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 2024.09.28 22:28:40 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.185 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.614 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.215 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.220- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207671830 0.528221320 0.314025580 0.259637480 0.398057990 0.265165100 0.129439110 0.457018810 0.215274660 0.652524980 0.637582950 0.498680370 0.555932460 0.579886480 0.499772750 0.602582450 0.774670020 0.498527200 0.261612970 0.491256210 0.272174900 0.160965690 0.536746510 0.233055900 0.353056130 0.540433590 0.348241270 0.442250790 0.476002100 0.349044280 0.367416480 0.423340060 0.472676010 0.613032610 0.573741770 0.450745130 0.650156960 0.724218720 0.453811740 0.643344960 0.421125360 0.447125020 0.578452000 0.319734100 0.376732730 0.573355350 0.365637710 0.571766940 0.274236860 0.524470190 0.174435610 0.301556770 0.511523520 0.343194340 0.185469270 0.562539300 0.138751850 0.125620450 0.597914830 0.259884310 0.610766780 0.582020790 0.341098700 0.632717840 0.498982650 0.475015780 0.645836680 0.713486900 0.343360920 0.697803930 0.765575860 0.469488820 0.387802240 0.477526620 0.389876680 0.338303330 0.461173960 0.558082400 0.464222770 0.555736430 0.355230330 0.598008630 0.368928800 0.465239750 0.608548640 0.384387410 0.658695240 0.613503270 0.257037410 0.339471930 0.196053110 0.499628710 0.372533140 0.215485470 0.579060170 0.338228130 0.248654110 0.544456280 0.143694450 0.254481760 0.375124560 0.331053320 0.291363330 0.379086310 0.238367260 0.232861380 0.380962070 0.220452160 0.102916770 0.463179710 0.165226260 0.113906240 0.439253650 0.277445350 0.151846760 0.417220220 0.191648380 0.166991730 0.585651210 0.095510760 0.097243390 0.585537010 0.285992670 0.369454700 0.560422240 0.258306640 0.351924870 0.599319710 0.409332400 0.466260790 0.423572720 0.401660450 0.444350770 0.458676550 0.252225430 0.335931070 0.374170500 0.432417600 0.406883730 0.389105810 0.511993520 0.306680250 0.477633650 0.547148940 0.354327460 0.491538210 0.602115230 0.487081160 0.570650270 0.309168530 0.470039330 0.577859900 0.415192740 0.648385300 0.639122880 0.571755680 0.686585710 0.618757530 0.486219880 0.623066020 0.624383120 0.319296200 0.556113200 0.569911150 0.571919720 0.533851720 0.542940720 0.467996290 0.541511670 0.629860240 0.488956160 0.601836570 0.825109070 0.469155400 0.604647240 0.780194780 0.571457800 0.570520790 0.750502490 0.483326620 0.653888580 0.750861710 0.305407790 0.698132830 0.800626130 0.514105050 0.654890970 0.416058860 0.350393900 0.682521920 0.400739220 0.501908920 0.536682610 0.287697570 0.409623680 0.570296170 0.362582860 0.297155880 0.536166330 0.415027930 0.577925470 0.556132550 0.296236140 0.583452100 0.615134760 0.432978790 0.673658660 0.635562390 0.355278540 0.671785080 0.638123060 0.268086470 0.295225030 0.623059570 0.219258860 0.380723200 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) 0.20767183 0.52822132 0.31402558 0.25963748 0.39805799 0.26516510 0.12943911 0.45701881 0.21527466 0.65252498 0.63758295 0.49868037 0.55593246 0.57988648 0.49977275 0.60258245 0.77467002 0.49852720 0.26161297 0.49125621 0.27217490 0.16096569 0.53674651 0.23305590 0.35305613 0.54043359 0.34824127 0.44225079 0.47600210 0.34904428 0.36741648 0.42334006 0.47267601 0.61303261 0.57374177 0.45074513 0.65015696 0.72421872 0.45381174 0.64334496 0.42112536 0.44712502 0.57845200 0.31973410 0.37673273 0.57335535 0.36563771 0.57176694 0.27423686 0.52447019 0.17443561 0.30155677 0.51152352 0.34319434 0.18546927 0.56253930 0.13875185 0.12562045 0.59791483 0.25988431 0.61076678 0.58202079 0.34109870 0.63271784 0.49898265 0.47501578 0.64583668 0.71348690 0.34336092 0.69780393 0.76557586 0.46948882 0.38780224 0.47752662 0.38987668 0.33830333 0.46117396 0.55808240 0.46422277 0.55573643 0.35523033 0.59800863 0.36892880 0.46523975 0.60854864 0.38438741 0.65869524 0.61350327 0.25703741 0.33947193 0.19605311 0.49962871 0.37253314 0.21548547 0.57906017 0.33822813 0.24865411 0.54445628 0.14369445 0.25448176 0.37512456 0.33105332 0.29136333 0.37908631 0.23836726 0.23286138 0.38096207 0.22045216 0.10291677 0.46317971 0.16522626 0.11390624 0.43925365 0.27744535 0.15184676 