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 03:24:55 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 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.270- 34 1.10 36 1.10 35 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 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 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 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 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- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 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 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 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 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.381 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 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 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 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 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 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 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 0.301- 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 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 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) 0.210341110 0.527763030 0.318267480 0.262271650 0.397546970 0.269513240 0.132084350 0.456533060 0.219593140 0.650054670 0.638188380 0.494339970 0.553851710 0.580509090 0.496729650 0.599935240 0.775222750 0.494189220 0.264230880 0.490717000 0.276447780 0.163643950 0.536227050 0.237294360 0.355656330 0.540026090 0.352580220 0.444597930 0.475317200 0.352803450 0.370042480 0.422813690 0.477055690 0.610672700 0.574345570 0.446793890 0.647539540 0.724789930 0.449454550 0.640736600 0.421608330 0.442950780 0.575813210 0.320262020 0.372440690 0.570690050 0.366096340 0.567538450 0.276782460 0.523628910 0.178513430 0.304183200 0.511097970 0.347378080 0.188116900 0.562092760 0.143003690 0.128300790 0.597296600 0.264378840 0.607833280 0.582627110 0.337078270 0.630251230 0.499544590 0.470789020 0.643353940 0.713905100 0.338978030 0.695114660 0.766200020 0.465150630 0.390336740 0.477020700 0.394252600 0.340900330 0.460635640 0.562419160 0.465991990 0.555441340 0.358032370 0.595360520 0.369477670 0.460953980 0.605896050 0.384858570 0.654406050 0.610819550 0.257530070 0.335073070 0.198710510 0.499152920 0.376722850 0.218194100 0.578603320 0.342404160 0.251305890 0.543985020 0.147856700 0.257104460 0.374521120 0.335325480 0.293991880 0.378503840 0.242751620 0.235499510 0.380500840 0.224783110 0.105575930 0.462766260 0.169527370 0.116535410 0.438823580 0.281776230 0.154467580 0.416699790 0.195972500 0.169598230 0.585210840 0.099821340 0.099893700 0.584919060 0.290376640 0.372103180 0.559983260 0.262745500 0.354574600 0.598861150 0.413683170 0.468899940 0.423298380 0.405736870 0.446910920 0.457760320 0.256125380 0.338607690 0.373689390 0.436682420 0.409564910 0.388593810 0.516190010 0.309298480 0.477116730 0.551398000 0.356907400 0.491074960 0.606377820 0.489627040 0.569844460 0.313232280 0.471650230 0.577464240 0.418129240 0.645790950 0.639603350 0.567401510 0.684108560 0.619452250 0.481905990 0.620354290 0.624788060 0.315008730 0.553770280 0.570752230 0.568824510 0.532363840 0.542972870 0.464806730 0.539084420 0.630229580 0.485054380 0.599182760 0.825637650 0.464805320 0.601994130 0.780735470 0.567137830 0.567852890 0.751082080 0.479050100 0.651260880 0.751352900 0.301027170 0.695485530 0.801165670 0.509814000 0.652243610 0.416605510 0.346177130 0.679921950 0.401255170 0.497730120 0.534041500 0.288254030 0.405268460 0.567628430 0.363079650 0.292847690 0.533461200 0.415446810 0.573811120 0.553535200 0.296620120 0.579149520 0.612481620 0.433479040 0.669304640 0.632940360 0.355816700 0.667575070 0.635420890 0.268580040 0.290811350 0.620328930 0.219696940 0.376278290 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) 0.21034111 0.52776303 0.31826748 0.26227165 0.39754697 0.26951324 0.13208435 0.45653306 0.21959314 0.65005467 0.63818838 0.49433997 0.55385171 0.58050909 0.49672965 0.59993524 0.77522275 0.49418922 0.26423088 0.49071700 0.27644778 0.16364395 0.53622705 0.23729436 0.35565633 0.54002609 0.35258022 0.44459793 0.47531720 0.35280345 0.37004248 0.42281369 0.47705569 0.61067270 0.57434557 0.44679389 0.64753954 0.72478993 0.44945455 0.64073660 0.42160833 0.44295078 0.57581321 0.32026202 0.37244069 0.57069005 0.36609634 0.56753845 0.27678246 0.52362891 0.17851343 0.30418320 0.51109797 0.34737808 0.18811690 0.56209276 0.14300369 0.12830079 0.59729660 0.26437884 0.60783328 0.58262711 0.33707827 0.63025123 0.49954459 0.47078902 0.64335394 0.71390510 0.33897803 0.69511466 0.76620002 0.46515063 0.39033674 0.47702070 0.39425260 0.34090033 0.46063564 0.56241916 0.46599199 0.55544134 0.35803237 0.59536052 0.36947767 0.46095398 0.60589605 0.38485857 0.65440605 0.61081955 0.25753007 0.33507307 0.19871051 0.49915292 0.37672285 0.21819410 0.57860332 0.34240416 0.25130589 0.54398502 0.14785670 0.25710446 0.37452112 0.33532548 0.29399188 0.37850384 0.24275162 0.23549951 0.38050084 0.22478311 0.10557593 0.46276626 0.16952737 0.11653541 0.43882358 0.28177623 0.15446758 0.41669979 0.19597250 0.16959823 0.58521084 0.09982134 0.09989370 