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 2024.09.29 13:34:50 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 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 = 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 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.210 0.528 0.318- 31 1.11 32 1.11 8 1.86 7 1.88 2 0.262 0.398 0.269- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.132 0.457 0.219- 39 1.10 38 1.10 37 1.10 8 1.88 4 0.649 0.638 0.495- 53 1.10 52 1.11 13 1.86 12 1.90 5 0.552 0.580 0.492- 55 1.10 56 1.11 57 1.12 12 1.88 6 0.600 0.775 0.495- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.163 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.355 0.540 0.352- 43 1.49 42 1.51 18 1.66 25 1.76 10 0.445 0.476 0.355- 45 1.48 44 1.54 27 1.75 25 1.75 11 0.370 0.423 0.478- 47 1.47 46 1.49 26 1.71 25 1.77 12 0.610 0.573 0.445- 22 1.65 21 1.67 5 1.88 4 1.90 13 0.648 0.725 0.450- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.641 0.421 0.443- 63 1.49 64 1.49 22 1.66 28 1.73 15 0.576 0.320 0.373- 65 1.48 66 1.48 30 1.74 28 1.76 16 0.571 0.367 0.568- 67 1.50 68 1.50 29 1.70 28 1.75 17 0.277 0.526 0.179- 33 0.99 7 1.66 18 0.304 0.510 0.347- 9 1.66 7 1.66 19 0.188 0.562 0.142- 40 0.96 8 1.68 20 0.128 0.597 0.263- 41 0.96 8 1.67 21 0.610 0.582 0.335- 54 0.99 12 1.67 22 0.630 0.499 0.471- 12 1.65 14 1.66 23 0.643 0.714 0.340- 61 0.97 13 1.67 24 0.695 0.765 0.465- 62 0.99 13 1.66 25 0.390 0.477 0.394- 10 1.75 9 1.76 11 1.77 26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.71 27 0.470 0.555 0.365- 51 1.01 50 1.07 10 1.75 28 0.596 0.369 0.462- 14 1.73 16 1.75 15 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70 30 0.611 0.257 0.336- 72 1.01 71 1.02 15 1.74 31 0.198 0.499 0.377- 1 1.11 32 0.218 0.579 0.342- 1 1.11 33 0.251 0.544 0.148- 17 0.99 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.242- 2 1.10 36 0.235 0.381 0.224- 2 1.10 37 0.105 0.462 0.169- 3 1.10 38 0.116 0.438 0.281- 3 1.10 39 0.154 0.417 0.195- 3 1.10 40 0.170 0.585 0.100- 19 0.96 41 0.100 0.586 0.289- 20 0.96 42 0.372 0.560 0.261- 9 1.51 43 0.355 0.599 0.413- 9 1.49 44 0.469 0.421 0.408- 10 1.54 45 0.447 0.461 0.258- 10 1.48 46 0.338 0.374 0.436- 11 1.49 47 0.409 0.389 0.516- 11 1.47 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.01 50 0.491 0.573 0.313- 27 1.07 51 0.477 0.577 0.424- 27 1.01 52 0.646 0.640 0.568- 4 1.11 53 0.683 0.618 0.482- 4 1.10 54 0.621 0.626 0.315- 21 0.99 55 0.552 0.568 0.564- 5 1.10 56 0.528 0.545 0.461- 5 1.11 57 0.538 0.632 0.483- 5 1.12 58 0.600 0.825 0.465- 6 1.10 59 0.602 0.780 0.568- 6 1.10 60 0.568 0.750 0.479- 6 1.10 61 0.651 0.751 0.302- 23 0.97 62 0.696 0.801 0.510- 24 0.99 63 0.653 0.416 0.347- 14 1.49 64 0.680 0.401 0.497- 14 1.49 65 0.535 0.288 0.406- 15 1.48 66 0.568 0.363 0.294- 15 1.48 67 0.534 0.416 0.573- 16 1.50 68 0.554 0.297 0.580- 16 1.50 69 0.613 0.433 0.670- 29 1.02 70 0.633 0.356 0.668- 29 1.03 71 0.636 0.269 0.292- 30 1.02 72 0.621 0.220 0.378- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.209933000 0.527780530 0.318364240 0.262071660 0.397641520 0.268660230 0.131709670 0.456579360 0.219057120 0.648920690 0.638030710 0.495001640 0.551771210 0.580146650 0.492145220 0.600348700 0.774961680 0.495122720 0.263632690 0.490720430 0.275783000 0.163389830 0.536359050 0.237084950 0.355249510 0.539848080 0.351958640 0.445302270 0.475640790 0.354581150 0.369701720 0.422574950 0.477743030 0.609662210 0.573480290 0.445197190 0.647517480 0.724533410 0.449853550 0.640908080 0.420932190 0.442629080 0.575928470 0.320071850 0.373037370 0.571236580 0.366574670 0.567614330 0.277035500 0.525745050 0.179336220 0.303710340 0.510336790 0.347489170 0.187806700 0.562139110 0.142470030 0.127685960 0.597422410 0.262937910 0.609770910 0.581632250 0.334672010 0.629532650 0.499173400 0.470936750 0.642836900 0.713896110 0.339920090 0.695196750 0.764889360 0.465498670 0.390324090 0.477108830 0.394054580 0.340832540 0.461456020 0.561616070 0.469949400 0.554570550 0.365225270 0.595627480 0.369226980 0.461699000 0.605822870 0.384701770 0.654059390 0.611291430 0.257102830 0.336033350 0.198311890 0.498852260 0.376739870 0.217675420 0.578856730 0.342449300 0.250964900 0.544120790 0.147643480 0.257082450 0.375259860 0.334850460 0.293896970 0.379005760 0.242075350 0.235313430 0.380606820 0.224319690 0.105090870 0.462397350 0.168770260 0.116272140 0.438485340 0.281315380 0.154495630 0.417109240 0.195294520 0.169668500 0.584870530 0.099533220 0.099696380 0.585982640 0.289334690 0.371760510 0.559947100 0.260908080 0.354514360 0.598791660 0.412872950 0.469348190 0.420852570 0.408050500 0.447278220 0.460834680 0.257890570 0.338374080 0.374049440 0.436113490 0.409169210 0.388982010 0.515538700 0.309017380 0.477173190 0.550834380 0.357288000 0.490644410 0.605631410 0.490645240 0.572778570 0.312518500 0.476580300 0.576815800 0.424220600 0.645927370 0.639676980 0.568432150 0.682502760 0.617777350 0.482027410 0.621199990 0.625768600 0.315288910 0.551989190 0.568296310 0.563726750 0.527871330 0.545209030 0.460643840 0.538040740 0.631736640 0.483416070 0.599590210 0.825182300 0.465237750 0.602177140 0.780341110 0.568333720 0.568499090 0.750278550 0.479329770 0.651426540 0.751402080 0.302117400 0.695837620 0.801119770 0.510490530 0.652515910 0.416368150 0.346511930 0.679992610 0.400936580 0.497444420 0.534520240 0.288152440 0.405857210 0.567991570 0.362802810 0.293795710 0.533727100 0.416216450 0.573294700 0.553613800 0.296736460 0.579664590 0.612939540 0.433110250 0.670247520 0.633296250 0.355735230 0.667876640 0.635977470 0.268729880 0.291713820 0.620890040 0.220031670 0.377669960 