.83916368 energy(sigma->0) = -445.89011338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.2456475E-03 (-0.1149044E-04) number of electron 325.9999907 magnetization augmentation part 9.2195558 magnetization Broyden mixing: rms(total) = 0.33780E-02 rms(broyden)= 0.33033E-02 rms(prec ) = 0.37991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 5.6989 3.1867 2.3528 2.0098 1.0877 1.0877 1.1157 1.1157 0.7628 0.7628 0.9718 0.8864 0.8864 0.8348 0.7006 0.5651 0.4632 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.55654729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88430909 PAW double counting = 34555.41635974 -33885.86354197 entropy T*S EENTRO = -0.07660179 eigenvalues EBANDS = -2599.72976501 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91583388 eV energy without entropy = -445.83923209 energy(sigma->0) = -445.89029995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.1613693E-03 (-0.3209354E-05) number of electron 325.9999907 magnetization augmentation part 9.2195195 magnetization Broyden mixing: rms(total) = 0.33249E-02 rms(broyden)= 0.33222E-02 rms(prec ) = 0.37732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 6.3602 3.0303 2.2960 2.0298 1.1693 1.1693 1.2141 1.2141 0.9285 0.9285 0.7705 0.7705 0.3161 0.9112 0.9112 0.4632 0.7156 0.7156 0.5642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.53842193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88482167 PAW double counting = 34555.95429456 -33886.40214293 entropy T*S EENTRO = -0.07671020 eigenvalues EBANDS = -2599.74778977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91599525 eV energy without entropy = -445.83928505 energy(sigma->0) = -445.89042518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7092625E-04 (-0.1389840E-05) number of electron 325.9999907 magnetization augmentation part 9.2188855 magnetization Broyden mixing: rms(total) = 0.11911E-02 rms(broyden)= 0.11822E-02 rms(prec ) = 0.13327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 6.6751 3.0847 2.1989 2.1989 1.8618 1.1730 1.1730 1.0055 1.0055 1.0260 1.0260 0.7658 0.7658 0.3161 0.8855 0.8855 0.4632 0.7299 0.7299 0.5643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.51159524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88415000 PAW double counting = 34554.94350442 -33885.39145215 entropy T*S EENTRO = -0.07673907 eigenvalues EBANDS = -2599.77388750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91606617 eV energy without entropy = -445.83932711 energy(sigma->0) = -445.89048649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.7263726E-04 (-0.1229609E-05) number of electron 325.9999907 magnetization augmentation part 9.2183738 magnetization Broyden mixing: rms(total) = 0.12417E-02 rms(broyden)= 0.12270E-02 rms(prec ) = 0.14259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 7.2610 3.2692 2.6159 2.1470 2.1470 1.2539 1.2539 1.1312 1.1312 1.0081 1.0081 0.3161 0.7678 0.7678 0.8853 0.8853 0.4632 0.5643 0.7339 0.7339 0.7556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.48771730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88354785 PAW double counting = 34554.49484641 -33884.94238245 entropy T*S EENTRO = -0.07667719 eigenvalues EBANDS = -2599.79770948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91613881 eV energy without entropy = -445.83946162 energy(sigma->0) = -445.89057975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.4872555E-04 (-0.7063318E-06) number of electron 325.9999907 magnetization augmentation part 9.2189339 magnetization Broyden mixing: rms(total) = 0.69650E-03 rms(broyden)= 0.68744E-03 