0.58491906 0.29037664 0.37210318 0.55998326 0.26274550 0.35457460 0.59886115 0.41368317 0.46889994 0.42329838 0.40573687 0.44691092 0.45776032 0.25612538 0.33860769 0.37368939 0.43668242 0.40956491 0.38859381 0.51619001 0.30929848 0.47711673 0.55139800 0.35690740 0.49107496 0.60637782 0.48962704 0.56984446 0.31323228 0.47165023 0.57746424 0.41812924 0.64579095 0.63960335 0.56740151 0.68410856 0.61945225 0.48190599 0.62035429 0.62478806 0.31500873 0.55377028 0.57075223 0.56882451 0.53236384 0.54297287 0.46480673 0.53908442 0.63022958 0.48505438 0.59918276 0.82563765 0.46480532 0.60199413 0.78073547 0.56713783 0.56785289 0.75108208 0.47905010 0.65126088 0.75135290 0.30102717 0.69548553 0.80116567 0.50981400 0.65224361 0.41660551 0.34617713 0.67992195 0.40125517 0.49773012 0.53404150 0.28825403 0.40526846 0.56762843 0.36307965 0.29284769 0.53346120 0.41544681 0.57381112 0.55353520 0.29662012 0.57914952 0.61248162 0.43347904 0.66930464 0.63294036 0.35581670 0.66757507 0.63542089 0.26858004 0.29081135 0.62032893 0.21969694 0.37627829 position of ions in cartesian coordinates (Angst): 6.31023330 10.55526060 4.77401220 7.86814950 7.95093940 4.04269860 3.96253050 9.13066120 3.29389710 19.50164010 12.76376760 7.41509955 16.61555130 11.61018180 7.45094475 17.99805720 15.50445500 7.41283830 7.92692640 9.81434000 4.14671670 4.90931850 10.72454100 3.55941540 10.66968990 10.80052180 5.28870330 13.33793790 9.50634400 5.29205175 11.10127440 8.45627380 7.15583535 18.32018100 11.48691140 6.70190835 19.42618620 14.49579860 6.74181825 19.22209800 8.43216660 6.64426170 17.27439630 6.40524040 5.58661035 17.12070150 7.32192680 8.51307675 8.30347380 10.47257820 2.67770145 9.12549600 10.22195940 5.21067120 5.64350700 11.24185520 2.14505535 3.84902370 11.94593200 3.96568260 18.23499840 11.65254220 5.05617405 18.90753690 9.99089180 7.06183530 19.30061820 14.27810200 5.08467045 20.85343980 15.32400040 6.97725945 11.71010220 9.54041400 5.91378900 10.22700990 9.21271280 8.43628740 13.97975970 11.10882680 5.37048555 17.86081560 7.38955340 6.91430970 18.17688150 7.69717140 9.81609075 18.32458650 5.15060140 5.02609605 5.96131530 9.98305840 5.65084275 6.54582300 11.57206640 5.13606240 7.53917670 10.87970040 2.21785050 7.71313380 7.49042240 5.02988220 8.81975640 7.57007680 3.64127430 7.06498530 7.61001680 3.37174665 3.16727790 9.25532520 2.54291055 3.49606230 8.77647160 4.22664345 4.63402740 8.33399580 2.93958750 5.08794690 11.70421680 1.49732010 2.99681100 11.69838120 4.35564960 11.16309540 11.19966520 3.94118250 10.63723800 11.97722300 6.20524755 14.06699820 8.46596760 6.08605305 13.40732760 9.15520640 3.84188070 10.15823070 7.47378780 6.55023630 12.28694730 7.77187620 7.74285015 9.27895440 9.54233460 8.27097000 10.70722200 9.82149920 9.09566730 14.68881120 11.39688920 4.69848420 14.14950690 11.54928480 6.27193860 19.37372850 12.79206700 8.51102265 20.52325680 12.38904500 7.22858985 18.61062870 12.49576120 4.72513095 16.61310840 11.41504460 8.53236765 15.97091520 10.85945740 6.97210095 16.17253260 12.60459160 7.27581570 17.97548280 16.51275300 6.97207980 18.05982390 15.61470940 8.50706745 17.03558670 15.02164160 7.18575150 19.53782640 15.02705800 4.51540755 20.86456590 16.02331340 7.64721000 19.56730830 8.33211020 5.19265695 20.39765850 8.02510340 7.46595180 16.02124500 5.76508060 6.07902690 17.02885290 7.26159300 4.39271535 16.00383600 8.30893620 8.60716680 16.60605600 5.93240240 8.68724280 18.37444860 8.66958080 10.03956960 18.98821080 7.11633400 10.01362605 19.06262670 5.37160080 4.36217025 18.60986790 4.39393880 5.64417435 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 Maximum index for augmentation-charges 1427 (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) : 0.1449505E+04 (-0.4420132E+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 = 14403.07241434 -Hartree energ DENC = -19920.87404209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94267959 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01003351 eigenvalues EBANDS = -1102.49646333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.50457420 eV energy without entropy = 1449.49454069 energy(sigma->0) = 1449.50122970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224275E+04 (-0.1149506E+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 = 14403.07241434 -Hartree energ DENC = -19920.87404209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94267959 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05503737 eigenvalues EBANDS = -2326.81639594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.22964545 eV energy without entropy = 225.17460808 energy(sigma->0) = 225.21129966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876450E+03 (-0.5843384E+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 = 14403.07241434 -Hartree energ DENC = -19920.87404209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94267959 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02189259 eigenvalues EBANDS = -2914.42822277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.41532616 eV energy without entropy = -362.43721875 energy(sigma->0) = -362.42262369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7090079E+02 (-0.7064033E+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 = 14403.07241434 -Hartree