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 05:51:20 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 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.555 0.581 0.499- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.444 0.475 0.351- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.575 0.447- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.647 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.523 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.67 20 0.129 0.597 0.265- 41 0.97 8 1.67 21 0.607 0.583 0.338- 54 0.98 12 1.66 22 0.631 0.500 0.471- 14 1.64 12 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.695 0.767 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73 28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.380 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.155 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.584 0.291- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.424 0.405- 10 1.50 45 0.447 0.456 0.255- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.569 0.313- 27 1.02 51 0.469 0.578 0.415- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.685 0.620 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.555 0.572 0.572- 5 1.10 56 0.535 0.542 0.468- 5 1.10 57 0.540 0.630 0.486- 5 1.10 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.553 0.296 0.579- 16 1.49 69 0.612 0.434 0.669- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.290- 30 1.02 72 0.620 0.220 0.376- 30 1.02 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) 0.210562250 0.527781270 0.318366940 0.262426830 0.397374970 0.270004010 0.132276630 0.456510710 0.219944680 0.650468540 0.638563270 0.493981820 0.555057320 0.580892590 0.499424090 0.599756820 0.775363000 0.493713010 0.264345910 0.490522330 0.276672600 0.163902650 0.536155690 0.237517090 0.355756360 0.540194910 0.353014690 0.444053420 0.474864210 0.351450250 0.370185430 0.422700910 0.477526820 0.611166150 0.574753410 0.447430720 0.647476390 0.725007420 0.448921330 0.640663550 0.421653510 0.442892400 0.575627960 0.320392410 0.372068160 0.570477750 0.366045630 0.567214420 0.276735540 0.522669570 0.178202230 0.304280520 0.511280450 0.347449690 0.188260920 0.562174660 0.143223750 0.128545840 0.596960430 0.265215700 0.606893510 0.583000550 0.337786570 0.630649970 0.499724230 0.470685880 0.643593760 0.713808860 0.338469370 0.694882330 0.766708080 0.464646950 0.390248310 0.476951220 0.394530170 0.340965130 0.460447830 0.562856140 0.463989200 0.555911240 0.354498570 0.595158210 0.369714780 0.460831520 0.605737360 0.384896090 0.654207580 0.610519660 0.257637930 0.334539010 0.198929510 0.499181170 0.376821020 0.218529970 0.578608460 0.342401140 0.251495750 0.543926640 0.147871880 0.257201230 0.374180520 0.335645270 0.294111670 0.378220210 0.243289580 0.235655800 0.380495900 0.225184130 0.105785960 0.462907860 0.169863270 0.116668790 0.438943910 0.282188550 0.154567280 0.416541260 0.196365510 0.169669680 0.585305270 0.100190320 0.100097480 0.584495790 0.290929610 0.372254810 0.560081330 0.263396160 0.354736840 0.598853890 0.414148090 0.469051590 0.423937230 0.405329430 0.446719010 0.456361470 0.255469680 0.338802500 0.373545600 0.436964490 0.409812590 0.388502770 0.516305450 0.309389210 0.476986370 0.551603300 0.356900260 0.491110900 0.606635180 0.489467970 0.568899160 0.312803670 0.469000340 0.577848020 0.414847710 0.645860760 0.639703720 0.566927280 0.684564390 0.620166650 0.481617470 0.619934750 0.624553290 0.314802020 0.554600810 0.571835490 0.571733030 0.534862980 0.541753370 0.467647560 0.539501380 0.629678130 0.485926520 0.598985990 0.825829990 0.464325530 0.601828110 0.780917510 0.566697550 0.567608430 0.751344620 0.478744170 0.651133830 0.751394980 0.300447320 0.695300640 0.801429600 0.509596720 0.652084870 0.416765220 0.346055600 0.679870070 0.401289460 0.497737560 0.533870140 0.288481710 0.404831920 0.567398860 0.363204110 0.292448410 0.533164160 0.415213010 0.573951810 0.553499000 0.296406770 0.578809420 0.612262110 0.433578470 0.668834040 0.632816800 0.355950940 0.667454930 0.635095450 0.268611550 0.290167240 0.619921850 0.219598390 0.375512460 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) 0.21056225 0.52778127 0.31836694 0.26242683 0.39737497 0.27000401 0.13227663 0.45651071 0.21994468 0.65046854 0.63856327 0.49398182 0.55505732 0.58089259 0.49942409 0.59975682 0.77536300 0.49371301 0.26434591 0.49052233 0.27667260 0.16390265 0.53615569 0.23751709 0.35575636 0.54019491 0.35301469 0.44405342 0.47486421 0.35145025 0.37018543 0.42270091 0.47752682 0.61116615 0.57475341 0.44743072 0.64747639 0.72500742 0.44892133 0.64066355 0.42165351 0.44289240 0.57562796 0.32039241 0.37206816 0.57047775 0.36604563 0.56721442 0.27673554 0.52266957 