rms(prec ) = 0.79902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 7.4456 3.1848 2.8434 2.3604 1.8330 1.1441 1.1441 1.2681 1.2681 1.0105 1.0105 0.3161 0.7673 0.7673 0.9221 0.9221 0.4632 0.8004 0.8004 0.7374 0.7374 0.5644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.48380728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88366497 PAW double counting = 34554.75629343 -33885.20366833 entropy T*S EENTRO = -0.07667026 eigenvalues EBANDS = -2599.80195341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91618754 eV energy without entropy = -445.83951728 energy(sigma->0) = -445.89063078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1478187E-04 (-0.2123081E-06) number of electron 325.9999907 magnetization augmentation part 9.2186057 magnetization Broyden mixing: rms(total) = 0.56169E-03 rms(broyden)= 0.55705E-03 rms(prec ) = 0.63912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 7.5607 3.7168 2.6851 2.1682 2.1682 1.2695 1.2695 1.3231 1.3231 0.9915 0.9915 0.3161 0.7677 0.7677 0.9632 0.9632 1.0044 1.0044 0.4632 0.5644 0.7412 0.7412 0.7191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.47749626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88388912 PAW double counting = 34554.48279712 -33884.93033368 entropy T*S EENTRO = -0.07666866 eigenvalues EBANDS = -2599.80834330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91620232 eV energy without entropy = -445.83953366 energy(sigma->0) = -445.89064610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1454378E-04 (-0.1519769E-06) number of electron 325.9999907 magnetization augmentation part 9.2185049 magnetization Broyden mixing: rms(total) = 0.83861E-03 rms(broyden)= 0.83783E-03 rms(prec ) = 0.96224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 7.6035 3.6799 2.9195 2.3157 1.9538 1.2723 1.2723 1.2643 1.2643 1.2882 0.3161 0.9782 0.9782 0.7677 0.7677 0.9473 0.9473 0.9302 0.4632 0.5643 0.6999 0.6999 0.7312 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.47535310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88410349 PAW double counting = 34554.74208294 -33885.18987397 entropy T*S EENTRO = -0.07666841 eigenvalues EBANDS = -2599.81046116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91621686 eV energy without entropy = -445.83954845 energy(sigma->0) = -445.89066073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5136415E-05 (-0.7606158E-07) number of electron 325.9999907 magnetization augmentation part 9.2185049 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24189.12807914 -Hartree energ DENC = -38877.47108836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88400452 PAW double counting = 34554.40249883 -33884.85013022 entropy T*S EENTRO = -0.07667671 eigenvalues EBANDS = -2599.81478342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91622200 eV energy without entropy = -445.83954529 energy(sigma->0) = -445.89066310 -------------------------------------------------------------------------------------------------------- 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 -89.9208 2 -89.9240 3 -89.9166 4 -89.9099 5 -90.0389 6 -90.0452 7 -89.7960 8 -90.2688 9 -89.7883 10 -90.2613 11 -89.9097 12 -89.8904 13 -89.9282 14 -89.9214 15 -90.0118 16 -90.2220 17 -90.1970 18 -89.9016 19 -90.2518 20 -89.9602 21 -90.2670 22 -89.9222 23 -89.9260 24 -89.9216 25 -89.8940 26 -89.9765 27 -90.1380 28 -89.7999 29 -90.2683 30 -89.8208 31 -90.2655 32 -89.8881 33 -89.9398 34 -89.9028 35 -89.9720 36 -90.2045 37 -90.3260 38 -89.9014 39 -90.2530 40 -89.9658 41 -90.2644 42 -90.1073 43 -76.0974 44 -76.8392 45 -77.0364 46 -77.0394 47 -76.7991 48 -76.2455 49 -77.0419 50 -77.0464 51 -76.3518 52 -76.8241 53 -77.0334 54 -77.0404 55 -76.8262 56 -76.6139 57 -77.0421 58 -77.0359 59 -40.0290 60 -40.3496 61 -40.3772 62 -39.9043 63 -39.4578 64 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-.806E+01 0.418E-02 0.390E-02 0.162E-02 0.148E+02 -.819E+03 -.302E+02 -.168E+02 0.862E+03 0.377E+02 0.208E+01 -.438E+02 -.771E+01 0.845E-04 -.493E-02 -.388E-03 -.230E+03 -.688E+03 0.233E+03 0.260E+03 0.691E+03 -.247E+03 -.304E+02 -.397E+01 0.134E+02 -.170E-02 0.460E-02 0.707E-02 ----------------------------------------------------------------------------------------------- -.870E+02 0.696E+02 0.426E+02 -.171E-12 0.909E-12 0.568E-13 0.870E+02 -.697E+02 -.426E+02 -.918E-03 0.493E-01 0.433E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51036 7.80240 0.67568 0.000178 -0.000151 -0.000473 6.51565 9.76037 4.81459 0.001194 -0.002900 0.002514 0.76262 7.79361 2.08437 0.001118 0.000357 0.009987 0.76427 9.71703 3.44168 -0.002571 -0.001849 0.000655 6.59596 13.75765 4.76411 -0.021416 -0.015162 0.047852 0.78858 13.61890 3.30109 0.003101 -0.000666 -0.027535 6.48929 11.63176 0.72346 0.002696 -0.013773 -0.002685 6.48274 5.82819 4.79274 0.001649 -0.003551 0.004337 0.76090 11.61737 2.08014 -0.002011 0.003621 0.015754 0.73317 5.80786 3.39854 0.002457 -0.003711 -0.004285 2.65829 16.66139 5.62084 0.351779 -0.161890 -0.078423 6.51590 7.80969 6.12438 0.001034 -0.002375 -0.003884 6.50850 9.74681 10.17595 0.004105 0.000165 0.001297 0.76529 7.84519 7.52998 0.001573 -0.001260 0.005970 0.77227 9.83764 8.81303 -0.007355 -0.007563 -0.000076 6.53334 13.61740 10.30450 0.001360 -0.013432 0.007972 0.79919 13.74413 8.89703 0.007220 0.354108 -0.118595 6.52454 11.76434 6.06874 -0.004810 0.007307 -0.016178 6.48279 5.80914 10.21405 0.001983 0.000753 0.006151 0.77713 11.81626 7.47836 0.001758 -0.000837 -0.004030 0.73673 5.84049 8.83159 0.003870 -0.000180 -0.007058 2.67960 7.80320 0.67740 0.001329 -0.003092 -0.003533 2.68475 9.74212 4.80437 -0.002352 0.011010 0.002560 4.59558 7.80925 2.08444 0.001319 0.000619 0.009645 4.60408 9.73475 3.44505 0.000561 -0.018140 0.008607 2.67554 13.68080 4.71968 0.074601 0.191475 0.095617 4.64993 13.75126 3.39894 -0.004129 -0.043252 -0.058936 2.71701 11.62537 0.75032 -0.001761 -0.001574 -0.002646 2.64751 5.81802 4.79158 0.001858 -0.002397 0.004927 4.61545 11.69801 2.17564 0.014336 -0.038813 -0.031335 4.56571 5.82225 3.40172 -0.000038 0.000201 -0.006255 2.67495 7.79741 6.12169 0.002816 0.003393 -0.008468 2.69450 9.75058 10.18315 -0.006361 0.001915 0.008541 4.59436 7.82117 7.51559 0.000434 0.002957 0.006578 4.60087 9.80138 8.79886 -0.001587 -0.002717 0.002851 2.71666 13.60547 10.33500 0.007540 -0.004934 0.003405 4.60728 13.71817 8.87202 -0.004475 -0.056862 0.018654 2.69525 11.72944 6.07412 -0.002281 0.063767 -0.018259 2.65307 5.80966 10.21589 0.000975 -0.001127 0.005394 4.61027 11.77934 7.48304 0.003140 0.002598 0.011618 4.56713 5.82777 8.82815 0.002910 -0.003148 -0.006512 4.54863 16.77825 8.04749 -0.135497 0.151043 -0.007679 2.49340 14.95419 5.72118 0.207517 0.348078 -0.217457 0.86784 14.93143 2.25835 -0.011374 -0.002174 -0.018193 2.56590 4.51039 5.85457 0.002883 0.003027 -0.002126 0.64798 4.49686 2.34008 0.002203 0.001369 0.000127 2.78633 14.93288 0.50575 -0.001407 0.000553 0.016914 0.83800 15.30044 8.46309 -0.024839 -0.235460 0.202183 2.56625 4.50552 0.44489 0.002505 0.001584 -0.001160 0.65181 4.56124 7.73571 0.000829 0.003015 -0.001222 6.69806 14.96859 5.85983 0.054682 -0.020727 0.006877 4.73222 14.97781 2.26170 -0.024567 0.017008 0.021516 6.39544 4.52440 