energ DENC = -19920.87404209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94267959 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924169 eigenvalues EBANDS = -2985.34635805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31611234 eV energy without entropy = -433.35535403 energy(sigma->0) = -433.32919290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587016E+01 (-0.1584584E+01) number of electron 184.0000081 magnetization augmentation part 8.2843309 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -19920.87404209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94267959 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949401 eigenvalues EBANDS = -2986.93362674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90312871 eV energy without entropy = -434.94262272 energy(sigma->0) = -434.91629338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587779E+02 (-0.1476113E+02) number of electron 184.0000066 magnetization augmentation part 6.3914772 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21183E+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 = 14403.07241434 -Hartree energ DENC = -20349.25083162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22273714 PAW double counting = 10123.92420297 -9978.43175533 entropy T*S EENTRO = 0.04882179 eigenvalues EBANDS = -2532.85263735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02534246 eV energy without entropy = -389.07416425 energy(sigma->0) = -389.04161639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449857E+01 (-0.1353085E+01) number of electron 184.0000064 magnetization augmentation part 6.0995007 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20492.23387567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41948164 PAW double counting = 15021.26527921 -14876.49515407 entropy T*S EENTRO = 0.02884226 eigenvalues EBANDS = -2393.87417880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57548551 eV energy without entropy = -385.60432777 energy(sigma->0) = -385.58509959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459155E+01 (-0.2297467E+00) number of electron 184.0000065 magnetization augmentation part 6.1956620 magnetization Broyden mixing: rms(total) = 0.43580E+00 rms(broyden)= 0.43572E+00 rms(prec ) = 0.45510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.2684 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20565.56685112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38547790 PAW double counting = 17234.27824783 -17089.71809837 entropy T*S EENTRO = 0.03452779 eigenvalues EBANDS = -2322.84375473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11633075 eV energy without entropy = -384.15085854 energy(sigma->0) = -384.12784002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5425186E+00 (-0.1635649E+00) number of electron 184.0000064 magnetization augmentation part 6.1685394 magnetization Broyden mixing: rms(total) = 0.12948E+00 rms(broyden)= 0.12934E+00 rms(prec ) = 0.14774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 2.2900 1.1052 0.9371 0.9371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20648.05677661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55373987 PAW double counting = 18923.42526195 -18779.17221918 entropy T*S EENTRO = 0.01767968 eigenvalues EBANDS = -2243.65561782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57381218 eV energy without entropy = -383.59149185 energy(sigma->0) = -383.57970540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7986205E-01 (-0.1628077E-01) number of electron 184.0000064 magnetization augmentation part 6.1593756 magnetization Broyden mixing: rms(total) = 0.92000E-01 rms(broyden)= 0.91957E-01 rms(prec ) = 0.10873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 2.2798 1.2004 0.9630 1.0034 1.0034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20665.53842746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01158355 PAW double counting = 18990.81403928 -18846.53239210 entropy T*S EENTRO = 0.03608561 eigenvalues EBANDS = -2226.59895893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49395013 eV energy without entropy = -383.53003573 energy(sigma->0) = -383.50597866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3208969E-01 (-0.1049520E-01) number of electron 184.0000065 magnetization augmentation part 6.1586475 magnetization Broyden mixing: rms(total) = 0.80952E-01 rms(broyden)= 0.80770E-01 rms(prec ) = 0.95791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 2.2346 1.4736 1.0261 1.0261 0.7725 0.7725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20680.52796312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29045418 PAW double counting = 19003.08658423 -18858.75399185 entropy T*S EENTRO = 0.04534145 eigenvalues EBANDS = -2211.91640526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46186044 eV energy without entropy = -383.50720189 energy(sigma->0) = -383.47697425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1386294E-01 (-0.1627995E-01) number of electron 184.0000064 magnetization augmentation part 6.1529639 magnetization Broyden mixing: rms(total) = 0.55114E-01 rms(broyden)= 0.54903E-01 rms(prec ) = 0.69821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 2.0893 2.0893 1.1255 1.1255 0.8437 0.6921 