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20993300 0.52778053 0.31836424 0.26207166 0.39764152 0.26866023 0.13170967 0.45657936 0.21905712 0.64892069 0.63803071 0.49500164 0.55177121 0.58014665 0.49214522 0.60034870 0.77496168 0.49512272 0.26363269 0.49072043 0.27578300 0.16338983 0.53635905 0.23708495 0.35524951 0.53984808 0.35195864 0.44530227 0.47564079 0.35458115 0.36970172 0.42257495 0.47774303 0.60966221 0.57348029 0.44519719 0.64751748 0.72453341 0.44985355 0.64090808 0.42093219 0.44262908 0.57592847 0.32007185 0.37303737 0.57123658 0.36657467 0.56761433 0.27703550 0.52574505 0.17933622 0.30371034 0.51033679 0.34748917 0.18780670 0.56213911 0.14247003 0.12768596 0.59742241 0.26293791 0.60977091 0.58163225 0.33467201 0.62953265 0.49917340 0.47093675 0.64283690 0.71389611 0.33992009 0.69519675 0.76488936 0.46549867 0.39032409 0.47710883 0.39405458 0.34083254 0.46145602 0.56161607 0.46994940 0.55457055 0.36522527 0.59562748 0.36922698 0.46169900 0.60582287 0.38470177 0.65405939 0.61129143 0.25710283 0.33603335 0.19831189 0.49885226 0.37673987 0.21767542 0.57885673 0.34244930 0.25096490 0.54412079 0.14764348 0.25708245 0.37525986 0.33485046 0.29389697 0.37900576 0.24207535 0.23531343 0.38060682 0.22431969 0.10509087 0.46239735 0.16877026 0.11627214 0.43848534 0.28131538 0.15449563 0.41710924 0.19529452 0.16966850 0.58487053 0.09953322 0.09969638 0.58598264 0.28933469 0.37176051 0.55994710 0.26090808 0.35451436 0.59879166 0.41287295 0.46934819 0.42085257 0.40805050 0.44727822 0.46083468 0.25789057 0.33837408 0.37404944 0.43611349 0.40916921 0.38898201 0.51553870 0.30901738 0.47717319 0.55083438 0.35728800 0.49064441 0.60563141 0.49064524 0.57277857 0.31251850 0.47658030 0.57681580 0.42422060 0.64592737 0.63967698 0.56843215 0.68250276 0.61777735 0.48202741 0.62119999 0.62576860 0.31528891 0.55198919 0.56829631 0.56372675 0.52787133 0.54520903 0.46064384 0.53804074 0.63173664 0.48341607 0.59959021 0.82518230 0.46523775 0.60217714 0.78034111 0.56833372 0.56849909 0.75027855 0.47932977 0.65142654 0.75140208 0.30211740 0.69583762 0.80111977 0.51049053 0.65251591 0.41636815 0.34651193 0.67999261 0.40093658 0.49744442 0.53452024 0.28815244 0.40585721 0.56799157 0.36280281 0.29379571 0.53372710 0.41621645 0.57329470 0.55361380 0.29673646 0.57966459 0.61293954 0.43311025 0.67024752 0.63329625 0.35573523 0.66787664 0.63597747 0.26872988 0.29171382 0.62089004 0.22003167 0.37766996 position of ions in cartesian coordinates (Angst): 6.29799000 10.55561060 4.77546360 7.86214980 7.95283040 4.02990345 3.95129010 9.13158720 3.28585680 19.46762070 12.76061420 7.42502460 16.55313630 11.60293300 7.38217830 18.01046100 15.49923360 7.42684080 7.90898070 9.81440860 4.13674500 4.90169490 10.72718100 3.55627425 10.65748530 10.79696160 5.27937960 13.35906810 9.51281580 5.31871725 11.09105160 8.45149900 7.16614545 18.28986630 11.46960580 6.67795785 19.42552440 14.49066820 6.74780325 19.22724240 8.41864380 6.63943620 17.27785410 6.40143700 5.59556055 17.13709740 7.33149340 8.51421495 8.31106500 10.51490100 2.69004330 9.11131020 10.20673580 5.21233755 5.63420100 11.24278220 2.13705045 3.83057880 11.94844820 3.94406865 18.29312730 11.63264500 5.02008015 18.88597950 9.98346800 7.06405125 19.28510700 14.27792220 5.09880135 20.85590250 15.29778720 6.98248005 11.70972270 9.54217660 5.91081870 10.22497620 9.22912040 8.42424105 14.09848200 11.09141100 5.47837905 17.86882440 7.38453960 6.92548500 18.17468610 7.69403540 9.81089085 18.33874290 5.14205660 5.04050025 5.94935670 9.97704520 5.65109805 6.53026260 11.57713460 5.13673950 7.52894700 10.88241580 2.21465220 7.71247350 7.50519720 5.02275690 8.81690910 7.58011520 3.63113025 7.05940290 7.61213640 3.36479535 3.15272610 9.24794700 2.53155390 3.48816420 8.76970680 4.21973070 4.63486890 8.34218480 2.92941780 5.09005500 11.69741060 1.49299830 2.99089140 11.71965280 4.34002035 11.15281530 11.19894200 3.91362120 10.63543080 11.97583320 6.19309425 14.08044570 8.41705140 6.12075750 13.41834660 9.21669360 3.86835855 10.15122240 7.48098880 6.54170235 12.27507630 7.77964020 7.73308050 9.27052140 9.54346380 8.26251570 10.71864000 9.81288820 9.08447115 14.71935720 11.45557140 4.68777750 14.29740900 11.53631600 6.36330900 19.37782110 12.79353960 8.52648225 20.47508280 12.35554700 7.23041115 18.63599970 12.51537200 4.72933365 16.55967570 11.36592620 8.45590125 15.83613990 10.90418060 6.90965760 16.14122220 12.63473280 7.25124105 17.98770630 16.50364600 6.97856625 18.06531420 15.60682220 8.52500580 17.05497270 15.00557100 7.18994655 19.54279620 15.02804160 4.53176100 20.87512860 16.02239540 7.65735795 19.57547730 8.32736300 5.19767895 20.39977830 8.01873160 7.46166630 16.03560720 5.76304880 6.08785815 17.03974710 7.25605620 4.40693565 16.01181300 8.32432900 8.59942050 16.60841400 5.93472920 8.69496885 18.38818620 8.66220500 10.05371280 18.99888750 7.11470460 10.01814960 19.07932410 5.37459760 4.37570730 18.62670120 4.40063340 5.66504940 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2398 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446625E+04 (-0.4417482E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -19925.65802180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74578059 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00445817 eigenvalues EBANDS = -1099.55749106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.62452603 eV energy without entropy = 1446.62006786 energy(sigma->0) = 1446.62303997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1218228E+04 (-0.1143237E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -19925.65802180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74578059 