5.85985 0.003033 0.000321 -0.002828 4.48327 4.51384 2.33977 0.002437 0.002316 0.001046 6.60520 14.94927 0.47115 -0.035506 0.004223 0.036867 4.56432 15.11881 8.05012 0.038766 0.055204 0.005056 6.39778 4.50499 0.44298 0.002259 0.003158 -0.000990 4.48098 4.54162 7.74057 0.002857 0.000809 -0.000267 0.10105 15.05487 1.61200 0.009878 -0.000772 0.013032 7.15524 4.44184 6.51240 0.001415 -0.000551 -0.000588 1.40660 4.40724 1.68856 0.001705 -0.002961 -0.000249 2.01862 15.04932 1.16074 0.014421 -0.002977 -0.013629 0.82573 15.87909 7.64940 0.128258 -0.068151 -0.112890 7.15634 4.41251 1.09449 0.001685 -0.003516 -0.001378 1.41456 4.46288 7.08824 0.000485 -0.002043 0.001446 7.30853 15.74283 5.80713 -0.035205 0.019877 -0.049804 3.94974 15.08934 1.63067 0.011453 -0.007378 0.039792 3.32432 4.42612 6.50802 0.002026 -0.001686 -0.001946 5.24182 4.42158 1.68839 0.001381 -0.001906 -0.000993 5.84942 15.05319 1.14535 0.015669 0.013675 -0.017156 3.32506 4.41672 1.09645 0.000410 -0.002090 0.000691 5.24223 4.45209 7.09015 0.001181 -0.004841 0.000095 3.38648 19.04026 7.00654 -0.055760 0.768927 0.248015 3.44894 17.42963 6.94762 -0.153620 0.107968 0.036502 6.05856 17.24278 7.81847 -0.130622 -0.029894 -0.011310 2.04540 17.28417 4.26103 -0.117093 -0.028505 0.085535 4.13800 17.22859 9.52440 0.083787 -0.063671 0.105193 1.06428 16.79102 6.36975 0.074209 -0.018750 -0.022077 3.34367 20.02862 7.17776 0.032518 -0.733575 -0.184656 4.24510 16.66825 4.91861 -0.412708 -0.509420 -0.034007 ----------------------------------------------------------------------------------- total drift: 0.027926 0.021462 0.082927 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9162219993 eV energy without entropy= -445.8395452918 energy(sigma->0) = -445.89066310 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.919 0.172 1.796 6 0.713 0.923 0.153 1.789 7 0.727 0.938 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.915 0.149 1.770 11 0.596 0.883 0.445 1.924 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.904 0.153 1.776 17 0.708 0.901 0.182 1.791 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.912 0.054 1.693 21 0.706 0.914 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.931 0.062 1.716 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.707 0.923 0.177 1.807 27 0.713 0.902 0.152 1.767 28 0.727 0.938 0.059 1.723 29 0.707 0.914 0.148 1.769 30 0.729 0.926 0.057 1.712 31 0.707 0.914 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.778 37 0.707 0.903 0.175 1.786 38 0.727 0.922 0.056 1.704 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.952 0.483 2.063 43 1.245 2.941 0.006 4.192 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.193 48 1.239 2.956 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.199 52 1.246 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.968 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.135 0.006 0.000 0.141 63 0.134 0.006 0.000 0.140 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.126 0.006 0.000 0.132 74 1.010 2.074 0.006 3.091 75 1.475 3.748 0.006 5.228 76 1.474 3.750 0.005 5.229 77 1.474 3.748 0.006 5.228 78 1.471 3.742 0.003 5.216 79 1.472 3.731 0.006 5.209 80 1.478 3.713 0.004 5.195 -------------------------------------------------- tot 61.80 110.29 5.02 177.10 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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): 812.157 User time (sec): 809.877 System time (sec): 2.280 Elapsed time (sec): 812.364 Maximum memory used (kb): 1588188. Average memory used (kb): N/A Minor page faults: 177614 Major page faults: 0 Voluntary context switches: 9901