0.6921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20690.67368302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48784093 PAW double counting = 18998.61629098 -18854.25912990 entropy T*S EENTRO = 0.04191205 eigenvalues EBANDS = -2201.97534847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44799750 eV energy without entropy = -383.48990954 energy(sigma->0) = -383.46196818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2066445E-01 (-0.1407598E-02) number of electron 184.0000065 magnetization augmentation part 6.1524842 magnetization Broyden mixing: rms(total) = 0.23589E-01 rms(broyden)= 0.23568E-01 rms(prec ) = 0.37658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.6698 2.6698 1.1005 1.1005 1.0255 0.8219 0.6840 0.6840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20708.62504916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77502159 PAW double counting = 18985.68627794 -18841.28047972 entropy T*S EENTRO = 0.04443849 eigenvalues EBANDS = -2184.34166212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42733305 eV energy without entropy = -383.47177154 energy(sigma->0) = -383.44214588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2759512E-02 (-0.2353197E-02) number of electron 184.0000065 magnetization augmentation part 6.1508316 magnetization Broyden mixing: rms(total) = 0.51015E-01 rms(broyden)= 0.50883E-01 rms(prec ) = 0.57402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 2.9152 2.5857 1.0643 1.0643 0.8848 0.8848 0.8127 0.5382 0.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20730.10437426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09484662 PAW double counting = 18963.25663923 -18818.80981053 entropy T*S EENTRO = 0.04754612 eigenvalues EBANDS = -2163.22354064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42457354 eV energy without entropy = -383.47211966 energy(sigma->0) = -383.44042224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6208489E-03 (-0.7748893E-03) number of electron 184.0000065 magnetization augmentation part 6.1507111 magnetization Broyden mixing: rms(total) = 0.30044E-01 rms(broyden)= 0.30000E-01 rms(prec ) = 0.36089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 3.1808 2.5234 0.9572 0.9572 1.0786 1.0786 0.9924 0.5172 0.5172 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20733.18021367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12019484 PAW double counting = 18952.79681383 -18808.34477619 entropy T*S EENTRO = 0.04767903 eigenvalues EBANDS = -2160.17777047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42395269 eV energy without entropy = -383.47163172 energy(sigma->0) = -383.43984570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5718619E-02 (-0.4569943E-03) number of electron 184.0000064 magnetization augmentation part 6.1487968 magnetization Broyden mixing: rms(total) = 0.16114E-01 rms(broyden)= 0.15956E-01 rms(prec ) = 0.21196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 3.5147 2.4929 1.1219 1.1219 1.0293 1.0293 1.0057 0.7655 0.5591 0.5591 0.3473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20739.79011344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18228244 PAW double counting = 18941.69034001 -18797.23372786 entropy T*S EENTRO = 0.04883658 eigenvalues EBANDS = -2153.64140896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42967131 eV energy without entropy = -383.47850789 energy(sigma->0) = -383.44595017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7783675E-02 (-0.2769515E-03) number of electron 184.0000065 magnetization augmentation part 6.1478742 magnetization Broyden mixing: rms(total) = 0.14499E-01 rms(broyden)= 0.14483E-01 rms(prec ) = 0.18218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 3.9184 2.5134 1.7812 1.2112 0.9496 0.9496 0.9284 0.8412 0.8412 0.5443 0.5443 0.3370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20746.70784515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23478839 PAW double counting = 18931.33359477 -18786.87367833 entropy T*S EENTRO = 0.05072904 eigenvalues EBANDS = -2146.78916365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43745498 eV energy without entropy = -383.48818403 energy(sigma->0) = -383.45436466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9201193E-02 (-0.9531943E-03) number of electron 184.0000064 magnetization augmentation part 6.1470512 magnetization Broyden mixing: rms(total) = 0.31968E-01 rms(broyden)= 0.31920E-01 rms(prec ) = 0.35563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 4.6538 2.5936 2.2999 0.9616 0.9616 1.0714 1.0578 1.0578 0.5736 0.5736 0.6609 0.5216 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20751.85874511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25804482 PAW double counting = 18923.85509830 -18779.39560456 entropy T*S EENTRO = 0.05089662 eigenvalues EBANDS = -2141.67046617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44665617 eV energy without entropy = -383.49755279 energy(sigma->0) = -383.46362171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4835784E-02 (-0.2805772E-03) number of electron 184.0000064 magnetization augmentation part 6.1475030 magnetization Broyden mixing: rms(total) = 0.22461E-01 rms(broyden)= 0.22449E-01 rms(prec ) = 0.24754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 