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 09:10:05 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- 4 2.36 12 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.350 0.657 0.520- 76 1.60 78 1.61 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.098 0.540 0.822- 48 1.63 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 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 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.70 43 0.361 0.593 0.519- 11 1.63 26 1.66 44 0.112 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.360 0.589 0.046- 62 1.01 36 1.68 48 0.110 0.595 0.744- 63 0.99 17 1.63 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.017 0.622 0.738- 48 0.99 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.459 0.727 0.641- 74 1.06 74 0.471 0.685 0.633- 73 1.06 11 1.69 42 1.70 75 0.808 0.672 0.721- 42 1.62 76 0.390 0.680 0.386- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.146 0.670 0.537- 11 1.61 79 0.422 0.793 0.668- 80 1.61 80 0.577 0.796 0.568- 79 1.61 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) 0.847787550 0.306652220 0.063448320 0.848080400 0.385024110 0.444653690 0.097597910 0.306682850 0.193231670 0.098026290 0.382896650 0.318113160 0.853651870 0.540634460 0.434675460 0.103344350 0.537074900 0.308579620 0.849175950 0.457868030 0.065198160 0.844101140 0.228825870 0.441969020 0.099012840 0.458107470 0.193077770 0.094160960 0.228203370 0.314294830 0.350126610 0.657022820 0.520359420 0.847583950 0.307304580 0.564183170 0.849091440 0.383005160 0.938932500 0.097660930 0.307364700 0.693092910 0.098882050 0.385283540 0.812046240 0.849845170 0.536546000 0.949216150 0.097968040 0.540374770 0.822360210 0.849699960 0.463869460 0.562946710 0.844095090 0.228087650 0.942801810 0.098743950 0.463955210 0.692918790 0.094075180 0.228845310 0.815077210 0.347519210 0.306604980 0.063465940 0.348429660 0.384764280 0.444330750 0.597680510 0.306531090 0.192973770 0.598463360 0.382751130 0.317733330 0.355375670 0.538804020 0.433115280 0.605294310 0.536914910 0.307273530 0.348577600 0.457778620 0.065580440 0.344309550 0.228732110 0.441939740 0.599449930 0.457890620 0.192450520 0.594231290 0.228030580 0.313985480 0.347774990 0.307170610 0.564251390 0.348394470 0.382967960 0.939081550 0.597710360 0.307366870 0.693254470 0.598786540 0.385163660 0.812628480 0.347454120 0.536469700 0.950054250 0.597121900 0.538874620 0.824350830 0.349182760 0.463208250 0.563663350 0.343955280 0.228055170 0.942855660 0.599586580 0.463532200 0.692578440 0.594016530 0.228851410 0.815185870 0.603940300 0.658185570 0.740638200 0.361135300 0.592921470 0.518685400 0.111637840 0.589510330 0.212829940 0.333235650 0.177603400 0.541635930 0.083133900 0.176551400 0.216059820 0.360482400 0.588599760 0.045985580 0.110371700 0.595317500 0.743789330 0.333077970 0.176417860 0.041119150 0.083299890 0.177849300 0.714994290 0.842429100 0.595747440 0.516672370 0.613971730 0.588610180 0.209848170 0.833267660 0.177772130 0.541867200 0.583334150 0.176342040 0.215856860 0.862007600 0.589080760 0.044351320 0.591458750 0.594061890 0.742797590 0.833353480 0.176461130 0.041112920 0.583219110 0.177888210 0.715037940 0.011756360 0.593089860 0.152611930 0.932552550 0.174517800 0.602062280 0.182116270 0.173063430 0.155880480 0.261093390 0.593148620 0.106205700 0.017319780 0.622469670 0.737965770 0.932191690 0.173134250 0.101496060 0.182629660 0.174515760 0.654891260 0.939419430 0.620845150 0.519070700 0.512445490 0.592789860 0.151142140 0.432408680 0.174346130 0.601888460 0.682203070 0.172943080 0.155531150 0.762056130 0.593037050 0.104749360 0.432119710 0.172977470 0.101278410 0.682541530 0.174609750 0.654894330 0.458577200 0.727043370 0.640657780 0.470695820 0.685499410 0.633228100 0.807766220 0.672090000 0.721114220 0.389995010 0.680429520 0.386432300 0.561965800 0.681021620 0.874851000 0.145787300 0.670433870 0.537464760 0.422029380 0.793079020 0.667532150 0.576989440 0.796337370 0.568091040 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) 0.84778755 0.30665222 0.06344832 0.84808040 0.38502411 0.44465369 0.09759791 0.30668285 0.19323167 0.09802629 0.38289665 0.31811316 0.85365187 0.54063446 0.43467546 0.10334435 0.53707490 0.30857962 0.84917595 0.45786803 0.06519816 0.84410114 0.22882587 0.44196902 0.09901284 0.45810747 0.19307777 0.09416096 0.22820337 0.31429483 0.35012661 0.65702282 0.52035942 0.84758395 0.30730458 0.56418317 0.84909144 0.38300516 0.93893250 0.09766093 0.30736470 0.69309291 0.09888205 0.38528354 0.81204624 0.84984517 0.53654600 0.94921615 0.09796804 0.54037477 0.82236021 0.84969996 0.46386946 0.56294671 0.84409509 0.22808765 0.94280181 0.09874395 0.46395521 0.69291879 0.09407518 0.22884531 0.81507721 0.34751921 0.30660498 0.06346594 0.34842966 0.38476428 0.44433075 0.59768051 0.30653109 0.19297377 0.59846336 0.38275113 0.31773333 0.35537567 