0.17820223 0.30428052 0.51128045 0.34744969 0.18826092 0.56217466 0.14322375 0.12854584 0.59696043 0.26521570 0.60689351 0.58300055 0.33778657 0.63064997 0.49972423 0.47068588 0.64359376 0.71380886 0.33846937 0.69488233 0.76670808 0.46464695 0.39024831 0.47695122 0.39453017 0.34096513 0.46044783 0.56285614 0.46398920 0.55591124 0.35449857 0.59515821 0.36971478 0.46083152 0.60573736 0.38489609 0.65420758 0.61051966 0.25763793 0.33453901 0.19892951 0.49918117 0.37682102 0.21852997 0.57860846 0.34240114 0.25149575 0.54392664 0.14787188 0.25720123 0.37418052 0.33564527 0.29411167 0.37822021 0.24328958 0.23565580 0.38049590 0.22518413 0.10578596 0.46290786 0.16986327 0.11666879 0.43894391 0.28218855 0.15456728 0.41654126 0.19636551 0.16966968 0.58530527 0.10019032 0.10009748 0.58449579 0.29092961 0.37225481 0.56008133 0.26339616 0.35473684 0.59885389 0.41414809 0.46905159 0.42393723 0.40532943 0.44671901 0.45636147 0.25546968 0.33880250 0.37354560 0.43696449 0.40981259 0.38850277 0.51630545 0.30938921 0.47698637 0.55160330 0.35690026 0.49111090 0.60663518 0.48946797 0.56889916 0.31280367 0.46900034 0.57784802 0.41484771 0.64586076 0.63970372 0.56692728 0.68456439 0.62016665 0.48161747 0.61993475 0.62455329 0.31480202 0.55460081 0.57183549 0.57173303 0.53486298 0.54175337 0.46764756 0.53950138 0.62967813 0.48592652 0.59898599 0.82582999 0.46432553 0.60182811 0.78091751 0.56669755 0.56760843 0.75134462 0.47874417 0.65113383 0.75139498 0.30044732 0.69530064 0.80142960 0.50959672 0.65208487 0.41676522 0.34605560 0.67987007 0.40128946 0.49773756 0.53387014 0.28848171 0.40483192 0.56739886 0.36320411 0.29244841 0.53316416 0.41521301 0.57395181 0.55349900 0.29640677 0.57880942 0.61226211 0.43357847 0.66883404 0.63281680 0.35595094 0.66745493 0.63509545 0.26861155 0.29016724 0.61992185 0.21959839 0.37551246 position of ions in cartesian coordinates (Angst): 6.31686750 10.55562540 4.77550410 7.87280490 7.94749940 4.05006015 3.96829890 9.13021420 3.29917020 19.51405620 12.77126540 7.40972730 16.65171960 11.61785180 7.49136135 17.99270460 15.50726000 7.40569515 7.93037730 9.81044660 4.15008900 4.91707950 10.72311380 3.56275635 10.67269080 10.80389820 5.29522035 13.32160260 9.49728420 5.27175375 11.10556290 8.45401820 7.16290230 18.33498450 11.49506820 6.71146080 19.42429170 14.50014840 6.73381995 19.21990650 8.43307020 6.64338600 17.26883880 6.40784820 5.58102240 17.11433250 7.32091260 8.50821630 8.30206620 10.45339140 2.67303345 9.12841560 10.22560900 5.21174535 5.64782760 11.24349320 2.14835625 3.85637520 11.93920860 3.97823550 18.20680530 11.66001100 5.06679855 18.91949910 9.99448460 7.06028820 19.30781280 14.27617720 5.07704055 20.84646990 15.33416160 6.96970425 11.70744930 9.53902440 5.91795255 10.22895390 9.20895660 8.44284210 13.91967600 11.11822480 5.31747855 17.85474630 7.39429560 6.91247280 18.17212080 7.69792180 9.81311370 18.31558980 5.15275860 5.01808515 5.96788530 9.98362340 5.65231530 6.55589910 11.57216920 5.13601710 7.54487250 10.87853280 2.21807820 7.71603690 7.48361040 5.03467905 8.82335010 7.56440420 3.64934370 7.06967400 7.60991800 3.37776195 3.17357880 9.25815720 2.54794905 3.50006370 8.77887820 4.23282825 4.63701840 8.33082520 2.94548265 5.09009040 11.70610540 1.50285480 3.00292440 11.68991580 4.36394415 11.16764430 11.20162660 3.95094240 10.64210520 11.97707780 6.21222135 14.07154770 8.47874460 6.07994145 13.40157030 9.12722940 3.83204520 10.16407500 7.47091200 6.55446735 12.29437770 7.77005540 7.74458175 9.28167630 9.53972740 8.27404950 10.70700780 9.82221800 9.09952770 14.68403910 11.37798320 4.69205505 14.07001020 11.55696040 6.22271565 19.37582280 12.79407440 8.50390920 20.53693170 12.40333300 7.22426205 18.59804250 12.49106580 4.72203030 16.63802430 11.43670980 8.57599545 16.04588940 10.83506740 7.01471340 16.18504140 12.59356260 7.28889780 17.96957970 16.51659980 6.96488295 18.05484330 15.61835020 8.50046325 17.02825290 15.02689240 7.18116255 19.53401490 15.02789960 4.50670980 20.85901920 16.02859200 7.64395080 19.56254610 8.33530440 5.19083400 20.39610210 8.02578920 7.46606340 16.01610420 5.76963420 6.07247880 17.02196580 7.26408220 4.38672615 15.99492480 8.30426020 8.60927715 16.60497000 5.92813540 8.68214130 18.36786330 8.67156940 10.03251060 18.98450400 7.11901880 10.01182395 19.05286350 5.37223100 4.35250860 18.59765550 4.39196780 5.63268690 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2385 Maximum index for augmentation-charges 1421 (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) : 0.1449327E+04 (-0.4420623E+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 = 14399.20675822 -Hartree energ DENC = -19916.54181034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94835950 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01046011 