4.7322 2.5700 2.3211 1.1624 1.0282 1.0282 0.7454 0.7454 0.8045 0.8045 0.7755 0.5116 0.5116 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20755.25859500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27137958 PAW double counting = 18921.44518395 -18776.98446656 entropy T*S EENTRO = 0.04987608 eigenvalues EBANDS = -2138.28898995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45149196 eV energy without entropy = -383.50136804 energy(sigma->0) = -383.46811732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1133968E-02 (-0.5679073E-04) number of electron 184.0000064 magnetization augmentation part 6.1476592 magnetization Broyden mixing: rms(total) = 0.20703E-01 rms(broyden)= 0.20698E-01 rms(prec ) = 0.22993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 5.2924 2.7355 2.3933 1.2424 1.0982 1.0982 1.0042 1.0042 0.7703 0.7703 0.6112 0.6112 0.5452 0.5452 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20755.72306136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27391010 PAW double counting = 18922.56137194 -18778.10065378 entropy T*S EENTRO = 0.05065998 eigenvalues EBANDS = -2137.82897274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45262593 eV energy without entropy = -383.50328591 energy(sigma->0) = -383.46951259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7489974E-02 (-0.2006869E-03) number of electron 184.0000064 magnetization augmentation part 6.1476276 magnetization Broyden mixing: rms(total) = 0.39851E-02 rms(broyden)= 0.38072E-02 rms(prec ) = 0.48391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 5.9477 2.8865 2.3819 1.4028 1.2322 1.2322 0.9015 0.9015 0.7291 0.7291 0.8350 0.6929 0.6929 0.5401 0.5401 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20757.89726029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27333716 PAW double counting = 18928.18844389 -18783.72718933 entropy T*S EENTRO = 0.05041891 eigenvalues EBANDS = -2135.66198617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46011590 eV energy without entropy = -383.51053481 energy(sigma->0) = -383.47692220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4569013E-02 (-0.5535899E-04) number of electron 184.0000064 magnetization augmentation part 6.1480963 magnetization Broyden mixing: rms(total) = 0.69010E-02 rms(broyden)= 0.68703E-02 rms(prec ) = 0.76273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 6.0017 2.9079 2.3956 1.3135 1.3135 1.2540 0.9638 0.9638 0.7142 0.7142 0.8782 0.8164 0.7054 0.7054 0.5437 0.5437 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20758.86680565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26889842 PAW double counting = 18929.84258997 -18785.37980665 entropy T*S EENTRO = 0.05032695 eigenvalues EBANDS = -2134.69400789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46468491 eV energy without entropy = -383.51501187 energy(sigma->0) = -383.48146057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2762973E-02 (-0.1829453E-04) number of electron 184.0000064 magnetization augmentation part 6.1479879 magnetization Broyden mixing: rms(total) = 0.65340E-02 rms(broyden)= 0.65315E-02 rms(prec ) = 0.72328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 6.4161 3.1535 2.3391 1.8763 1.1470 1.1470 1.1999 1.1999 0.9634 0.8559 0.8559 0.7085 0.7085 0.6473 0.6473 0.5382 0.5382 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20759.20190167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26653333 PAW double counting = 18931.23024909 -18786.76732090 entropy T*S EENTRO = 0.05026381 eigenvalues EBANDS = -2134.35939149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46744789 eV energy without entropy = -383.51771169 energy(sigma->0) = -383.48420249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3027483E-02 (-0.1575480E-04) number of electron 184.0000064 magnetization augmentation part 6.1478679 magnetization Broyden mixing: rms(total) = 0.29203E-02 rms(broyden)= 0.29144E-02 rms(prec ) = 0.33210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 7.0478 3.4805 2.2732 2.2732 1.2427 1.2427 1.0827 1.0827 0.9911 0.9911 0.7141 0.7141 0.8380 0.8380 0.6866 0.6866 0.5398 0.5398 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20759.69330184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26244866 PAW double counting = 18932.58391781 -18788.12075538 entropy T*S EENTRO = 0.05031857 eigenvalues EBANDS = -2133.86722311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47047537 eV energy without entropy = -383.52079394 energy(sigma->0) = -383.48724823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1917735E-02 (-0.9535157E-05) number of electron 184.0000064 magnetization augmentation part 6.1476769 magnetization Broyden mixing: rms(total) = 0.16013E-02 rms(broyden)= 0.15911E-02 rms(prec ) = 0.18421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 7.4493 3.9541 2.4212 2.4212 1.3065 1.3065 1.0703 1.0703 0.9974 0.9974 1.0755 1.0755 0.7145 0.7145 0.5397 0.5397 0.7023 0.6822 0.6822 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.05064610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26092709 PAW double counting = 18932.93951740 -18788.47621865 entropy T*S EENTRO = 0.05025801 eigenvalues EBANDS = -2133.51035078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47239310 