0.53880402 0.43311528 0.60529431 0.53691491 0.30727353 0.34857760 0.45777862 0.06558044 0.34430955 0.22873211 0.44193974 0.59944993 0.45789062 0.19245052 0.59423129 0.22803058 0.31398548 0.34777499 0.30717061 0.56425139 0.34839447 0.38296796 0.93908155 0.59771036 0.30736687 0.69325447 0.59878654 0.38516366 0.81262848 0.34745412 0.53646970 0.95005425 0.59712190 0.53887462 0.82435083 0.34918276 0.46320825 0.56366335 0.34395528 0.22805517 0.94285566 0.59958658 0.46353220 0.69257844 0.59401653 0.22885141 0.81518587 0.60394030 0.65818557 0.74063820 0.36113530 0.59292147 0.51868540 0.11163784 0.58951033 0.21282994 0.33323565 0.17760340 0.54163593 0.08313390 0.17655140 0.21605982 0.36048240 0.58859976 0.04598558 0.11037170 0.59531750 0.74378933 0.33307797 0.17641786 0.04111915 0.08329989 0.17784930 0.71499429 0.84242910 0.59574744 0.51667237 0.61397173 0.58861018 0.20984817 0.83326766 0.17777213 0.54186720 0.58333415 0.17634204 0.21585686 0.86200760 0.58908076 0.04435132 0.59145875 0.59406189 0.74279759 0.83335348 0.17646113 0.04111292 0.58321911 0.17788821 0.71503794 0.01175636 0.59308986 0.15261193 0.93255255 0.17451780 0.60206228 0.18211627 0.17306343 0.15588048 0.26109339 0.59314862 0.10620570 0.01731978 0.62246967 0.73796577 0.93219169 0.17313425 0.10149606 0.18262966 0.17451576 0.65489126 0.93941943 0.62084515 0.51907070 0.51244549 0.59278986 0.15114214 0.43240868 0.17434613 0.60188846 0.68220307 0.17294308 0.15553115 0.76205613 0.59303705 0.10474936 0.43211971 0.17297747 0.10127841 0.68254153 0.17460975 0.65489433 0.45857720 0.72704337 0.64065778 0.47069582 0.68549941 0.63322810 0.80776622 0.67209000 0.72111422 0.38999501 0.68042952 0.38643230 0.56196580 0.68102162 0.87485100 0.14578730 0.67043387 0.53746476 0.42202938 0.79307902 0.66753215 0.57698944 0.79633737 0.56809104 position of ions in cartesian coordinates (Angst): 6.49668077 7.76633545 0.68760594 6.49892491 9.75119761 4.81882765 0.74790254 7.76711120 2.09410185 0.75118526 9.69731714 3.44747502 6.54161964 13.69221646 4.71069098 0.79193809 13.60206633 3.34415757 6.50732022 11.59605730 0.70656941 6.46843145 5.79528975 4.78973318 0.75874529 11.60212141 2.09243399 0.72156485 5.77952419 3.40609479 2.68305523 16.63989134 5.63927033 6.49512057 7.78285725 6.11419970 6.50667261 9.70006528 10.17545562 0.74838547 7.78437987 7.51122807 0.75774304 9.75776799 8.80035623 6.51244852 13.58867131 10.28690221 0.75073889 13.68563950 8.91213141 6.51133576 11.74805072 6.10079986 6.46838508 5.77659344 10.21738834 0.75668476 11.75022244 7.50934109 0.72090751 5.79578209 8.83320364 2.66307446 7.76513904 0.68779689 2.67005133 9.74461711 4.81532786 4.58008552 7.76326769 2.09130692 4.58608457 9.69363167 3.44335871 2.72327930 13.64585837 4.69378290 4.63843083 13.59801439 3.33000314 2.67118501 11.59379289 0.71071228 2.63847851 5.79291516 4.78941587 4.59364476 11.59662942 2.08563632 4.55365380 5.77514808 3.40274228 2.66503453 7.77946430 6.11493902 2.66978166 9.69912315 10.17707092 4.58031426 7.78443482 7.51297894 4.58856113 9.75473189 8.80666612 2.66257567 13.58673892 10.29598492 4.57580483 13.64764640 8.93370428 2.67582241 11.73130478 6.10856628 2.63576371 5.77577085 10.21797193 4.59469192 11.73950920 7.50565262 4.55200807 5.79593658 8.83438122 4.62805491 16.66933938 8.02648874 2.76741592 15.01644773 5.62112854 0.85549193 14.93005652 2.30649340 2.55361811 4.49801923 5.86984940 0.63706339 4.47137607 2.34149644 2.76241268 14.90699524 0.49835769 0.84578937 15.07713007 8.06063835 2.55240979 4.46799401 0.44561892 0.63833539 4.50424694 7.74857902 6.45561844 15.08801881 5.59931281 4.70492676 14.90725914 2.27417918 6.38541341 4.50229252 5.87235573 4.47014792 4.46607377 2.33929691 6.60565044 14.91917714 0.48064679 4.53240755 15.04533024 8.04989061 6.38607105 4.46908987 0.44555140 4.46926636 4.50523238 7.74905207 0.09009016 15.02071241 1.65389516 7.14624345 4.41987271 6.52470546 1.39557519 4.38303904 1.68931729 2.00078476 15.02220058 1.15097878 0.13272321 15.76479136 7.99752692 7.14347814 4.38483264 1.09993919 1.39950935 4.41982104 7.09722686 7.19886503 15.72364844 5.62530413 3.92692103 15.01311455 1.63796667 3.31359096 4.41552496 6.52282173 5.22779035 4.37999103 1.68553151 5.83971233 15.01937494 1.13519605 3.31137655 4.38086200 1.09758046 5.23038400 4.42220145 7.09726013 3.51412294 18.41324580 6.94297493 3.60698914 17.36109516 6.86245756 6.18999332 17.02148576 7.81490229 2.98857076 17.23269411 4.18786731 4.30640012 17.24768975 9.48098775 1.11718266 16.97954228 5.82464534 3.23405334 20.08567788 7.23421947 4.42152778 20.16819950 6.15655030 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2357 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088840E+04 (-0.1160579E+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 = 21708.04025540 -Hartree energ DENC = -35892.03959141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72932706 