0.41722022 0.19164838 0.16699173 0.58565121 0.09551076 0.09724339 0.58553701 0.28599267 0.36945470 0.56042224 0.25830664 0.35192487 0.59931971 0.40933240 0.46626079 0.42357272 0.40166045 0.44435077 0.45867655 0.25222543 0.33593107 0.37417050 0.43241760 0.40688373 0.38910581 0.51199352 0.30668025 0.47763365 0.54714894 0.35432746 0.49153821 0.60211523 0.48708116 0.57065027 0.30916853 0.47003933 0.57785990 0.41519274 0.64838530 0.63912288 0.57175568 0.68658571 0.61875753 0.48621988 0.62306602 0.62438312 0.31929620 0.55611320 0.56991115 0.57191972 0.53385172 0.54294072 0.46799629 0.54151167 0.62986024 0.48895616 0.60183657 0.82510907 0.46915540 0.60464724 0.78019478 0.57145780 0.57052079 0.75050249 0.48332662 0.65388858 0.75086171 0.30540779 0.69813283 0.80062613 0.51410505 0.65489097 0.41605886 0.35039390 0.68252192 0.40073922 0.50190892 0.53668261 0.28769757 0.40962368 0.57029617 0.36258286 0.29715588 0.53616633 0.41502793 0.57792547 0.55613255 0.29623614 0.58345210 0.61513476 0.43297879 0.67365866 0.63556239 0.35527854 0.67178508 0.63812306 0.26808647 0.29522503 0.62305957 0.21925886 0.38072320 position of ions in cartesian coordinates (Angst): 6.23015490 10.56442640 4.71038370 7.78912440 7.96115980 3.97747650 3.88317330 9.14037620 3.22911990 19.57574940 12.75165900 7.48020555 16.67797380 11.59772960 7.49659125 18.07747350 15.49340040 7.47790800 7.84838910 9.82512420 4.08262350 4.82897070 10.73493020 3.49583850 10.59168390 10.80867180 5.22361905 13.26752370 9.52004200 5.23566420 11.02249440 8.46680120 7.09014015 18.39097830 11.47483540 6.76117695 19.50470880 14.48437440 6.80717610 19.30034880 8.42250720 6.70687530 17.35356000 6.39468200 5.65099095 17.20066050 7.31275420 8.57650410 8.22710580 10.48940380 2.61653415 9.04670310 10.23047040 5.14791510 5.56407810 11.25078600 2.08127775 3.76861350 11.95829660 3.89826465 18.32300340 11.64041580 5.11648050 18.98153520 9.97965300 7.12523670 19.37510040 14.26973800 5.15041380 20.93411790 15.31151720 7.04233230 11.63406720 9.55053240 5.84815020 10.14909990 9.22347920 8.37123600 13.92668310 11.11472860 5.32845495 17.94025890 7.37857600 6.97859625 18.25645920 7.68774820 9.88042860 18.40509810 5.14074820 5.09207895 5.88159330 9.99257420 5.58799710 6.46456410 11.58120340 5.07342195 7.45962330 10.88912560 2.15541675 7.63445280 7.50249120 4.96579980 8.74089990 7.58172620 3.57550890 6.98584140 7.61924140 3.30678240 3.08750310 9.26359420 2.47839390 3.41718720 8.78507300 4.16168025 4.55540280 8.34440440 2.87472570 5.00975190 11.71302420 1.43266140 2.91730170 11.71074020 4.28989005 11.08364100 11.20844480 3.87459960 10.55774610 11.98639420 6.13998600 13.98782370 8.47145440 6.02490675 13.33052310 9.17353100 3.78338145 10.07793210 7.48341000 6.48626400 12.20651190 7.78211620 7.67990280 9.20040750 9.55267300 8.20723410 10.62982380 9.83076420 9.03172845 14.61243480 11.41300540 4.63752795 14.10117990 11.55719800 6.22789110 19.45155900 12.78245760 8.57633520 20.59757130 12.37515060 7.29329820 18.69198060 12.48766240 4.78944300 16.68339600 11.39822300 8.57879580 16.01555160 10.85881440 7.01994435 16.24535010 12.59720480 7.33434240 18.05509710 16.50218140 7.03733100 18.13941720 15.60389560 8.57186700 17.11562370 15.01004980 7.24989930 19.61665740 15.01723420 4.58111685 20.94398490 16.01252260 7.71157575 19.64672910 8.32117720 5.25590850 20.47565760 8.01478440 7.52863380 16.10047830 5.75395140 6.14435520 17.10888510 7.25165720 4.45733820 16.08498990 8.30055860 8.66888205 16.68397650 5.92472280 8.75178150 18.45404280 8.65957580 10.10487990 19.06687170 7.10557080 10.07677620 19.14369180 5.36172940 4.42837545 18.69178710 4.38517720 5.71084800 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2381 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) : 0.1448729E+04 (-0.4419390E+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 = 14193.49405330 -Hartree energ DENC = -19711.93160171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83920486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00184133 eigenvalues EBANDS = -1102.52442031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.72902965 eV energy without entropy = 1448.72718832 energy(sigma->0) = 1448.72841587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223998E+04 (-0.1148267E+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 = 14193.49405330 -Hartree energ DENC = -19711.93160171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83920486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03399939 eigenvalues EBANDS = -2326.55446116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.73114685 eV energy without entropy = 224.69714747 energy(sigma->0) = 224.71981372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871467E+03 (-0.5834786E+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 = 14193.49405330 -Hartree energ DENC = -19711.93160171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83920486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02530527 eigenvalues EBANDS = -2913.69247813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.41556424 eV energy without entropy = -362.44086951 energy(sigma->0) = -362.42399933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094977E+02 (-0.7071675E+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 = 14193.49405330 -Hartree energ DENC = -19711.93160171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83920486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931908 eigenvalues EBANDS = -2984.65626479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.36533709 eV energy without entropy = -433.40465616 energy(sigma->0) = -433.37844345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590848E+01 (-0.1588129E+01) number of electron 183.9999962 magnetization augmentation part 8.2851034 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -19711.93160171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83920486 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03950033 eigenvalues EBANDS = -2986.24729393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95618497 eV energy without entropy = -434.99568530 energy(sigma->0) = -434.96935174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4591064E+02 (-0.1478927E+02) number of electron 183.9999972 magnetization augmentation part 6.3924722 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20140.39007786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13256486 PAW double counting = 10120.25932913 -9974.76564645 entropy T*S EENTRO = 0.04984548 eigenvalues EBANDS = -2532.06731861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04554455 eV energy without entropy = -389.09539003 energy(sigma->0) = -389.06215971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3441529E+01 (-0.1376432E+01) number of electron 183.9999972 magnetization augmentation part 6.0992829 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20283.38401472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33902890 PAW double counting = 15012.71548693 -14867.94295000 entropy T*S EENTRO = 0.02763237 eigenvalues EBANDS = -2393.09495749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60401512 eV energy without entropy = -385.63164748 energy(sigma->0) = -385.61322591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467581E+01 (-0.2160476E+00) number of electron 183.9999971 magnetization augmentation part 6.1959701 magnetization Broyden mixing: rms(total) = 0.43462E+00 rms(broyden)= 0.43454E+00 rms(prec ) = 0.45409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.2708 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20356.30270295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29827503 PAW double counting = 17223.85960521 -17079.29536487 entropy T*S EENTRO = 0.03921687 eigenvalues EBANDS = -2322.47122195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13643376 eV energy without entropy = -384.17565063 energy(sigma->0) = -384.14950605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5396799E+00 (-0.1733734E+00) number of electron 183.9999970 magnetization augmentation part 6.1680794 magnetization Broyden mixing: rms(total) = 0.13773E+00 rms(broyden)= 0.13757E+00 rms(prec ) = 0.15615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.2861 1.0955 0.9267 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20439.08336267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49407797 PAW double counting = 18913.21122124 -18768.95657473 entropy T*S EENTRO = 0.02290345 eigenvalues EBANDS = -2243.02077807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59675389 