eV energy without entropy = -383.52265111 energy(sigma->0) = -383.48914577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1188577E-02 (-0.5571013E-05) number of electron 184.0000064 magnetization augmentation part 6.1476576 magnetization Broyden mixing: rms(total) = 0.13443E-02 rms(broyden)= 0.13389E-02 rms(prec ) = 0.14841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 7.7250 4.0917 2.5110 2.5110 1.2690 1.2690 1.3375 1.3375 0.9988 0.9988 0.7118 0.7118 0.9994 0.9994 0.5396 0.5396 0.7784 0.7784 0.6997 0.6997 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.16811130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25847848 PAW double counting = 18932.62327696 -18788.15987762 entropy T*S EENTRO = 0.05028643 eigenvalues EBANDS = -2133.39175457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47358168 eV energy without entropy = -383.52386812 energy(sigma->0) = -383.49034383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4198704E-03 (-0.1075139E-05) number of electron 184.0000064 magnetization augmentation part 6.1476743 magnetization Broyden mixing: rms(total) = 0.13166E-02 rms(broyden)= 0.13161E-02 rms(prec ) = 0.14583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 7.9096 4.6137 2.6694 2.6694 1.5876 1.5021 1.5021 0.7132 0.7132 0.9978 0.9978 1.0988 1.0988 1.0376 1.0376 0.5396 0.5396 0.8567 0.6830 0.6830 0.7090 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.23676638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25775123 PAW double counting = 18932.27149508 -18787.80789915 entropy T*S EENTRO = 0.05027424 eigenvalues EBANDS = -2133.32297652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47400155 eV energy without entropy = -383.52427580 energy(sigma->0) = -383.49075963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4918086E-03 (-0.3186313E-05) number of electron 184.0000064 magnetization augmentation part 6.1477175 magnetization Broyden mixing: rms(total) = 0.82695E-03 rms(broyden)= 0.82159E-03 rms(prec ) = 0.91732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5689 8.2206 4.9686 2.6486 2.6486 1.6119 1.6119 1.4089 1.1352 1.1352 1.0728 1.0728 1.0806 1.0806 0.7127 0.7127 0.5396 0.5396 0.7452 0.7452 0.7045 0.7045 0.6679 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.27138796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25717915 PAW double counting = 18931.98717213 -18787.52361289 entropy T*S EENTRO = 0.05035631 eigenvalues EBANDS = -2133.28832003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47449336 eV energy without entropy = -383.52484967 energy(sigma->0) = -383.49127880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8930487E-04 (-0.4243557E-06) number of electron 184.0000064 magnetization augmentation part 6.1477179 magnetization Broyden mixing: rms(total) = 0.79440E-03 rms(broyden)= 0.79359E-03 rms(prec ) = 0.87376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 8.3050 5.1556 2.7055 2.7055 1.6577 1.6577 1.5948 1.5948 1.0318 1.0318 0.7133 0.7133 1.0782 1.0782 0.9331 0.9331 0.9884 0.5396 0.5396 0.6845 0.6845 0.7094 0.7094 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.29663171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25694199 PAW double counting = 18932.01825209 -18787.55476237 entropy T*S EENTRO = 0.05032836 eigenvalues EBANDS = -2133.26283096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47458267 eV energy without entropy = -383.52491102 energy(sigma->0) = -383.49135878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8264085E-04 (-0.3512400E-06) number of electron 184.0000064 magnetization augmentation part 6.1476958 magnetization Broyden mixing: rms(total) = 0.22444E-03 rms(broyden)= 0.22081E-03 rms(prec ) = 0.25676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5831 8.3630 5.3999 2.7231 2.7231 1.6112 1.6112 1.5843 1.5843 1.2276 1.2276 0.9971 0.9971 0.7133 0.7133 1.0857 0.9113 0.9113 0.9248 0.5396 0.5396 0.8073 0.6847 0.6847 0.6952 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.31317398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25696959 PAW double counting = 18931.92097346 -18787.45754023 entropy T*S EENTRO = 0.05029473 eigenvalues EBANDS = -2133.24630880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47466531 eV energy without entropy = -383.52496004 energy(sigma->0) = -383.49143022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5395821E-04 (-0.1977720E-06) number of electron 184.0000064 magnetization augmentation part 6.1476856 magnetization Broyden mixing: rms(total) = 0.25049E-03 rms(broyden)= 0.24952E-03 rms(prec ) = 0.28761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6277 8.5253 5.8679 3.0593 2.5499 2.5499 1.5997 1.5997 1.4287 1.4287 1.0485 1.0485 0.7134 0.7134 1.1529 0.9741 0.9741 0.9903 0.9903 0.5396 0.5396 0.6863 0.6863 0.8053 0.8053 0.7264 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.32291279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25697226 PAW double counting = 18931.90638201 -18787.44298741 entropy T*S EENTRO = 0.05028958 eigenvalues EBANDS = -2133.23658286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47471927 eV energy without entropy = -383.52500885 energy(sigma->0) = -383.49148246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4557728E-04 (-0.1611630E-06) number of