eigenvalues EBANDS = -1103.14683020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.32688948 eV energy without entropy = 1449.31642936 energy(sigma->0) = 1449.32340277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224738E+04 (-0.1149096E+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 = 14399.20675822 -Hartree energ DENC = -19916.54181034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94835950 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05638495 eigenvalues EBANDS = -2327.93061318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.58903133 eV energy without entropy = 224.53264638 energy(sigma->0) = 224.57023635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873623E+03 (-0.5841997E+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 = 14399.20675822 -Hartree energ DENC = -19916.54181034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94835950 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02492443 eigenvalues EBANDS = -2915.26140949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.77322549 eV energy without entropy = -362.79814992 energy(sigma->0) = -362.78153363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7059659E+02 (-0.7035056E+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 = 14399.20675822 -Hartree energ DENC = -19916.54181034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94835950 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03910614 eigenvalues EBANDS = -2985.87218546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.36981975 eV energy without entropy = -433.40892589 energy(sigma->0) = -433.38285513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1593529E+01 (-0.1590878E+01) number of electron 184.0000076 magnetization augmentation part 8.2830166 magnetization Broyden mixing: rms(total) = 0.42629E+01 rms(broyden)= 0.42604E+01 rms(prec ) = 0.44228E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -19916.54181034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94835950 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03942335 eigenvalues EBANDS = -2987.46603130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96334839 eV energy without entropy = -435.00277173 energy(sigma->0) = -434.97648950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4592393E+02 (-0.1478823E+02) number of electron 184.0000061 magnetization augmentation part 6.3886380 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20345.21525600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24138556 PAW double counting = 10130.16263361 -9984.67372461 entropy T*S EENTRO = 0.04766535 eigenvalues EBANDS = -2533.05058149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03941375 eV energy without entropy = -389.08707910 energy(sigma->0) = -389.05530220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3463697E+01 (-0.1335435E+01) number of electron 184.0000059 magnetization augmentation part 6.0982950 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20488.15708457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44327970 PAW double counting = 15032.01449944 -14887.24827673 entropy T*S EENTRO = 0.03095434 eigenvalues EBANDS = -2394.10755312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57571712 eV energy without entropy = -385.60667146 energy(sigma->0) = -385.58603524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1466710E+01 (-0.2207276E+00) number of electron 184.0000059 magnetization augmentation part 6.1934670 magnetization Broyden mixing: rms(total) = 0.43219E+00 rms(broyden)= 0.43212E+00 rms(prec ) = 0.45138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.2624 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20561.85232469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43619273 PAW double counting = 17260.73056674 -17116.17645153 entropy T*S EENTRO = 0.04099853 eigenvalues EBANDS = -2322.73645273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10900713 eV energy without entropy = -384.15000567 energy(sigma->0) = -384.12267331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5449534E+00 (-0.1304672E+00) number of electron 184.0000058 magnetization augmentation part 6.1673923 magnetization Broyden mixing: rms(total) = 0.13118E+00 rms(broyden)= 0.13103E+00 rms(prec ) = 0.15075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.2850 1.1201 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20643.84069563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56810523 PAW double counting = 18932.31807908 -18788.06587804 entropy T*S EENTRO = 0.03078610 eigenvalues EBANDS = -2244.02291432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56405375 eV energy without entropy = -383.59483986 energy(sigma->0) = -383.57431579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5673995E-01 (-0.4658905E-01) number of electron 184.0000059 magnetization augmentation part 6.1584927 magnetization Broyden mixing: rms(total) = 0.10078E+00 rms(broyden)= 0.10059E+00 rms(prec ) = 0.11739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 2.3134 1.1270 0.9851 0.7812 0.7812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20661.94806965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04211069 PAW double counting = 19003.79829507 -18859.51848796 entropy T*S EENTRO = 0.03334905 eigenvalues EBANDS = -2226.36297483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50731381 eV energy without entropy = -383.54066285 energy(sigma->0) = -383.51843016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3838267E-01 (-0.1164908E-01) number of electron 184.0000058 magnetization augmentation part 6.1539620 magnetization Broyden mixing: rms(total) = 0.79793E-01 rms(broyden)= 0.79661E-01 rms(prec ) = 0.96464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 2.2569 1.3359 1.0955 1.0955 0.8926 0.4666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20671.28467781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26004568 PAW double counting = 19036.53506499 -18892.23307521 entropy T*S EENTRO = 0.04846855 eigenvalues EBANDS = -2217.24322116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46893114 eV energy without entropy = -383.51739969 energy(sigma->0) = -383.48508732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1092370E-01 (-0.1321129E-01) number of electron 184.0000059 magnetization augmentation part 6.1575347 magnetization Broyden mixing: rms(total) = 0.10867E+00 rms(broyden)= 0.10841E+00 rms(prec ) = 0.12265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 1.9957 1.9957 1.0696 1.0696 0.7160 0.7160 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20686.42868611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49031897 PAW double counting = 19023.30515245 -18878.94619023 entropy T*S EENTRO = 0.05398038 eigenvalues EBANDS = -2202.38104671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45800744 eV energy without entropy = -383.51198782 energy(sigma->0) = -383.47600090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1913887E-01 (-0.2326760E-01) number of electron 184.0000060 magnetization augmentation part 6.1521431 magnetization Broyden mixing: rms(total) = 0.82976E-01 rms(broyden)= 0.82607E-01 rms(prec ) = 0.96881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.1537 2.1537 1.0623 1.0623 0.8767 0.8767 0.3639 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20695.63994758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65388327 PAW double counting = 19011.87987820 -18867.49813361 entropy T*S EENTRO = 0.05641730 eigenvalues EBANDS = -2193.33942997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43886856 eV energy without entropy = -383.49528587 energy(sigma->0) = -383.45767433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1509977E-01 (-0.8230837E-02) number of electron 184.0000058 magnetization augmentation part 6.1496177 magnetization Broyden mixing: rms(total) = 0.36767E-01 rms(broyden)= 0.36405E-01 rms(prec ) = 0.47561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 2.4433 2.4433 1.1033 1.1033 0.8628 0.7648 0.7648 0.3397 0.3397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20706.64421377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83558946 PAW double counting = 19005.03350349 -18860.62800388 entropy T*S EENTRO = 0.04915293 eigenvalues EBANDS = -2182.51826084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42376880 eV energy without entropy = -383.47292173 energy(sigma->0) = -383.44015311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7264135E-03 (-0.1793673E-02) number of electron 184.0000059 magnetization augmentation part 6.1500771 magnetization Broyden mixing: rms(total) = 0.42564E-01 rms(broyden)= 0.42484E-01 rms(prec ) = 0.50180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 3.0436 2.5723 1.1137 1.1137 1.0020 0.8973 0.8973 0.5717 0.3337 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20718.72777572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00861548 PAW double counting = 18991.27819990 -18846.84663211 entropy T*S EENTRO = 0.05142213 eigenvalues EBANDS = -2170.63533587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42304238 eV energy without entropy = -383.47446451 energy(sigma->0) = -383.44018309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1041616E-02 (-0.1228495E-02) number of electron 184.0000058 magnetization augmentation part 6.1473494 magnetization Broyden mixing: rms(total) = 0.24396E-01 rms(broyden)= 0.24313E-01 rms(prec ) = 0.30126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 