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00186185 eigenvalues EBANDS = -536.97958908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.83961671 eV energy without entropy = 2088.83775485 energy(sigma->0) = 2088.83899609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2229427E+04 (-0.2142081E+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 = 21708.04025540 -Hartree energ DENC = -35892.03959141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72932706 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00659660 eigenvalues EBANDS = -2766.41107814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.58713761 eV energy without entropy = -140.59373421 energy(sigma->0) = -140.58933647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3206806E+03 (-0.3170957E+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 = 21708.04025540 -Hartree energ DENC = -35892.03959141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72932706 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01545616 eigenvalues EBANDS = -3087.06967008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.26778231 eV energy without entropy = -461.25232615 energy(sigma->0) = -461.26263026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1370713E+02 (-0.1350716E+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 = 21708.04025540 -Hartree energ DENC = -35892.03959141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72932706 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03576078 eigenvalues EBANDS = -3100.75649509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.97491194 eV energy without entropy = -474.93915116 energy(sigma->0) = -474.96299168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.5307414E+00 (-0.5278893E+00) number of electron 325.9999772 magnetization augmentation part 12.3427335 magnetization Broyden mixing: rms(total) = 0.43357E+01 rms(broyden)= 0.43326E+01 rms(prec ) = 0.45399E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -35892.03959141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72932706 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02419061 eigenvalues EBANDS = -3101.29880662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.50565330 eV energy without entropy = -475.48146269 energy(sigma->0) = -475.49758976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1847019E+02 (-0.2310642E+02) number of electron 325.9999801 magnetization augmentation part 7.8782595 magnetization Broyden mixing: rms(total) = 0.41087E+01 rms(broyden)= 0.41068E+01 rms(prec ) = 0.45086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5393 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36276.64457923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.03470667 PAW double counting = 19960.98948235 -19292.61060118 entropy T*S EENTRO = 0.01720273 eigenvalues EBANDS = -2718.74380803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.03546708 eV energy without entropy = -457.05266982 energy(sigma->0) = -457.04120133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.6640379E+01 (-0.4265159E+01) number of electron 325.9999807 magnetization augmentation part 9.4384006 magnetization Broyden mixing: rms(total) = 0.20213E+01 rms(broyden)= 0.20187E+01 rms(prec ) = 0.21208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 1.1560 0.3840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36319.38523094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43380029 PAW double counting = 23579.96558309 -22909.53668542 entropy T*S EENTRO = -0.02951605 eigenvalues EBANDS = -2669.76516895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.39508838 eV energy without entropy = -450.36557232 energy(sigma->0) = -450.38524969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.4631556E+01 (-0.8041491E+00) number of electron 325.9999805 magnetization augmentation part 9.5308661 magnetization Broyden mixing: rms(total) = 0.11664E+01 rms(broyden)= 0.11663E+01 rms(prec ) = 0.12673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 0.4227 0.9401 2.0039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36365.16394476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.03422154 PAW double counting = 29055.16036524 -28385.55032679 entropy T*S EENTRO = -0.02375331 eigenvalues EBANDS = -2623.14222381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76353228 eV energy without entropy = -445.73977897 energy(sigma->0) = -445.75561451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5570992E+00 (-0.2245000E+01) number of electron 325.9999798 magnetization augmentation part 8.9335339 magnetization Broyden mixing: rms(total) = 0.96173E+00 rms(broyden)= 0.95388E+00 rms(prec ) = 0.99460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 2.0096 0.9648 0.3982 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36403.41282452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51127493 