electron 184.0000064 magnetization augmentation part 6.1476981 magnetization Broyden mixing: rms(total) = 0.24636E-03 rms(broyden)= 0.24557E-03 rms(prec ) = 0.26832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 8.6720 5.9798 3.4915 2.5084 2.5084 1.6646 1.6646 1.4148 1.4148 1.0151 1.0151 1.1498 1.1498 1.1673 0.7134 0.7134 0.9323 0.9323 0.5396 0.5396 0.9714 0.9045 0.6864 0.6864 0.7433 0.7131 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.33158599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25695662 PAW double counting = 18931.93121126 -18787.46779690 entropy T*S EENTRO = 0.05029132 eigenvalues EBANDS = -2133.22796109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47476484 eV energy without entropy = -383.52505617 energy(sigma->0) = -383.49152862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1742483E-04 (-0.7520249E-07) number of electron 184.0000064 magnetization augmentation part 6.1476994 magnetization Broyden mixing: rms(total) = 0.14831E-03 rms(broyden)= 0.14819E-03 rms(prec ) = 0.16296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6416 8.7417 6.1460 3.8365 2.5055 2.4349 1.9500 1.9500 1.3232 1.3232 1.0866 1.0866 0.7134 0.7134 1.0322 1.0322 1.1425 1.0479 1.0479 0.8859 0.8859 0.5396 0.5396 0.8661 0.6865 0.6865 0.7218 0.7218 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.33882408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25699591 PAW double counting = 18931.92909151 -18787.46565922 entropy T*S EENTRO = 0.05029815 eigenvalues EBANDS = -2133.22080447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47478227 eV energy without entropy = -383.52508042 energy(sigma->0) = -383.49154832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1041242E-04 (-0.5852999E-07) number of electron 184.0000064 magnetization augmentation part 6.1476908 magnetization Broyden mixing: rms(total) = 0.18598E-03 rms(broyden)= 0.18509E-03 rms(prec ) = 0.20209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6409 8.7318 6.3439 3.8038 2.4645 2.4645 1.9445 1.9445 1.4876 1.4876 1.2363 1.2363 1.1977 1.0002 1.0002 0.7134 0.7134 1.0536 1.0536 0.9425 0.9425 0.3170 0.5396 0.5396 0.6869 0.6869 0.7876 0.7876 0.7785 0.7002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.34236432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25707444 PAW double counting = 18931.91591047 -18787.45248952 entropy T*S EENTRO = 0.05030352 eigenvalues EBANDS = -2133.21734720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47479268 eV energy without entropy = -383.52509620 energy(sigma->0) = -383.49156052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4774101E-05 (-0.3262875E-07) number of electron 184.0000064 magnetization augmentation part 6.1476908 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.07241434 -Hartree energ DENC = -20760.34166416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25707246 PAW double counting = 18931.92878318 -18787.46537414 entropy T*S EENTRO = 0.05030477 eigenvalues EBANDS = -2133.21803949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47479745 eV energy without entropy = -383.52510222 energy(sigma->0) = -383.49156571 -------------------------------------------------------------------------------------------------------- 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 -57.5806 2 -57.4198 3 -57.9646 4 -57.6533 5 -57.5623 6 -58.0312 7 -93.0622 8 -93.5182 9 -93.0468 10 -92.7821 11 -92.7669 12 -93.1810 13 -93.5841 14 -93.1356 15 -92.8185 16 -92.7873 17 -79.3653 18 -79.7083 19 -80.4299 20 -80.2426 21 -79.5278 22 -79.8198 23 -80.5083 24 -80.3005 25 -71.9722 26 -72.2185 27 -72.2349 28 -71.9347 29 -72.1507 30 -72.3262 31 -41.6986 32 -41.6034 33 -43.4070 34 -41.2164 35 -41.1719 36 -41.2769 37 -41.7615 38 -41.7988 39 -41.7312 40 -44.7493 41 -44.6840 42 -39.7457 43 -39.7290 44 -39.7051 45 -39.7540 46 -39.7177 47 -39.7991 48 -42.9174 49 -42.9299 50 -42.8909 51 -42.9554 52 -41.7774 53 -41.6922 54 -43.5585 55 -41.4017 56 -41.3476 57 -41.4814 58 -41.8277 59 -41.8538 60 -41.8019 61 -44.8300 62 -44.7497 63 -39.9142 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4992.08937 3985.82072 5425.14955 644.56523 -455.98493 1347.75852 Hartree 6969.79328 6119.11093 7671.44872 545.72709 -384.36189 1298.74269 E(xc) -723.85412 -724.15198 -723.94621 0.26826 -0.29975 -0.07010 Local -13953.17595-12094.03003-15064.19314 -1182.68277 818.77899 -2648.53548 n-local -65.30036 -62.86835 -64.65015 -0.04526 -0.19546 -1.29602 augment 10.94354 10.19632 10.07556 -0.35619 1.45737 -0.05227 Kinetic 2746.30216 2742.18466 2722.22878 -7.06888 20.65908 3.88609 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4393217 -10.9749781 -11.1241408 0.4074851 0.0533926 0.4334303 in kB -1.8584050 -1.9537623 -1.9803163 0.0725404 0.0095049 0.0771591 external PRESSURE = -1.9308279 kB Pullay 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0.505E-03 -.763E-05 -.761E+02 0.573E+02 -.450E+02 0.818E+02 -.614E+02 0.464E+02 -.567E+01 0.413E+01 -.148E+01 0.466E-03 -.359E-03 -.740E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 -.624E-03 -.158E-03 0.612E-03 -.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.539E+01 -.431E+01 -.247E-03 0.694E-03 -.508E-03 ----------------------------------------------------------------------------------------------- 0.386E+02 -.583E+02 -.316E+02 -.853E-13 -.156E-12 -.213E-13 -.386E+02 0.583E+02 0.316E+02 0.200E-02 -.121E-01 -.