3.3885 2.5010 0.9862 0.9862 1.1725 1.1725 1.1193 0.7327 0.4966 0.3335 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20732.26015927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18221215 PAW double counting = 18969.68698669 -18825.23631252 entropy T*S EENTRO = 0.04913070 eigenvalues EBANDS = -2157.29440557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42408400 eV energy without entropy = -383.47321470 energy(sigma->0) = -383.44046090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8121547E-02 (-0.6505281E-03) number of electron 184.0000059 magnetization augmentation part 6.1471739 magnetization Broyden mixing: rms(total) = 0.15780E-01 rms(broyden)= 0.15738E-01 rms(prec ) = 0.19799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2257 3.7613 2.4710 1.2495 1.2495 1.2286 0.9948 0.9948 0.8226 0.8226 0.4494 0.3322 0.3322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20739.29122564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24190506 PAW double counting = 18959.93700787 -18815.48345635 entropy T*S EENTRO = 0.05065372 eigenvalues EBANDS = -2150.33555403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43220555 eV energy without entropy = -383.48285927 energy(sigma->0) = -383.44909012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1058687E-01 (-0.2298765E-03) number of electron 184.0000059 magnetization augmentation part 6.1461774 magnetization Broyden mixing: rms(total) = 0.99731E-02 rms(broyden)= 0.99229E-02 rms(prec ) = 0.12854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 4.6110 2.4641 2.4641 1.0464 1.0464 1.0289 1.0289 0.9926 0.8948 0.8948 0.4505 0.3324 0.3324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20746.19158676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28295028 PAW double counting = 18950.23394664 -18805.77793995 entropy T*S EENTRO = 0.04977989 eigenvalues EBANDS = -2143.48840632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44279242 eV energy without entropy = -383.49257230 energy(sigma->0) = -383.45938571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1146729E-01 (-0.2146206E-03) number of electron 184.0000059 magnetization augmentation part 6.1461875 magnetization Broyden mixing: rms(total) = 0.77087E-02 rms(broyden)= 0.76981E-02 rms(prec ) = 0.89593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 5.3388 2.7076 2.3961 1.3202 1.1016 1.1016 1.0109 1.0109 0.8558 0.8558 0.6883 0.4519 0.3325 0.3325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20752.31472635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30560746 PAW double counting = 18946.58291181 -18802.12613972 entropy T*S EENTRO = 0.04994976 eigenvalues EBANDS = -2137.40032649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45425970 eV energy without entropy = -383.50420947 energy(sigma->0) = -383.47090962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5247819E-02 (-0.6166745E-04) number of electron 184.0000059 magnetization augmentation part 6.1467904 magnetization Broyden mixing: rms(total) = 0.42023E-02 rms(broyden)= 0.41868E-02 rms(prec ) = 0.51138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 5.7725 2.7373 2.4451 1.3477 1.2103 1.2103 1.0640 1.0640 0.8553 0.8553 0.6987 0.6987 0.3324 0.3324 0.4531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20754.17943612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30674310 PAW double counting = 18946.68573879 -18802.22730506 entropy T*S EENTRO = 0.05020663 eigenvalues EBANDS = -2135.54391867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45950752 eV energy without entropy = -383.50971415 energy(sigma->0) = -383.47624306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4753680E-02 (-0.2032102E-04) number of electron 184.0000059 magnetization augmentation part 6.1463287 magnetization Broyden mixing: rms(total) = 0.35539E-02 rms(broyden)= 0.35526E-02 rms(prec ) = 0.42665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 6.5791 3.0509 2.4187 1.4937 1.3686 1.3686 1.0035 1.0035 0.8565 0.8565 0.8485 0.8485 0.7597 0.3325 0.3325 0.4522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20755.13773063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30643657 PAW double counting = 18951.78721290 -18807.32893011 entropy T*S EENTRO = 0.05026242 eigenvalues EBANDS = -2134.58997617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46426120 eV energy without entropy = -383.51452362 energy(sigma->0) = -383.48101534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4264318E-02 (-0.1696370E-04) number of electron 184.0000059 magnetization augmentation part 6.1463233 magnetization Broyden mixing: rms(total) = 0.24158E-02 rms(broyden)= 0.24148E-02 rms(prec ) = 0.29465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 7.3112 3.6486 