PAW double counting = 34825.47513369 -34156.98468720 entropy T*S EENTRO = 0.03191144 eigenvalues EBANDS = -2590.86356946 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.32063151 eV energy without entropy = -446.35254295 energy(sigma->0) = -446.33126865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.4294554E+00 (-0.1700893E+00) number of electron 325.9999799 magnetization augmentation part 8.8974555 magnetization Broyden mixing: rms(total) = 0.87061E+00 rms(broyden)= 0.87033E+00 rms(prec ) = 0.91019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 1.8287 0.9660 0.4292 0.7538 0.7538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36403.54399414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67197232 PAW double counting = 34965.85635795 -34297.18251172 entropy T*S EENTRO = 0.02255244 eigenvalues EBANDS = -2590.63768260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89117614 eV energy without entropy = -445.91372858 energy(sigma->0) = -445.89869362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.9371345E+00 (-0.7103033E-01) number of electron 325.9999798 magnetization augmentation part 8.9522058 magnetization Broyden mixing: rms(total) = 0.62070E+00 rms(broyden)= 0.62060E+00 rms(prec ) = 0.65880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 1.9035 1.9035 1.1025 0.8948 0.4371 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36397.49697221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00852451 PAW double counting = 34184.52575458 -33515.24194759 entropy T*S EENTRO = 0.00334626 eigenvalues EBANDS = -2595.67487677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95404161 eV energy without entropy = -444.95738787 energy(sigma->0) = -444.95515703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2840245E+00 (-0.5043858E+00) number of electron 325.9999809 magnetization augmentation part 9.7449108 magnetization Broyden mixing: rms(total) = 0.13844E+01 rms(broyden)= 0.13739E+01 rms(prec ) = 0.15116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.2921 1.1341 1.1341 0.8284 0.8284 0.4175 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36405.53833284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84664893 PAW double counting = 33788.58010729 -33118.65054472 entropy T*S EENTRO = 0.00097002 eigenvalues EBANDS = -2588.39904441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23806611 eV energy without entropy = -445.23903614 energy(sigma->0) = -445.23838945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.8840016E+00 (-0.7484643E-01) number of electron 325.9999799 magnetization augmentation part 9.0172126 magnetization Broyden mixing: rms(total) = 0.36757E+00 rms(broyden)= 0.33906E+00 rms(prec ) = 0.37831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 2.3485 1.1876 1.1876 0.7144 0.7144 0.6894 0.4336 0.2614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36406.24127770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98539733 PAW double counting = 34623.10753707 -33953.48918638 entropy T*S EENTRO = 0.01820263 eigenvalues EBANDS = -2587.65686706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35406449 eV energy without entropy = -444.37226712 energy(sigma->0) = -444.36013203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4617879E-01 (-0.1482137E-01) number of electron 325.9999799 magnetization augmentation part 9.0291217 magnetization Broyden mixing: rms(total) = 0.26009E+00 rms(broyden)= 0.25931E+00 rms(prec ) = 0.29134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 2.3355 1.2736 0.8438 0.8438 1.1109 0.8353 0.6143 0.4178 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36409.39075574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94798641 PAW double counting = 34669.37286433 -33999.75625872 entropy T*S EENTRO = -0.00407680 eigenvalues EBANDS = -2584.49213238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40024328 eV energy without entropy = -444.39616648 energy(sigma->0) = -444.39888435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.5646586E-01 (-0.1657934E-02) number of electron 325.9999801 magnetization augmentation part 9.1262190 magnetization Broyden mixing: rms(total) = 0.78946E-01 rms(broyden)= 0.77054E-01 rms(prec ) = 0.85712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 2.3490 1.2235 1.2235 1.2539 1.2539 0.7180 0.7180 0.6282 0.4237 0.3053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36413.12484781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99198195 PAW double counting = 34722.02271707 -34052.38708585 entropy T*S EENTRO = -0.02865148 eigenvalues EBANDS = -2580.74002091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34377742 eV energy without entropy = -444.31512594 energy(sigma->0) = -444.33422693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1575248E-01 (-0.8543568E-03) number of electron 325.9999801 