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31023 10.55526 4.77401 -0.003745 -0.000783 -0.009551 7.86815 7.95094 4.04270 0.002194 -0.008340 0.003065 3.96253 9.13066 3.29390 0.001723 0.001566 -0.002771 19.50164 12.76377 7.41510 0.023382 0.006915 0.008396 16.61555 11.61018 7.45094 0.013183 0.026596 -0.005092 17.99806 15.50445 7.41284 0.000432 -0.008316 -0.000830 7.92693 9.81434 4.14672 -0.002233 -0.002799 0.000298 4.90932 10.72454 3.55942 0.003412 -0.000555 0.005250 10.66969 10.80052 5.28870 0.006819 0.001016 0.002930 13.33794 9.50634 5.29205 -0.002438 0.007707 -0.031304 11.10127 8.45627 7.15584 0.001556 0.002577 0.001535 18.32018 11.48691 6.70191 -0.004385 0.016783 -0.002584 19.42619 14.49580 6.74182 0.004856 -0.003284 -0.009679 19.22210 8.43217 6.64426 0.001985 0.003667 -0.005070 17.27440 6.40524 5.58661 -0.003198 -0.002606 -0.010552 17.12070 7.32193 8.51308 -0.003582 -0.005470 -0.022020 8.30347 10.47258 2.67770 -0.005941 -0.005895 -0.013719 9.12550 10.22196 5.21067 -0.006154 0.005044 -0.000680 5.64351 11.24186 2.14506 -0.012177 0.009936 -0.013108 3.84902 11.94593 3.96568 -0.016959 -0.001766 0.010039 18.23500 11.65254 5.05617 -0.013846 -0.000752 0.034271 18.90754 9.99089 7.06184 0.024307 -0.011929 0.005192 19.30062 14.27810 5.08467 0.006528 -0.000263 0.007913 20.85344 15.32400 6.97726 0.004215 -0.005280 -0.020617 11.71010 9.54041 5.91379 -0.004073 0.004623 -0.014280 10.22701 9.21271 8.43629 0.012594 -0.003337 0.006000 13.97976 11.10883 5.37049 -0.036662 -0.008932 -0.024996 17.86082 7.38955 6.91431 -0.004036 0.007273 0.021795 18.17688 7.69717 9.81609 0.020828 0.020999 0.022236 18.32459 5.15060 5.02610 -0.014131 -0.001624 0.016441 5.96132 9.98306 5.65084 0.000615 0.001984 0.002339 6.54582 11.57207 5.13606 0.001343 -0.001443 -0.002732 7.53918 10.87970 2.21785 0.004579 -0.007242 0.003047 7.71313 7.49042 5.02988 -0.004008 -0.002649 0.001598 8.81976 7.57008 3.64127 -0.004896 -0.001774 0.001530 7.06499 7.61002 3.37175 -0.001623 -0.002144 -0.000365 3.16728 9.25533 2.54291 -0.000589 0.000795 0.000097 3.49606 8.77647 4.22664 -0.002327 0.001534 0.001894 4.63403 8.33400 2.93959 -0.003350 -0.003441 0.000425 5.08795 11.70422 1.49732 0.005765 -0.005181 0.010480 2.99681 11.69838 4.35565 0.013878 -0.003166 -0.004152 11.16310 11.19967 3.94118 -0.004632 0.001476 0.001495 10.63724 11.97722 6.20525 -0.003582 -0.003771 0.000030 14.06700 8.46597 6.08605 -0.001990 0.014721 -0.012780 13.40733 9.15521 3.84188 -0.020332 -0.027853 0.000721 10.15823 7.47379 6.55024 -0.008267 -0.010680 0.000453 12.28695 7.77188 7.74285 -0.002147 -0.000186 0.001050 9.27895 9.54233 8.27097 -0.012933 0.001547 -0.002145 10.70722 9.82150 9.09567 -0.008665 -0.002532 -0.003952 14.68881 11.39689 4.69848 -0.006293 -0.011006 -0.016145 14.14951 11.54928 6.27194 -0.052525 0.018843 -0.027482 19.37373 12.79207 8.51102 0.015384 0.005564 -0.003947 20.52326 12.38905 7.22859 0.029254 0.015749 0.004103 18.61063 12.49576 4.72513 -0.007473 -0.001679 0.003595 16.61311 11.41504 8.53237 0.035429 0.015407 0.042149 15.97092 10.85946 6.97210 0.006455 -0.020287 0.035581 16.17253 12.60459 7.27582 0.019535 -0.040017 0.020134 17.97548 16.51275 6.97208 0.000370 0.009532 -0.003706 18.05982 15.61471 8.50707 0.003828 0.002307 -0.003298 17.03559 15.02164 7.18575 -0.000244 0.001971 -0.001336 19.53783 15.02706 4.51541 0.002973 0.003337 -0.006537 20.86457 16.02331 7.64721 0.000846 0.024899 0.021204 19.56731 8.33211 5.19266 0.003501 -0.000072 0.002834 20.39766 8.02510 7.46595 0.004691 -0.005015 0.005297 16.02125 5.76508 6.07903 0.000558 0.002243 0.000872 17.02885 7.26159 4.39272 0.000082 0.004754 -0.003152 16.00384 8.30894 8.60717 0.003426 -0.009242 0.002242 16.60606 5.93240 8.68724 0.004597 -0.000651 -0.000929 18.37445 8.66958 10.03957 -0.006668 -0.013266 -0.005534 18.98821 7.11633 10.01363 -0.003606 -0.000237 -0.001112 19.06263 5.37160 4.36217 0.009053 0.001423 -0.012373 18.60987 4.39394 5.64417 -0.004467 0.002677 -0.009999 ----------------------------------------------------------------------------------- total drift: -0.001775 -0.011797 -0.004016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4747974536 eV energy without entropy= -383.5251022226 energy(sigma->0) = -383.49156571 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.965 2.234 0.014 3.213 28 0.975 2.194 0.006 3.175 29 0.961 2.241 0.014 3.216 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 0.164 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 0.151 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 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 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 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 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 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 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 0.153 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 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 743.403 User time (sec): 664.035 System time (sec): 79.368 Elapsed time (sec): 742.746 Maximum memory used (kb): 1304540. Average memory used (kb): N/A Minor page faults: 398348 Major page faults: 0 Voluntary context switches: 11941