2.3897 2.3897 1.2500 1.2500 1.0561 1.0561 1.0726 0.8656 0.8656 0.8129 0.8129 0.7798 0.3325 0.3325 0.4523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20755.92232310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30081959 PAW double counting = 18954.99897489 -18810.54017577 entropy T*S EENTRO = 0.05021783 eigenvalues EBANDS = -2133.80450278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46852552 eV energy without entropy = -383.51874335 energy(sigma->0) = -383.48526480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3774067E-02 (-0.2883496E-04) number of electron 184.0000059 magnetization augmentation part 6.1462971 magnetization Broyden mixing: rms(total) = 0.17976E-02 rms(broyden)= 0.17862E-02 rms(prec ) = 0.20375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 7.5416 3.6766 2.4107 2.4107 1.2809 1.1694 1.1694 0.9714 0.9714 1.0191 1.0191 0.8127 0.8127 0.7551 0.7551 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.29491565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29314949 PAW double counting = 18957.84591023 -18813.38671507 entropy T*S EENTRO = 0.05000075 eigenvalues EBANDS = -2133.42819314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47229959 eV energy without entropy = -383.52230033 energy(sigma->0) = -383.48896650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7025281E-03 (-0.2244972E-05) number of electron 184.0000059 magnetization augmentation part 6.1462554 magnetization Broyden mixing: rms(total) = 0.13935E-02 rms(broyden)= 0.13928E-02 rms(prec ) = 0.15750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5705 7.7256 3.8838 2.4635 2.4635 1.6061 1.0350 1.0350 1.1457 1.1457 1.0540 1.0540 0.8577 0.8577 0.8076 0.8076 0.7789 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.37976363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29306218 PAW double counting = 18957.40345076 -18812.94424192 entropy T*S EENTRO = 0.05008279 eigenvalues EBANDS = -2133.34405611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47300211 eV energy without entropy = -383.52308491 energy(sigma->0) = -383.48969638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7506537E-03 (-0.3110687E-05) number of electron 184.0000059 magnetization augmentation part 6.1462063 magnetization Broyden mixing: rms(total) = 0.46433E-03 rms(broyden)= 0.46101E-03 rms(prec ) = 0.61026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6354 7.9774 4.7114 2.5860 2.5860 1.7764 1.3399 1.3399 1.0552 1.0552 1.0585 1.0585 0.8410 0.8410 0.8312 0.8312 0.8514 0.8514 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.42196461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29179906 PAW double counting = 18956.92565849 -18812.46660480 entropy T*S EENTRO = 0.05011576 eigenvalues EBANDS = -2133.30122048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47375277 eV energy without entropy = -383.52386853 energy(sigma->0) = -383.49045802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5512884E-03 (-0.2154193E-05) number of electron 184.0000059 magnetization augmentation part 6.1461552 magnetization Broyden mixing: rms(total) = 0.49385E-03 rms(broyden)= 0.49284E-03 rms(prec ) = 0.58347E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6652 8.3013 5.1300 2.7021 2.7021 1.9081 1.6996 1.0357 1.0357 1.0284 1.0284 1.1121 1.1121 0.8209 0.8209 0.8587 0.8587 0.8786 0.8189 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.46454625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29112060 PAW double counting = 18956.76482596 -18812.30601443 entropy T*S EENTRO = 0.05009454 eigenvalues EBANDS = -2133.25824830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47430406 eV energy without entropy = -383.52439860 energy(sigma->0) = -383.49100224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1961746E-03 (-0.5547194E-06) number of electron 184.0000059 magnetization augmentation part 6.1461625 magnetization Broyden mixing: rms(total) = 0.25693E-03 rms(broyden)= 0.25609E-03 rms(prec ) = 0.30952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6746 8.3378 5.4093 2.8495 2.5852 1.9331 1.9331 1.1043 1.1043 1.1802 1.1802 1.0548 1.0548 1.0525 0.8437 0.8437 0.8143 0.8143 0.8143 0.8143 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.49309396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29089628 PAW double counting = 18956.26342994 -18811.80457099 entropy T*S EENTRO = 0.05012001 eigenvalues EBANDS = -2133.22974535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47450023 eV energy without entropy = -383.52462024 energy(sigma->0) = -383.49120690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1050673E-03 (-0.3167017E-06) number of electron 184.0000059 magnetization augmentation part 6.1461837 magnetization Broyden mixing: rms(total) = 