magnetization augmentation part 9.1194239 magnetization Broyden mixing: rms(total) = 0.80610E-01 rms(broyden)= 0.80587E-01 rms(prec ) = 0.90909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 2.6251 1.6640 1.6640 1.2193 0.8995 0.8995 0.8086 0.8086 0.6548 0.4224 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36416.32297140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09189518 PAW double counting = 34796.34189717 -34126.73112114 entropy T*S EENTRO = -0.02665574 eigenvalues EBANDS = -2577.63470357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35952990 eV energy without entropy = -444.33287416 energy(sigma->0) = -444.35064465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4035396E-02 (-0.8027561E-02) number of electron 325.9999802 magnetization augmentation part 9.1586812 magnetization Broyden mixing: rms(total) = 0.39854E-01 rms(broyden)= 0.37787E-01 rms(prec ) = 0.41210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 2.5235 2.5235 1.2867 1.2867 0.9966 0.9966 0.8224 0.8224 0.5871 0.5871 0.4223 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36423.27949643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27618918 PAW double counting = 34932.34640842 -34262.77049473 entropy T*S EENTRO = -0.01973349 eigenvalues EBANDS = -2570.83856786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36356530 eV energy without entropy = -444.34383181 energy(sigma->0) = -444.35698747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6018321E-02 (-0.2811893E-03) number of electron 325.9999802 magnetization augmentation part 9.1590118 magnetization Broyden mixing: rms(total) = 0.30790E-01 rms(broyden)= 0.30721E-01 rms(prec ) = 0.33955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 2.6225 2.3685 1.2725 1.2725 1.0564 1.0564 0.8067 0.8067 0.3066 0.5139 0.5139 0.4228 0.5068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36424.22765140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27658218 PAW double counting = 34926.17407512 -34256.60372565 entropy T*S EENTRO = -0.01961966 eigenvalues EBANDS = -2569.89137382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36958362 eV energy without entropy = -444.34996396 energy(sigma->0) = -444.36304373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3794816E-03 (-0.1145558E-03) number of electron 325.9999802 magnetization augmentation part 9.1560112 magnetization Broyden mixing: rms(total) = 0.17795E-01 rms(broyden)= 0.17778E-01 rms(prec ) = 0.19916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 2.5244 2.2214 1.3563 1.3563 1.1044 1.1044 0.8042 0.8042 0.8235 0.8235 0.6330 0.6330 0.4224 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36424.58972348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28866694 PAW double counting = 34931.54518946 -34261.98077997 entropy T*S EENTRO = -0.01994144 eigenvalues EBANDS = -2569.53474527 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36920414 eV energy without entropy = -444.34926270 energy(sigma->0) = -444.36255699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.6457140E-03 (-0.3885750E-04) number of electron 325.9999802 magnetization augmentation part 9.1487753 magnetization Broyden mixing: rms(total) = 0.60347E-02 rms(broyden)= 0.58593E-02 rms(prec ) = 0.69012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 2.7964 2.4504 1.7848 1.7848 1.1370 1.1370 0.8571 0.8571 0.7880 0.7880 0.7892 0.6637 0.6637 0.4224 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36425.30661575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31103120 PAW double counting = 34934.70886740 -34265.14971003 entropy T*S EENTRO = -0.02068414 eigenvalues EBANDS = -2568.83486814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36984985 eV energy without entropy = -444.34916571 energy(sigma->0) = -444.36295514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1652987E-02 (-0.3764150E-04) number of electron 325.9999802 magnetization augmentation part 9.1515472 magnetization Broyden mixing: rms(total) = 0.11296E-01 rms(broyden)= 0.11288E-01 rms(prec ) = 0.12589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 2.6442 2.6442 1.9683 1.9683 1.1120 1.1120 1.1501 0.8236 0.8236 0.8244 0.8244 0.7266 0.6688 0.6688 0.4224 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36426.51558277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32829077 PAW double counting = 34926.35265437 -34256.79043665 entropy T*S EENTRO = -0.02023459 eigenvalues EBANDS = -2567.64832357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37150284 eV energy without entropy = -444.35126825 energy(sigma->0) = -444.36475798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.6246978E-03 (-0.1699467E-04) number of electron 325.9999802 magnetization augmentation part 9.1483721 magnetization Broyden mixing: rms(total) = 0.41758E-02 rms(broyden)= 0.41164E-02 rms(prec ) = 