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05988487 eigenvalues EBANDS = -2317.84082722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.39661656 eV energy without entropy = 228.33673169 energy(sigma->0) = 228.37665494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5888011E+03 (-0.5854945E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -19925.65802180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74578059 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03361081 eigenvalues EBANDS = -2906.61567824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.40450852 eV energy without entropy = -360.43811933 energy(sigma->0) = -360.41571212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7216821E+02 (-0.7190854E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -19925.65802180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74578059 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04022134 eigenvalues EBANDS = -2978.79050203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.57272178 eV energy without entropy = -432.61294311 energy(sigma->0) = -432.58612889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1635318E+01 (-0.1632264E+01) number of electron 184.0000271 magnetization augmentation part 8.2649944 magnetization Broyden mixing: rms(total) = 0.42400E+01 rms(broyden)= 0.42376E+01 rms(prec ) = 0.43996E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -19925.65802180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74578059 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04010963 eigenvalues EBANDS = -2980.42570784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.20803929 eV energy without entropy = -434.24814892 energy(sigma->0) = -434.22140917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4551313E+02 (-0.1467568E+02) number of electron 184.0000228 magnetization augmentation part 6.3776710 magnetization Broyden mixing: rms(total) = 0.20696E+01 rms(broyden)= 0.20689E+01 rms(prec ) = 0.21079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20352.25368387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.89282806 PAW double counting = 10085.70001128 -9940.17222651 entropy T*S EENTRO = 0.04526627 eigenvalues EBANDS = -2528.38866070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.69491193 eV energy without entropy = -388.74017821 energy(sigma->0) = -388.71000069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3412107E+01 (-0.1316102E+01) number of electron 184.0000223 magnetization augmentation part 6.0906444 magnetization Broyden mixing: rms(total) = 0.10363E+01 rms(broyden)= 0.10361E+01 rms(prec ) = 0.10614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20494.08764361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.99694473 PAW double counting = 14929.73625884 -14784.91244498 entropy T*S EENTRO = 0.02434513 eigenvalues EBANDS = -2390.52181873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.28280508 eV energy without entropy = -385.30715021 energy(sigma->0) = -385.29092013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1463832E+01 (-0.1893669E+00) number of electron 184.0000226 magnetization augmentation part 6.1815081 magnetization Broyden mixing: rms(total) = 0.42903E+00 rms(broyden)= 0.42897E+00 rms(prec ) = 0.44812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 2.2916 1.0785 1.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20567.64571600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.96408804 PAW double counting = 17126.93546857 -16982.32523372 entropy T*S EENTRO = 0.04282134 eigenvalues EBANDS = -2319.27195439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.81897263 eV energy without entropy = -383.86179396 energy(sigma->0) = -383.83324640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5263522E+00 (-0.1548246E+00) number of electron 184.0000225 magnetization augmentation part 6.1526288 magnetization Broyden mixing: rms(total) = 0.14168E+00 rms(broyden)= 0.14149E+00 rms(prec ) = 0.16089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 2.2789 1.0950 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20651.79944151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19588487 PAW double counting = 18815.02386699 -18670.71786848 entropy T*S EENTRO = 0.02647451 eigenvalues EBANDS = -2238.50309033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29262040 eV energy without entropy = -383.31909491 energy(sigma->0) = -383.30144524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6470779E-01 (-0.4021471E-01) number of electron 184.0000226 magnetization augmentation part 6.1474114 magnetization Broyden mixing: rms(total) = 0.11656E+00 rms(broyden)= 0.11634E+00 rms(prec ) = 0.13427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 2.3059 1.0618 1.0618 0.7186 0.7186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20666.03622690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.50863755 PAW double counting = 18829.67202541 -18685.32997774 entropy T*S EENTRO = 0.03755377 eigenvalues EBANDS = -2224.56147823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22791261 eV energy without entropy = -383.26546638 energy(sigma->0) = -383.24043053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3559025E-01 (-0.2291440E-01) number of electron 184.0000224 magnetization augmentation part 6.1437506 magnetization Broyden mixing: rms(total) = 0.71373E-01 rms(broyden)= 0.71163E-01 rms(prec ) = 0.88021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 2.2378 1.4663 1.0430 1.0430 0.6026 0.6026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20674.46449154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70673010 PAW double counting = 18859.93242077 -18715.57064819 entropy T*S EENTRO = 0.03823302 eigenvalues EBANDS = -2216.31612007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19232236 eV energy without entropy = -383.23055538 energy(sigma->0) = -383.20506670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2159462E-01 (-0.4635017E-02) number of electron 184.0000224 magnetization augmentation part 6.1441132 magnetization Broyden mixing: rms(total) = 0.72471E-01 rms(broyden)= 0.72350E-01 rms(prec ) = 0.85971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.1362 1.7853 1.0566 1.0566 0.7423 0.7423 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20691.36345663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99277804 PAW double counting = 18852.84839086 -18708.42648228 entropy T*S EENTRO = 0.04217326 eigenvalues EBANDS = -2199.74568453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17072774 eV energy without entropy = -383.21290100 energy(sigma->0) = -383.18478549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1040392E-01 (-0.1624632E-01) number of electron 184.0000225 magnetization augmentation part 6.1394040 magnetization Broyden mixing: rms(total) = 0.68373E-01 rms(broyden)= 0.68062E-01 rms(prec ) = 0.80854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 2.2967 2.2967 1.1045 1.1045 0.8306 0.6041 0.6041 0.5720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20701.07339248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16757681 PAW double counting = 18838.67145196 -18694.23094184 entropy T*S EENTRO = 0.03992816 eigenvalues EBANDS = -2190.21649997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16032381 eV energy without entropy = -383.20025197 energy(sigma->0) = -383.17363320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1555026E-01 (-0.6597570E-02) number of electron 184.0000225 magnetization augmentation part 6.1376174 magnetization Broyden mixing: rms(total) = 0.45484E-01 rms(broyden)= 0.45335E-01 rms(prec ) = 0.55424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2136 2.6600 2.6600 1.1049 1.1049 1.0178 0.6148 0.6148 0.5726 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20718.82165897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44764154 PAW double counting = 18825.59714733 -18681.11281205 entropy T*S EENTRO = 0.03832916 eigenvalues EBANDS = -2172.77497409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14477355 eV energy without entropy = -383.18310271 energy(sigma->0) = -383.15754994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1326299E-02 (-0.4357808E-02) number of electron 184.0000224 magnetization augmentation part 6.1375765 magnetization Broyden mixing: rms(total) = 0.33600E-01 rms(broyden)= 0.33354E-01 rms(prec ) = 0.40122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 3.0497 2.5605 1.1113 1.1113 0.9820 0.9820 0.5807 0.5807 0.5452 0.5452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20732.03079255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63156390 PAW double counting = 18810.66341662 -18666.15463638 entropy T*S EENTRO = 0.04082182 eigenvalues EBANDS = -2159.77537420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14344726 eV energy without entropy = -383.18426908 energy(sigma->0) = -383.15705453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4707415E-02 (-0.5823657E-03) number of electron 184.0000225 magnetization augmentation part 6.1362915 magnetization Broyden mixing: rms(total) = 0.19549E-01 rms(broyden)= 0.19439E-01 rms(prec ) = 0.25337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 3.6373 2.4860 1.3381 1.1251 1.1251 0.9707 0.9707 0.5748 0.5748 0.5380 0.5380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20739.67814790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70792385 PAW double counting = 18794.57535185 -18650.05873829 entropy T*S EENTRO = 0.03802701 eigenvalues EBANDS = -2152.21412473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14815467 eV energy without entropy = -383.18618168 energy(sigma->0) = -383.16083034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1033799E-01 (-0.5176503E-03) number of electron 184.0000225 magnetization augmentation part 6.1355384 magnetization Broyden mixing: rms(total) = 0.92758E-02 rms(broyden)= 0.92196E-02 rms(prec ) = 0.13034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 4.6375 2.4355 2.3015 1.0541 1.0541 0.9952 0.9952 0.8645 0.5683 0.5683 0.5433 0.5433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20749.96525089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79394612 PAW double counting = 18779.84432458 -18635.32226692 entropy T*S EENTRO = 0.03895185 eigenvalues EBANDS = -2142.02975094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15849266 eV energy without entropy = -383.19744451 energy(sigma->0) = -383.17147661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1142809E-01 (-0.3338119E-03) number of electron 184.0000225 magnetization augmentation part 6.1350204 magnetization Broyden mixing: rms(total) = 0.54651E-02 rms(broyden)= 0.54604E-02 rms(prec ) = 0.73405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 5.4286 2.6402 2.4774 1.2626 1.0545 1.0545 1.0099 1.0099 0.7760 0.5679 0.5679 0.5426 0.5426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20757.72948199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83558603 PAW double counting = 18771.24790962 -18626.72508330 entropy T*S EENTRO = 0.03867170 eigenvalues EBANDS = -2134.31907635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16992075 eV energy without entropy = -383.20859245 energy(sigma->0) = -383.18281131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9642975E-02 (-0.1453911E-03) number of electron 184.0000225 magnetization augmentation part 6.1356445 magnetization Broyden mixing: rms(total) = 0.63197E-02 rms(broyden)= 0.63050E-02 rms(prec ) = 0.72818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 5.8254 2.7854 2.4867 1.3098 1.1572 1.1572 1.0028 1.0028 0.5419 0.5419 0.5710 0.5710 0.6878 0.