0.15387E-03 rms(broyden)= 0.15371E-03 rms(prec ) = 0.19648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7099 8.5716 5.7841 3.1804 2.4630 2.2494 2.2494 1.0624 1.0624 1.2406 1.0368 1.0368 1.0684 1.0684 1.0709 0.8821 0.8821 0.8100 0.8100 0.8738 0.8087 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.50464000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29076844 PAW double counting = 18956.18719353 -18811.72830138 entropy T*S EENTRO = 0.05010729 eigenvalues EBANDS = -2133.21819700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47460530 eV energy without entropy = -383.52471259 energy(sigma->0) = -383.49130773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6878342E-04 (-0.2444905E-06) number of electron 184.0000059 magnetization augmentation part 6.1461983 magnetization Broyden mixing: rms(total) = 0.17994E-03 rms(broyden)= 0.17943E-03 rms(prec ) = 0.20779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 8.6419 5.9189 3.3708 2.3563 2.3563 2.3254 1.5494 1.1235 1.1235 1.0625 1.0625 1.1239 1.1239 1.1748 0.8588 0.8588 0.8055 0.8055 0.8313 0.8313 0.8413 0.3325 0.3325 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.51944009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29075995 PAW double counting = 18956.12912217 -18811.67024397 entropy T*S EENTRO = 0.05011566 eigenvalues EBANDS = -2133.20345162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47467408 eV energy without entropy = -383.52478974 energy(sigma->0) = -383.49137930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3128019E-04 (-0.1193747E-06) number of electron 184.0000059 magnetization augmentation part 6.1461979 magnetization Broyden mixing: rms(total) = 0.14057E-03 rms(broyden)= 0.14050E-03 rms(prec ) = 0.16038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7710 8.7033 6.3796 4.0036 2.7666 2.3852 2.1357 2.1357 1.2429 1.0603 1.0603 1.0858 1.0858 1.1111 1.1111 0.3325 0.3325 0.9549 0.9549 0.8738 0.8738 0.8095 0.8095 0.8071 0.8071 0.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.52897756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29085910 PAW double counting = 18956.18948528 -18811.73064126 entropy T*S EENTRO = 0.05010942 eigenvalues EBANDS = -2133.19400416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47470536 eV energy without entropy = -383.52481478 energy(sigma->0) = -383.49140850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1992935E-04 (-0.1121027E-06) number of electron 184.0000059 magnetization augmentation part 6.1461852 magnetization Broyden mixing: rms(total) = 0.10710E-03 rms(broyden)= 0.10663E-03 rms(prec ) = 0.11607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7530 8.7514 6.6352 4.1874 2.7350 2.4756 1.9718 1.9718 1.2375 1.2375 1.0617 1.0617 0.3325 0.3325 1.0548 1.0548 1.1295 1.1295 0.4524 1.0381 0.8544 0.8544 0.7911 0.8203 0.8203 0.7932 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.53328369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29084649 PAW double counting = 18956.18592333 -18811.72709414 entropy T*S EENTRO = 0.05010193 eigenvalues EBANDS = -2133.18968303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47472529 eV energy without entropy = -383.52482722 energy(sigma->0) = -383.49142594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1991719E-05 (-0.2772314E-07) number of electron 184.0000059 magnetization augmentation part 6.1461852 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14399.20675822 -Hartree energ DENC = -20756.53318818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29080644 PAW double counting = 18956.16321146 -18811.70435709 entropy T*S EENTRO = 0.05010457 eigenvalues EBANDS = -2133.18976830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47472728 eV energy without entropy = -383.52483186 energy(sigma->0) = -383.49142881 -------------------------------------------------------------------------------------------------------- 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 -57.5684 2 -57.4054 3 -57.9574 4 -57.6482 5 -57.5533 6 -58.0387 7 -93.0468 8 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-.191E+01 0.542E+01 -.428E+01 -.766E-05 0.856E-04 0.888E-05 ----------------------------------------------------------------------------------------------- 0.366E+02 -.571E+02 -.323E+02 -.263E-12 -.114E-12 -.128E-12 -.366E+02 0.571E+02 0.323E+02 0.970E-03 -.461E-02 0.416E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31687 10.55563 4.77550 0.012634 -0.011538 0.004150 7.87280 7.94750 4.05006 -0.006400 -0.014161 0.005144 3.96830 9.13021 3.29917 0.001949 -0.006606 -0.002220 19.51406 12.77127 7.40973 0.051109 0.023318 0.002115 16.65172 11.61785 7.49136 -0.079262 -0.074191 -0.036739 17.99270 15.50726 7.40570 -0.000032 -0.002699 -0.010995 7.93038 