0.46333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 2.9565 2.5034 1.9474 1.9474 1.1371 1.1371 0.8763 0.8763 0.9651 0.8382 0.8382 0.7052 0.7052 0.6832 0.6832 0.4224 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36427.09961091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33305280 PAW double counting = 34919.71711796 -34250.15744505 entropy T*S EENTRO = -0.02068024 eigenvalues EBANDS = -2567.06669169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37212754 eV energy without entropy = -444.35144729 energy(sigma->0) = -444.36523412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.3430259E-03 (-0.1448920E-04) number of electron 325.9999802 magnetization augmentation part 9.1485195 magnetization Broyden mixing: rms(total) = 0.29511E-02 rms(broyden)= 0.29442E-02 rms(prec ) = 0.33874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 2.9511 2.6325 1.9204 1.9204 1.0607 1.0607 1.0518 1.0518 1.0601 0.8463 0.8463 0.8255 0.8255 0.7192 0.6647 0.6647 0.3067 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36427.29403471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33174936 PAW double counting = 34918.45073471 -34248.89103036 entropy T*S EENTRO = -0.02073219 eigenvalues EBANDS = -2566.87128699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37247056 eV energy without entropy = -444.35173838 energy(sigma->0) = -444.36555983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3814547E-03 (-0.2968956E-05) number of electron 325.9999802 magnetization augmentation part 9.1479632 magnetization Broyden mixing: rms(total) = 0.17261E-02 rms(broyden)= 0.17006E-02 rms(prec ) = 0.19940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 3.4646 2.8925 2.3047 1.8962 1.8962 1.3072 1.3072 0.8868 0.8868 0.9462 0.9462 0.8581 0.8581 0.3067 0.4224 0.6811 0.6811 0.7027 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36427.55224385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32962780 PAW double counting = 34914.65206530 -34245.09118804 entropy T*S EENTRO = -0.02090279 eigenvalues EBANDS = -2566.61234005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37285202 eV energy without entropy = -444.35194923 energy(sigma->0) = -444.36588442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.6110645E-03 (-0.7401970E-05) number of electron 325.9999802 magnetization augmentation part 9.1459250 magnetization Broyden mixing: rms(total) = 0.66539E-02 rms(broyden)= 0.66191E-02 rms(prec ) = 0.72993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 4.1541 2.8162 2.1630 2.0333 2.0333 1.2176 1.2176 0.9166 0.9166 0.9400 0.9400 0.3067 0.4224 0.8553 0.8553 0.9185 0.9185 0.6671 0.6671 0.7384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36428.08520738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32998300 PAW double counting = 34911.57031324 -34242.00862650 entropy T*S EENTRO = -0.02134833 eigenvalues EBANDS = -2566.08070672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37346308 eV energy without entropy = -444.35211475 energy(sigma->0) = -444.36634697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.2923880E-04 (-0.2219769E-05) number of electron 325.9999802 magnetization augmentation part 9.1477148 magnetization Broyden mixing: rms(total) = 0.27129E-02 rms(broyden)= 0.26946E-02 rms(prec ) = 0.28930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 4.3716 2.7323 2.6719 1.9826 1.9826 1.2914 1.2914 1.0983 1.0983 0.8858 0.8858 0.8449 0.8449 0.3067 0.4224 0.8137 0.8137 0.8611 0.6679 0.6679 0.7446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36428.24424154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33076819 PAW double counting = 34912.26772612 -34242.70565958 entropy T*S EENTRO = -0.02105302 eigenvalues EBANDS = -2565.92316209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37349232 eV energy without entropy = -444.35243930 energy(sigma->0) = -444.36647465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4858263E-04 (-0.1168294E-05) number of electron 325.9999802 magnetization augmentation part 9.1478623 magnetization Broyden mixing: rms(total) = 0.18942E-02 rms(broyden)= 0.18908E-02 rms(prec ) = 0.20301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 4.6453 2.8179 2.6157 1.9362 1.9362 1.2913 1.2913 1.1953 1.1953 0.8862 0.8862 0.8522 0.8522 0.3067 0.4224 0.8326 0.8326 0.8344 0.8344 0.6664 0.6664 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36428.34327975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33308412 PAW double counting = 34914.38420231 -34244.82220633 entropy T*S EENTRO = -0.02101808 eigenvalues EBANDS = -2565.82645279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37354090 eV energy without entropy = -444.35252282 energy(sigma->0) = -444.36653488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2069709E-04 (-0.3854491E-06) number of electron 325.9999802 magnetization augmentation