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20760.33743285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82740753 PAW double counting = 18772.41380706 -18627.89047993 entropy T*S EENTRO = 0.03845872 eigenvalues EBANDS = -2131.71287779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17956372 eV energy without entropy = -383.21802245 energy(sigma->0) = -383.19238330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5173765E-02 (-0.2525920E-04) number of electron 184.0000225 magnetization augmentation part 6.1353615 magnetization Broyden mixing: rms(total) = 0.52318E-02 rms(broyden)= 0.52300E-02 rms(prec ) = 0.59487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 6.4599 3.0618 2.4162 1.8749 1.1830 1.1830 0.9345 0.9345 0.8944 0.8944 0.8155 0.5418 0.5418 0.5678 0.5678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20761.27083717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82366862 PAW double counting = 18777.59344944 -18633.06993731 entropy T*S EENTRO = 0.03853338 eigenvalues EBANDS = -2130.78116799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18473749 eV energy without entropy = -383.22327086 energy(sigma->0) = -383.19758195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5478955E-02 (-0.3191360E-04) number of electron 184.0000225 magnetization augmentation part 6.1353477 magnetization Broyden mixing: rms(total) = 0.18266E-02 rms(broyden)= 0.18092E-02 rms(prec ) = 0.23641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 7.0083 3.4105 2.3085 2.3085 1.2453 1.0575 1.0575 1.0699 0.9199 0.9199 0.7910 0.7910 0.5417 0.5417 0.5679 0.5679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.14754438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81648319 PAW double counting = 18782.80638854 -18638.28127485 entropy T*S EENTRO = 0.03864372 eigenvalues EBANDS = -2129.90446620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19021644 eV energy without entropy = -383.22886016 energy(sigma->0) = -383.20309768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3303863E-02 (-0.2026900E-04) number of electron 184.0000225 magnetization augmentation part 6.1351365 magnetization Broyden mixing: rms(total) = 0.25038E-02 rms(broyden)= 0.24980E-02 rms(prec ) = 0.28050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 7.2096 3.5060 2.4070 2.4070 1.2417 1.2417 1.0795 1.0795 0.9324 0.9324 0.8710 0.8710 0.8234 0.5419 0.5419 0.5680 0.5680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.55647038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81317669 PAW double counting = 18785.99970556 -18641.47433134 entropy T*S EENTRO = 0.03867475 eigenvalues EBANDS = -2129.49582913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19352031 eV energy without entropy = -383.23219506 energy(sigma->0) = -383.20641189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1392985E-02 (-0.6581055E-05) number of electron 184.0000225 magnetization augmentation part 6.1350943 magnetization Broyden mixing: rms(total) = 0.13433E-02 rms(broyden)= 0.13414E-02 rms(prec ) = 0.15758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6148 7.5676 4.0051 2.4467 2.4467 1.2849 1.2849 1.1760 1.1149 1.1149 0.8795 0.8795 0.9213 0.9213 0.8029 0.5419 0.5419 0.5680 0.5680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.63510524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80994588 PAW double counting = 18785.46982812 -18640.94439691 entropy T*S EENTRO = 0.03872008 eigenvalues EBANDS = -2129.41545875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19491329 eV energy without entropy = -383.23363337 energy(sigma->0) = -383.20781998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1156454E-02 (-0.6129564E-05) number of electron 184.0000225 magnetization augmentation part 6.1350216 magnetization Broyden mixing: rms(total) = 0.17235E-02 rms(broyden)= 0.17223E-02 rms(prec ) = 0.19252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6321 7.7856 4.3834 2.5495 2.5495 1.7566 1.1827 1.1827 1.0006 1.0006 0.9253 0.9253 0.9609 0.9609 0.5419 0.5419 0.5681 0.5681 0.8130 0.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.74041172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80835594 PAW double counting = 18785.37970802 -18640.85474571 entropy T*S EENTRO = 0.03873997 eigenvalues EBANDS = -2129.30926978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19606974 eV energy without entropy = -383.23480971 energy(sigma->0) = -383.20898307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5168104E-03 (-0.1869303E-05) number of electron 184.0000225 magnetization augmentation part 6.1349674 magnetization Broyden mixing: rms(total) = 0.78303E-03 rms(broyden)= 0.77531E-03 rms(prec ) = 0.87870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6656 8.1068 4.7311 2.5944 2.5944 1.8071 1.1436 1.1436 1.3542 1.1563 1.0825 1.0825 0.8794 0.8794 0.5419 0.5419 0.5680 0.5680 0.8578 0.8578 0.8217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.80386510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80829741 PAW double counting = 18784.95323246 -18640.42830740 entropy T*S EENTRO = 0.03863437 eigenvalues EBANDS = -2129.24613183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19658655 eV energy without entropy = -383.23522092 energy(sigma->0) = -383.20946468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3543917E-03 (-0.2108706E-05) number of electron 184.0000225 magnetization augmentation part 6.1350702 magnetization Broyden mixing: rms(total) = 0.45753E-03 rms(broyden)= 0.45638E-03 rms(prec ) = 0.52608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6511 8.2663 4.9761 2.6013 2.6013 1.7070 1.7070 1.0602 1.0602 1.1676 1.1125 1.1125 0.8721 0.8721 0.5419 0.5419 0.5680 0.5680 0.8987 0.8987 0.7703 0.7703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.83954477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80761374 PAW double counting = 18784.37302638 -18639.84799760 entropy T*S EENTRO = 0.03865714 eigenvalues EBANDS = -2129.21024937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19694095 eV energy without entropy = -383.23559809 energy(sigma->0) = -383.20982666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1205147E-03 (-0.3236004E-06) number of electron 184.0000225 magnetization augmentation part 6.1350681 magnetization Broyden mixing: rms(total) = 0.34937E-03 rms(broyden)= 0.34894E-03 rms(prec ) = 0.40119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6641 8.3136 5.2172 2.6968 2.6968 1.8603 1.8603 1.1196 1.1196 1.0928 1.0928 0.5419 0.5419 0.5680 0.5680 0.8680 0.8680 1.0530 1.0530 0.9171 0.9171 0.8219 0.8219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.85321526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80755632 PAW double counting = 18784.33417316 -18639.80920803 entropy T*S EENTRO = 0.03863910 eigenvalues EBANDS = -2129.19656029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19706146 eV energy without entropy = -383.23570056 energy(sigma->0) = -383.20994116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1243602E-03 (-0.4764326E-06) number of electron 184.0000225 magnetization augmentation part 6.1350549 magnetization Broyden mixing: rms(total) = 0.20014E-03 rms(broyden)= 0.19989E-03 rms(prec ) = 0.23837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6912 8.4634 5.6427 3.1371 2.5134 2.2069 1.5152 1.3711 1.3711 1.0929 1.0929 1.0885 1.0885 0.5419 0.5419 0.5680 0.5680 0.8671 0.8671 0.9321 0.9321 0.8906 0.8025 0.8025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.86715481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80757956 PAW double counting = 18783.95469197 -18639.42980579 entropy T*S EENTRO = 0.03864711 eigenvalues EBANDS = -2129.18269739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19718582 eV energy without entropy = -383.23583293 energy(sigma->0) = -383.21006819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6395900E-04 (-0.1999166E-06) number of electron 184.0000225 magnetization augmentation part 6.1350465 magnetization Broyden mixing: rms(total) = 0.27551E-03 rms(broyden)= 0.27518E-03 rms(prec ) = 0.30842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 8.5404 5.9621 3.4409 2.4750 2.4750 1.5009 1.3832 1.3832 1.0670 1.0670 1.2464 0.5419 0.5419 0.5680 0.5680 0.8790 0.8790 1.0407 1.0407 0.9631 0.9631 0.8996 0.7861 0.7861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.87601232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80756556 PAW double counting = 18783.96421367 -18639.43930101 entropy T*S EENTRO = 0.03864089 eigenvalues EBANDS = -2129.17391011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19724978 eV energy without entropy = -383.23589067 energy(sigma->0) = -383.21013008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4290378E-04 (-0.1557496E-06) number of electron 184.0000225 magnetization augmentation part 6.1350421 magnetization Broyden mixing: rms(total) = 0.11484E-03 rms(broyden)= 0.11412E-03 rms(prec ) = 0.13013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7320 8.7072 6.1664 3.7194 2.4386 2.4386 2.0036 1.5717 1.3064 1.3064 1.1109 1.1109 0.8817 0.8817 0.5419 0.5419 0.5680 0.5680 1.0380 1.0380 1.0420 0.9421 0.9421 0.8574 0.7889 0.7889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.88875239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80773615 PAW double counting = 18784.03559537 -18639.51067945 entropy T*S EENTRO = 0.03865302 eigenvalues EBANDS = -2129.16139892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19729268 eV energy without entropy = -383.23594570 energy(sigma->0) = -383.21017702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2106505E-04 (-0.1050387E-06) number of electron 184.0000225 magnetization augmentation part 6.1350475 magnetization Broyden mixing: rms(total) = 0.10368E-03 rms(broyden)= 0.10353E-03 rms(prec ) = 0.11457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7371 8.7634 6.3355 3.9204 2.5723 2.5723 1.8462 1.8462 1.3464 1.3464 1.0914 1.0914 0.5419 0.5419 0.5680 0.5680 0.8881 0.8881 1.0138 1.0138 1.0438 1.0438 1.0137 0.8724 0.8724 0.7816 0.7816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.89514559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80766706 PAW double counting = 18784.06001797 -18639.53506425 entropy T*S EENTRO = 0.03864998 eigenvalues EBANDS = -2129.15499246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19731375 eV energy without entropy = -383.23596373 energy(sigma->0) = -383.21019708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1146771E-04 (-0.4576761E-07) number of electron 184.0000225 magnetization augmentation part 6.1350501 magnetization Broyden mixing: rms(total) = 0.87416E-04 rms(broyden)= 0.87396E-04 rms(prec ) = 0.94212E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7700 8.8300 6.6366 4.3809 2.8196 2.5075 1.9753 1.9753 1.2699 1.2699 1.1322 1.1322 1.4546 0.5419 0.5419 0.5680 0.5680 0.8810 0.8810 1.0994 1.0994 1.0391 1.0391 0.8754 0.8754 0.8485 0.7736 