9.81045 4.15009 0.030998 -0.001158 -0.006502 4.91708 10.72311 3.56276 -0.006413 -0.029994 0.014412 10.67269 10.80390 5.29522 -0.030317 -0.046256 -0.029153 13.32160 9.49728 5.27175 0.087719 0.003606 0.085148 11.10556 8.45402 7.16290 -0.015230 -0.003537 -0.045408 18.33498 11.49507 6.71146 0.013088 -0.027100 -0.009579 19.42429 14.50015 6.73382 0.000366 0.016225 0.006107 19.21991 8.43307 6.64339 0.028697 0.009871 -0.002038 17.26884 6.40785 5.58102 0.017351 0.051355 0.012455 17.11433 7.32091 8.50822 0.021619 -0.018710 0.058291 8.30207 10.45339 2.67303 0.009705 0.011293 -0.011233 9.12842 10.22561 5.21175 -0.019056 0.015736 0.004541 5.64783 11.24349 2.14836 -0.015013 0.015642 -0.016300 3.85638 11.93921 3.97824 -0.035607 0.038318 0.004295 18.20681 11.66001 5.06680 0.015047 0.010783 0.063872 18.91950 9.99448 7.06029 0.018049 0.012782 -0.004189 19.30781 14.27618 5.07704 -0.009398 0.006195 0.008445 20.84647 15.33416 6.96970 0.036008 0.008890 -0.032032 11.70745 9.53902 5.91795 -0.049994 -0.036017 -0.000820 10.22895 9.20896 8.44284 0.014978 0.006536 0.004886 13.91968 11.11822 5.31748 0.184087 0.058941 -0.042123 17.85475 7.39430 6.91247 0.003411 -0.016072 -0.066205 18.17212 7.69792 9.81311 -0.020296 0.010511 -0.020964 18.31559 5.15276 5.01809 0.005123 -0.005156 0.017689 5.96789 9.98362 5.65232 -0.002092 0.009721 0.009771 6.55590 11.57217 5.13602 -0.006723 -0.004544 -0.000213 7.54487 10.87853 2.21808 0.001883 -0.021215 0.013301 7.71604 7.48361 5.03468 -0.009718 -0.000207 0.023826 8.82335 7.56440 3.64934 0.006227 0.003221 -0.009651 7.06967 7.60992 3.37776 -0.006954 -0.009924 -0.008963 3.17358 9.25816 2.54795 -0.000114 -0.006690 0.002377 3.50006 8.77888 4.23283 0.006282 0.007794 -0.014870 4.63702 8.33083 2.94548 -0.008514 -0.001149 0.000512 5.09009 11.70611 1.50285 0.003422 -0.001429 0.003654 3.00292 11.68992 4.36394 0.011501 -0.007174 -0.005914 11.16764 11.20163 3.95094 -0.007338 0.013806 -0.037616 10.64211 11.97708 6.21222 -0.009189 0.026573 0.030950 14.07155 8.47874 6.07994 -0.013762 0.030612 -0.041179 13.40157 9.12723 3.83205 -0.057575 -0.078677 -0.083193 10.16407 7.47091 6.55447 -0.006183 -0.011938 0.016985 12.29438 7.77006 7.74458 -0.009589 0.008464 0.009028 9.28168 9.53973 8.27405 -0.012054 -0.007344 -0.006689 10.70701 9.82222 9.09953 0.001581 -0.002627 0.002965 14.68404 11.37798 4.69206 -0.077781 -0.033088 -0.025169 14.07001 11.55696 6.22272 -0.040991 0.049527 0.074439 19.37582 12.79407 8.50391 0.046449 0.024000 0.015429 20.53693 12.40333 7.22426 0.069360 0.022275 0.013832 18.59804 12.49107 4.72203 -0.029187 -0.019102 0.022957 16.63802 11.43671 8.57600 0.083349 0.025525 -0.015322 16.04589 10.83507 7.01471 -0.183290 -0.008727 0.039287 16.18504 12.59356 7.28890 -0.029297 -0.007504 0.013041 17.96958 16.51660 6.96488 0.006298 -0.017335 0.006500 18.05484 15.61835 8.50046 0.012779 -0.001181 -0.022680 17.02825 15.02689 7.18116 0.008656 -0.004413 -0.006894 19.53401 15.02790 4.50671 0.001972 -0.000670 -0.002423 20.85902 16.02859 7.64395 -0.001304 0.041954 0.036414 19.56255 8.33530 5.19083 0.003972 -0.012519 0.005686 20.39610 8.02579 7.46606 -0.012847 -0.020397 -0.010837 16.01610 5.76963 6.07248 -0.017842 -0.007360 0.015311 17.02197 7.26408 4.38673 0.006961 0.007761 0.009298 15.99492 8.30426 8.60928 0.003299 -0.009863 -0.005755 16.60497 5.92814 8.68214 0.008721 0.019416 -0.002602 18.36786 8.67157 10.03251 -0.001844 -0.008143 0.003178 18.98450 7.11902 10.01182 -0.002182 -0.000574 -0.005796 19.05286 5.37223 4.35251 0.002464 -0.001506 -0.003178 18.59766 4.39197 5.63269 -0.003729 0.007846 -0.014852 ----------------------------------------------------------------------------------- total drift: 0.021208 -0.038371 0.007067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4747272827 eV energy without entropy= -383.5248318565 energy(sigma->0) = -383.49142881 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.493 0.013 2.178 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.498 0.013 2.183 5 0.673 1.510 0.017 2.200 6 0.671 1.503 0.017 2.191 7 0.667 0.960 0.334 1.961 8 0.672 0.960 0.319 1.951 9 0.678 0.962 0.266 1.906 10 0.680 0.987 0.239 1.906 11 0.679 0.981 0.235 1.895 12 0.667 0.965 0.338 1.970 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.275 1.913 15 0.679 0.980 0.235 1.894 16 0.679 0.979 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.010 4.201 25 0.974 2.196 0.006 3.176 26 0.964 2.234 0.014 3.211 27 0.969 2.228 0.014 3.211 28 0.975 2.194 0.006 3.174 29 0.961 2.240 0.014 3.215 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 692.516 User time (sec): 613.618 System time (sec): 78.898 Elapsed time (sec): 693.341 Maximum memory used (kb): 1302912. Average memory used (kb): N/A Minor page faults: 388044 Major page faults: 0 Voluntary context switches: 12864