part 9.1477993 magnetization Broyden mixing: rms(total) = 0.16577E-02 rms(broyden)= 0.16576E-02 rms(prec ) = 0.17967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 5.5841 2.7396 2.7396 2.0063 2.0063 1.4113 1.4113 1.2714 1.2714 0.8954 0.8954 1.1289 0.8594 0.8594 0.3067 0.4224 1.0002 1.0002 0.8807 0.8807 0.6675 0.6675 0.7317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36428.37146627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33312411 PAW double counting = 34914.63724511 -34245.07505828 entropy T*S EENTRO = -0.02101932 eigenvalues EBANDS = -2565.79851655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37356160 eV energy without entropy = -444.35254228 energy(sigma->0) = -444.36655516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.4637754E-04 (-0.2232089E-05) number of electron 325.9999802 magnetization augmentation part 9.1481604 magnetization Broyden mixing: rms(total) = 0.71354E-03 rms(broyden)= 0.68649E-03 rms(prec ) = 0.75432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 5.9380 2.6351 2.6351 2.0886 2.0886 1.4816 1.4198 1.4198 1.1685 1.1685 0.8962 0.8962 0.8645 0.8645 0.9140 0.9140 0.3067 0.4224 0.7965 0.7965 0.6659 0.6659 0.6995 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36428.52632619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33602702 PAW double counting = 34917.49451726 -34247.93239953 entropy T*S EENTRO = -0.02088478 eigenvalues EBANDS = -2565.64667136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37360798 eV energy without entropy = -444.35272319 energy(sigma->0) = -444.36664638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5673599E-05 (-0.4621939E-06) number of electron 325.9999802 magnetization augmentation part 9.1481604 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21708.04025540 -Hartree energ DENC = -36428.53505627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33598260 PAW double counting = 34917.53267145 -34247.97048111 entropy T*S EENTRO = -0.02088266 eigenvalues EBANDS = -2565.63797728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37361365 eV energy without entropy = -444.35273099 energy(sigma->0) = -444.36665277 -------------------------------------------------------------------------------------------------------- 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 -89.5547 2 -89.6042 3 -89.5560 4 -89.5691 5 -89.7083 6 -89.7250 7 -89.4283 8 -89.9015 9 -89.4389 10 -89.8937 11 -90.5310 12 -89.5293 13 -89.5709 14 -89.5300 15 -89.6073 16 -89.6806 17 -89.6763 18 -89.5455 19 -89.8923 20 -89.5403 21 -89.9004 22 -89.5530 23 -89.6111 24 -89.5536 25 -89.5643 26 -89.8647 27 -89.6852 28 -89.4100 29 -89.9037 30 -89.4159 31 -89.8949 32 -89.5323 33 -89.5686 34 -89.5338 35 -89.6169 36 -89.6483 37 -89.8416 38 -89.5772 39 -89.8915 40 -89.5771 41 -89.9019 42 -90.5423 43 -76.6027 44 -76.5714 45 -76.6966 46 -76.7014 47 -76.4883 48 -76.3512 49 -76.7001 50 -76.6962 51 -76.3244 52 -76.5309 53 -76.6944 54 -76.6985 55 -76.5155 56 -76.5537 57 -76.7005 58 -76.6946 59 -39.7841 60 -40.0010 61 -40.0364 62 -39.7140 63 -40.1104 64 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-.562E+01 0.471E-03 -.958E-02 -.534E-03 0.202E+03 -.699E+03 -.195E+03 -.215E+03 0.705E+03 0.207E+03 0.129E+02 -.587E+01 -.118E+02 -.114E-01 -.950E-03 0.123E-01 -.212E+03 -.683E+03 0.210E+03 0.225E+03 0.686E+03 -.222E+03 -.130E+02 -.313E+01 0.118E+02 0.102E-01 0.104E-02 -.985E-02 ----------------------------------------------------------------------------------------------- -.813E+02 0.154E+01 0.126E+01 0.171E-12 0.114E-12 -.568E-13 0.813E+02 -.150E+01 -.128E+01 -.181E-02 -.985E-01 0.381E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49668 7.76634 0.68761 0.001062 -0.002423 0.000309 6.49892 9.75120 4.81883 -0.002603 -0.000413 0.007030 0.74790 7.76711 2.09410 0.002460 -0.000656 -0.002970 0.75119 9.69732 3.44748 -0.002374 0.002743 -0.001825 6.54162 13.69222 4.71069 0.000655 -0.041679 -0.026347 0.79194 13.60207 3.34416 -0.003922 0.005114 -0.003530 6.50732 11.59606 0.70657 0.000060 0.006438 -0.005014 6.46843 5.79529 4.78973 0.001915 0.000447 0.001137 0.75875 11.60212 2.09243 0.003018 -0.003311 0.000881 0.72156 5.77952 3.40609 0.004205 -0.002769 -0.003316 2.68306 16.63989 5.63927 -0.156724 0.289700 0.112366 6.49512 7.78286 6.11420 0.002599 0.001429 0.004739 6.50667 9.70007 10.17546 -0.002706 0.002273 0.002527 0.74839 7.78438 7.51123 0.003559 -0.000259 0.001857 0.75774 9.75777 8.80036 0.000361 -0.004844 -0.011203 6.51245 13.58867 10.28690 -0.019619 0.008263 -0.024151 0.75074 13.68564 8.91213 -0.037957 -0.402943 0.323509 6.51134 11.74805 6.10080 0.000800 -0.009348 -0.002259 6.46839 5.77659 10.21739 0.000802 -0.001809 -0.001096 0.75668 11.75022 7.50934 -0.005665 -0.014834 0.014232 0.72091 5.79578 8.83320 0.001913 0.002421 -0.007337 2.66307 7.76514 0.68780 0.002872 -0.000480 0.000710 2.67005 9.74462 4.81533 -0.001676 