0.7736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.89839205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80769034 PAW double counting = 18784.11151847 -18639.58656968 entropy T*S EENTRO = 0.03864854 eigenvalues EBANDS = -2129.15177437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19732522 eV energy without entropy = -383.23597375 energy(sigma->0) = -383.21020806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8213166E-05 (-0.3498602E-07) number of electron 184.0000225 magnetization augmentation part 6.1350501 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.23984794 -Hartree energ DENC = -20762.89949734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80764260 PAW double counting = 18784.09196103 -18639.56701533 entropy T*S EENTRO = 0.03864711 eigenvalues EBANDS = -2129.15062504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19733343 eV energy without entropy = -383.23598054 energy(sigma->0) = -383.21021580 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.6381 2 -57.4502 3 -57.9757 4 -57.6057 5 -57.5629 6 -57.9919 7 -93.0835 8 -93.5541 9 -93.0357 10 -92.8573 11 -92.6930 12 -93.2060 13 -93.5155 14 -93.1483 15 -92.7781 16 -92.8253 17 -79.3781 18 -79.6457 19 -80.4444 20 -80.2388 21 -79.4501 22 -79.7737 23 -80.5447 24 -80.3034 25 -71.8678 26 -72.1179 27 -72.2835 28 -71.9144 29 -72.4411 30 -72.1632 31 -41.7249 32 -41.6198 33 -43.3505 34 -41.2634 35 -41.2131 36 -41.3412 37 -41.7288 38 -41.7796 39 -41.7113 40 -44.9188 41 -44.8474 42 -39.6707 43 -39.6947 44 -39.5661 45 -39.8753 46 -39.6987 47 -39.8468 48 -42.8549 49 -42.9512 50 -42.4920 51 -43.1026 52 -41.6921 53 -41.6380 54 -43.3760 55 -41.3660 56 -41.2798 57 -41.3706 58 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2.00000 89 -5.5648 2.00203 90 -5.2773 2.06439 91 -5.2419 2.02756 92 -5.1952 1.90602 93 -0.8599 -0.00000 94 -0.7440 -0.00000 95 -0.4039 -0.00000 96 -0.3012 -0.00000 97 -0.1882 -0.00000 98 -0.1306 -0.00000 99 -0.0352 -0.00000 100 -0.0108 -0.00000 101 0.1543 -0.00000 102 0.2479 -0.00000 103 0.2853 0.00000 104 0.3502 0.00000 105 0.3769 0.00000 106 0.4079 0.00000 107 0.5034 0.00000 108 0.5301 0.00000 109 0.5659 0.00000 110 0.6147 0.00000 111 0.6563 0.00000 112 0.6720 0.00000 113 0.6778 0.00000 114 0.7031 0.00000 115 0.7466 0.00000 116 0.7725 0.00000 117 0.8097 0.00000 118 0.8209 0.00000 119 0.8292 0.00000 120 0.8499 0.00000 121 0.9119 0.00000 122 0.9207 0.00000 123 0.9322 0.00000 124 1.0355 0.00000 125 1.0577 0.00000 126 1.0784 0.00000 127 1.1046 0.00000 128 1.1252 0.00000 129 1.1689 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.183 13.541 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.541 18.005 0.002 0.004 -0.002 -0.005 -0.013 0.005 0.001 0.002 -4.319 0.001 -0.003 8.452 -0.003 0.005 0.003 0.004 0.001 -4.317 0.001 -0.003 8.447 -0.002 -0.001 -0.002 -0.003 0.001 -4.313 0.005 -0.002 8.440 -0.004 -0.005 8.452 -0.003 0.005 -18.675 0.005 -0.009 -0.010 -0.013 -0.003 8.447 -0.002 0.005 -18.666 0.003 0.004 0.005 0.005 -0.002 8.440 -0.009 0.003 -18.653 total augmentation occupancy for first ion, spin component: 1 7.225 -3.057 0.097 0.193 -0.039 0.014 0.030 -0.007 -3.057 1.321 -0.074 -0.153 0.038 -0.008 -0.017 0.004 0.097 -0.074 1.587 -0.001 -0.005 0.137 -0.003 0.005 0.193 -0.153 -0.001 1.582 0.001 -0.003 0.130 -0.002 -0.039 0.038 -0.005 0.001 1.599 0.005 -0.002 0.124 0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.130 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5022.17287 3962.03970 5418.01503 649.92821 -452.06870 1379.52592 Hartree 6992.63697 6114.29535 7655.97191 546.34757 -378.99021 1312.98540 E(xc) -723.30413 -723.57639 -723.41372 0.30965 -0.32325 0.03082 Local -14006.38147-12067.97711-15039.59363 -1187.36234 808.79657 -2690.74535 n-local -64.41482 -63.77723 -63.54091 -0.07222 -0.15972 -1.41239 augment 10.88331 10.27702 10.01849 -0.37053 1.46030 -0.08556 Kinetic 2743.48286 2741.09212 2717.77579 -8.68302 22.20436 1.53010 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.1616537 -14.8638056 -12.0042844 0.0973180 0.9193495 1.8289446 in kB -2.1650140 -2.6460503 -2.1369991 0.0173245 0.1636623 0.3255882 external PRESSURE = -2.3160211 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.981E+02 -.310E+02 -.107E+03 -.969E+02 0.297E+02 0.104E+03 -.127E+01 0.133E+01 0.312E+01 -.478E-04 -.147E-04 0.252E-04 0.561E+02 0.183E+03 0.294E+02 -.557E+02 -.180E+03 -.292E+02 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-.563E+02 0.311E+02 0.639E+02 0.580E+02 -.144E+01 -.674E+01 -.178E+01 0.934E-05 0.151E-04 -.168E-04 -.758E+02 0.563E+02 -.453E+02 0.809E+02 -.600E+02 0.467E+02 -.552E+01 0.392E+01 -.148E+01 0.235E-04 -.148E-04 -.296E-04 -.702E+02 0.113E+02 0.646E+02 0.752E+02 -.981E+01 -.691E+02 -.505E+01 -.158E+01 0.469E+01 -.579E-04 0.293E-05 0.737E-04 -.358E+02 0.832E+02 -.340E+02 0.379E+02 -.889E+02 0.386E+02 -.200E+01 0.542E+01 -.447E+01 -.231E-04 0.940E-04 -.416E-04 ----------------------------------------------------------------------------------------------- 0.425E+02 -.625E+02 -.301E+02 -.995E-13 0.426E-13 -.377E-12 -.425E+02 0.625E+02 0.301E+02 0.805E-03 -.174E-02 -.147E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.29799 10.55561 4.77546 -0.063346 0.052387 0.009784 7.86215 7.95283 4.02990 0.015606 0.096492 0.013622 3.95129 9.13159 3.28586 0.027772 -0.038150 -0.041219 19.46762 12.76061 7.42502 -0.071909 -0.212518 -0.031467 16.55314 11.60293 7.38218 -0.100590 0.254625 0.003663 18.01046 15.49923 7.42684 -0.082022 0.017852 0.068615 7.90898 9.81441 4.13674 0.319448 0.179610 0.131650 4.90169 10.72718 3.55627 -0.205071 0.041318 -0.100447 10.65749 10.79696 5.27938 0.083142 -0.155595 -0.106718 13.35907 9.51282 5.31872 0.175066 0.115575 0.650774 11.09105 8.45150 7.16615 0.000308 0.337072 -0.474327 18.28987 11.46961 6.67796 -0.000621 0.159423 -0.094710 19.42552 14.49067 6.74780 -0.114798 -0.165098 0.256284 19.22724 8.41864 6.63944 -0.165898 0.406308 0.178337 17.27785 6.40144 5.59556 0.364099 -0.261641 -0.006450 17.13710 7.33149 8.51421 -0.772623 -0.269660 -0.391115 8.31106 10.51490 2.69004 -0.313510 -0.007082 -0.080078 9.11131 10.20674 5.21234 0.069209 0.061434 -0.070976 5.63420 11.24278 2.13705 0.370597 -0.347121 0.517022 3.83058 11.94845 3.94407 0.675077 0.138149 -0.267809 18.29313 11.63264 5.02008 0.082180 0.343694 0.199846 18.88598 9.98347 7.06405 0.078525 -0.250153 -0.061134 19.28511 14.27792 5.09880 0.066385 0.191833 -0.336660 20.85590 15.29779 6.98248 0.253519 0.847420 0.673448 11.70972 9.54218 5.91082 0.134067 -0.032669 -0.011780 10.22498 9.22912 8.42424 -0.211198 -0.248240 -0.097346 14.09848 11.09141 5.47838 0.390585 -0.065788 -1.952439 17.86882 7.38454 6.92549 0.076273 -0.025748 -0.126280 18.17469 7.69404 9.81089 0.952036 0.098340 0.634286 18.33874 5.14206 5.04050 -0.144731 0.453913 -0.260424 5.94936 9.97705 5.65110 0.018584 0.054054 -0.058905 6.53026 11.57713 5.13674 0.008735 -0.119199 -0.024944 7.52895 10.88242 2.21465 0.201877 -0.055336 0.084737 7.71247 7.50520 5.02276 -0.017224 -0.038663 0.011686 8.81691 7.58012 3.63113 0.003019 -0.016268 -0.012614 7.05940 7.61214 3.36480 -0.075485 -0.090823 -0.066047 3.15273 9.24795 2.53155 0.099206 0.012295 0.086182 3.48816 8.76971 4.21973 0.028111 0.022263 -0.055175 4.63487 8.34218 2.92942 -0.076531 0.027710 0.027832 5.09006 11.69741 1.49300 -0.369700 0.301370 -0.416639 2.99089 11.71965 4.34002 -0.571370 -0.188278 0.277336 11.15282 11.19894 3.91362 -0.080602 -0.066845 0.252454 10.63543 11.97583 6.19309 -0.038883 0.009688 -0.019935 14.08045 8.41705 6.12076 -0.299525 0.430369 -0.350165 13.41835 9.21669 3.86836 0.062338 -0.030099 -0.166565 10.15122 7.48099 6.54170 -0.032874 -0.054920 0.016903 12.27508 7.77964 7.73308 0.179312 -0.138982 0.131162 9.27052 9.54346 8.26252 0.086126 0.047371 0.075588 10.71864 9.81289 9.08447 0.019308 0.226331 0.214428 14.71936 11.45557 4.68778 -1.049609 -0.618794 1.497269 14.29741 11.53632 6.36331 -0.087749 0.142707 0.046239 19.37782 12.79354 8.52648 -0.111171 -0.016333 -0.080672 20.47508 12.35555 7.23041 0.099105 0.022670 -0.052818 18.63600 12.51537 4.72933 -0.122233 -0.356041 0.083267 16.55968 11.36593 8.45590 0.030598 0.107524 0.102555 15.83614 10.90418 6.90966 0.556409 0.051259 0.069790 16.14122 12.63473 7.25124 0.241667 -0.426042 0.107075 17.98771 16.50365 6.97857 -0.032402 0.042033 0.030546 18.06531 15.60682 8.52501 0.002290 0.005277 -0.126346 17.05497 15.00557 7.18995 -0.012836 0.047454 0.026524 19.54280 15.02804 4.53176 -0.064024 -0.187235 0.097380 20.87513 16.02240 7.65736 -0.040277 -0.736057 -0.677695 19.57548 8.32736 5.19768 0.024133 -0.016402 -0.132484 20.39978 8.01873 7.46167 0.068190 0.007435 0.053216 16.03561 5.76305 6.08786 -0.152599 -0.053471 0.053222 17.03975 7.25606 4.40694 -0.024599 0.069685 -0.086582 16.01181 8.32433 8.59942 0.134223 -0.100609 0.039883 16.60841 5.93473 8.69497 0.072145 0.175990 -0.005329 18.38819 8.66220 10.05371 -0.127989 -0.086705 -0.056917 18.99889 7.11470 10.01815 -0.397719 0.150691 -0.109338 19.07932 5.37460 4.37571 -0.134428 -0.073779 0.148313 18.62670 4.40063 5.66505 0.096874 -0.199276 0.139637 ----------------------------------------------------------------------------------- total drift: -0.015838 0.004197 0.004013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1973334297 eV energy without entropy= -383.2359805440 energy(sigma->0) = -383.21021580 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.489 0.013 2.174 2 0.672 1.508 0.017 2.198 3 0.671 1.499 0.017 2.187 4 0.671 1.489 0.013 2.173 5 0.672 1.494 0.017 2.183 6 0.672 1.505 0.017 2.194 7 0.668 0.957 0.329 1.954 8 0.671 0.954 0.315 1.941 9 0.675 0.952 0.260 1.887 10 0.675 0.962 0.227 1.864 11 0.681 0.985 0.236 1.901 12 0.664 0.948 0.327 1.938 13 0.674 0.969 0.326 1.968 14 0.675 0.966 0.271 1.912 15 0.679 0.981 0.234 1.895 16 0.679 0.986 0.244 1.910 17 1.245 2.943 0.010 4.198 18 1.236 2.965 0.005 4.206 19 1.241 2.961 0.010 4.212 20 1.244 2.952 0.011 4.207 21 1.245 2.937 0.010 4.192 22 1.234 2.972 0.004 4.211 23 1.242 2.953 0.010 4.205 24 1.245 2.935 0.010 4.190 25 0.973 2.183 0.006 3.162 26 0.961 2.247 0.014 3.222 27 0.959 2.211 0.012 3.183 28 0.974 2.201 0.006 3.182 29 0.964 2.236 0.014 3.214 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.161 32 0.157 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.158 0.006 0.000 0.164 41 0.159 0.006 0.000 0.165 42 0.149 0.001 0.000 0.150 43 0.152 0.001 0.000 0.153 44 0.147 0.001 0.000 0.147 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.153 0.001 0.000 0.154 48 0.160 0.004 0.000 0.165 49 0.163 0.004 0.000 0.167 50 0.147 0.003 0.000 0.151 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.145 0.006 0.000 0.151 55 0.162 0.002 0.000 0.164 56 0.159 0.002 0.000 0.162 57 0.159 0.002 0.000 0.161 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.149 0.005 0.000 0.154 63 0.153 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.153 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.160 0.004 0.000 0.164 70 0.158 0.004 0.000 0.162 71 0.160 0.004 0.000 0.164 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.06 55.68 3.01 91.75 total amount of memory used by VASP MPI-rank0 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 668.687 User time (sec): 599.872 System time (sec): 68.815 Elapsed time (sec): 671.208 Maximum memory used (kb): 1304880. Average memory used (kb): N/A Minor page faults: 369742 Major page faults: 0 Voluntary context switches: 12304