0.002079 0.004066 4.58009 7.76327 2.09131 -0.002627 0.001200 0.000419 4.58608 9.69363 3.44336 0.000214 0.001359 -0.003157 2.72328 13.64586 4.69378 -0.003457 -0.025594 -0.035926 4.63843 13.59801 3.33000 0.008791 -0.028462 -0.019105 2.67119 11.59379 0.71071 0.005633 0.009557 -0.004362 2.63848 5.79292 4.78942 0.001114 0.000081 -0.000675 4.59364 11.59663 2.08564 -0.003322 -0.004361 0.006585 4.55365 5.77515 3.40274 0.001589 0.000246 0.000424 2.66503 7.77946 6.11494 -0.000458 0.002721 0.003324 2.66978 9.69912 10.17707 0.000786 0.003207 0.007857 4.58031 7.78443 7.51298 0.002944 0.000172 -0.002674 4.58856 9.75473 8.80667 -0.003365 -0.001682 -0.000780 2.66258 13.58674 10.29598 -0.015199 -0.006741 -0.023281 4.57580 13.64765 8.93370 -0.009860 -0.003725 0.048474 2.67582 11.73130 6.10857 0.000254 -0.008154 0.012894 2.63576 5.77577 10.21797 -0.001648 -0.004068 0.000481 4.59469 11.73951 7.50565 -0.000476 0.004812 -0.000609 4.55201 5.79594 8.83438 0.003097 -0.000515 -0.004636 4.62805 16.66934 8.02649 -0.085698 0.092063 -0.031463 2.76742 15.01645 5.62113 0.190813 0.080531 -0.001617 0.85549 14.93006 2.30649 -0.004769 -0.004107 0.019135 2.55362 4.49802 5.86985 0.001343 0.001392 -0.004921 0.63706 4.47138 2.34150 -0.002297 -0.003202 0.001609 2.76241 14.90700 0.49836 0.019917 -0.000169 -0.003868 0.84579 15.07713 8.06064 -0.380399 1.003870 -0.414618 2.55241 4.46799 0.44562 -0.000612 -0.002082 -0.003546 0.63834 4.50425 7.74858 -0.000071 -0.003370 0.004453 6.45562 15.08802 5.59931 -0.030080 0.051695 0.046428 4.70493 14.90726 2.27418 -0.012710 0.018646 0.043253 6.38541 4.50229 5.87236 -0.000834 -0.001151 -0.005849 4.47015 4.46607 2.33930 -0.002465 0.000276 0.004023 6.60565 14.91918 0.48065 0.015488 -0.001222 -0.010647 4.53241 15.04533 8.04989 -0.023410 0.054534 -0.049253 6.38607 4.46909 0.44555 -0.001875 0.000811 -0.003464 4.46927 4.50523 7.74905 -0.000676 -0.003596 0.003889 0.09009 15.02071 1.65390 -0.002769 -0.005135 -0.002204 7.14624 4.41987 6.52471 0.002875 0.001280 -0.000500 1.39558 4.38304 1.68932 0.003789 0.003917 -0.001433 2.00078 15.02220 1.15098 -0.004068 -0.006848 -0.004764 0.13272 15.76479 7.99753 0.406690 -0.541664 0.126992 7.14348 4.38483 1.09994 0.003838 0.001984 -0.001593 1.39951 4.41982 7.09723 0.002155 0.001686 -0.000535 7.19887 15.72365 5.62530 0.027728 0.006029 -0.039878 3.92692 15.01311 1.63797 -0.008811 -0.002550 -0.007552 3.31359 4.41552 6.52282 0.005250 0.002321 -0.000004 5.22779 4.37999 1.68553 0.003789 0.003561 0.001941 5.83971 15.01937 1.13520 -0.006259 0.001570 -0.004361 3.31138 4.38086 1.09758 0.002415 0.002261 0.001328 5.23038 4.42220 7.09726 0.003961 0.001089 0.000167 3.51412 18.41325 6.94297 -0.003983 -0.615193 -0.068079 3.60699 17.36110 6.86246 0.096522 -0.017122 0.054754 6.18999 17.02149 7.81490 0.063949 -0.002589 -0.000986 2.98857 17.23269 4.18787 0.161593 -0.097717 0.007845 4.30640 17.24769 9.48099 0.006964 -0.001993 -0.011311 1.11718 16.97954 5.82465 -0.274110 0.036835 0.020075 3.23405 20.08568 7.23422 -0.208702 0.047610 0.187033 4.42153 20.16820 6.15655 0.258477 0.120562 -0.220049 ----------------------------------------------------------------------------------- total drift: -0.011292 -0.055175 -0.018306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3736136513 eV energy without entropy= -444.3527309944 energy(sigma->0) = -444.36665277 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.924 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.926 0.164 1.794 6 0.709 0.928 0.150 1.787 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.484 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.929 0.151 1.789 17 0.704 0.933 0.174 1.811 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.726 0.920 0.055 1.701 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.918 0.164 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.151 1.790 37 0.704 0.917 0.165 1.785 38 0.724 0.922 0.056 1.702 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.952 0.482 2.061 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.242 2.948 0.009 4.199 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.197 52 1.247 2.937 0.009 4.192 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 4.189 56 1.235 2.976 0.005 4.216 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 0.142 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.140 0.004 0.000 0.144 74 0.958 2.251 0.008 3.216 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.471 3.758 0.005 5.234 79 1.504 3.559 0.004 5.067 80 1.506 3.546 0.004 5.056 -------------------------------------------------- tot 61.80 110.41 5.01 177.22 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 831.035 User time (sec): 829.339 System time (sec): 1.696 Elapsed time (sec): 831.100 Maximum memory used (kb): 1580000. Average memory used (kb): N/A Minor page faults: 165205 Major page faults: 0 Voluntary context switches: 8976