eV energy without entropy = -383.61965735 energy(sigma->0) = -383.60438838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7282636E-01 (-0.2669438E-01) number of electron 183.9999970 magnetization augmentation part 6.1603431 magnetization Broyden mixing: rms(total) = 0.10365E+00 rms(broyden)= 0.10347E+00 rms(prec ) = 0.12059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.3101 1.0632 1.0632 0.7796 0.7796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20455.52891283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91538415 PAW double counting = 18972.88233604 -18828.59732555 entropy T*S EENTRO = 0.03527071 eigenvalues EBANDS = -2226.96643896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52392753 eV energy without entropy = -383.55919825 energy(sigma->0) = -383.53568444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1938610E-01 (-0.3045206E-01) number of electron 183.9999971 magnetization augmentation part 6.1553418 magnetization Broyden mixing: rms(total) = 0.99012E-01 rms(broyden)= 0.98819E-01 rms(prec ) = 0.11650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 2.2478 1.3302 1.0981 1.0981 0.9102 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20465.04387844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13597718 PAW double counting = 19000.56514860 -18856.25669957 entropy T*S EENTRO = 0.03924884 eigenvalues EBANDS = -2217.68009696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50454143 eV energy without entropy = -383.54379028 energy(sigma->0) = -383.51762438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2420460E-01 (-0.2469800E-01) number of electron 183.9999971 magnetization augmentation part 6.1590621 magnetization Broyden mixing: rms(total) = 0.95450E-01 rms(broyden)= 0.95180E-01 rms(prec ) = 0.10878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.1058 1.8232 1.0612 1.0612 0.7297 0.7297 0.3363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20479.61512878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35552842 PAW double counting = 18982.56663678 -18838.20211058 entropy T*S EENTRO = 0.04488843 eigenvalues EBANDS = -2203.36591000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48033684 eV energy without entropy = -383.52522527 energy(sigma->0) = -383.49529965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1924833E-01 (-0.1533859E-01) number of electron 183.9999970 magnetization augmentation part 6.1543075 magnetization Broyden mixing: rms(total) = 0.64382E-01 rms(broyden)= 0.64091E-01 rms(prec ) = 0.77111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1007 2.1215 2.1215 1.0906 1.0906 0.7450 0.7450 0.4458 0.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20488.78010694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52543303 PAW double counting = 18974.44296238 -18830.05777454 entropy T*S EENTRO = 0.04537511 eigenvalues EBANDS = -2194.37273645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46108851 eV energy without entropy = -383.50646362 energy(sigma->0) = -383.47621354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1111797E-01 (-0.2568502E-02) number of electron 183.9999971 magnetization augmentation part 6.1527083 magnetization Broyden mixing: rms(total) = 0.33361E-01 rms(broyden)= 0.33211E-01 rms(prec ) = 0.44401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 2.6161 2.6161 1.0982 1.0982 0.8916 0.8916 0.8563 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20500.76174648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72195108 PAW double counting = 18967.51256335 -18823.10068381 entropy T*S EENTRO = 0.04357885 eigenvalues EBANDS = -2182.60139242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44997053 eV energy without entropy = -383.49354938 energy(sigma->0) = -383.46449681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2919961E-02 (-0.1579861E-02) number of electron 183.9999971 magnetization augmentation part 6.1503057 magnetization Broyden mixing: rms(total) = 0.20138E-01 rms(broyden)= 0.20079E-01 rms(prec ) = 0.27531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 2.8274 2.6519 1.1343 1.1343 1.0502 0.8886 0.8886 0.5659 0.4237 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20520.10539383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00328436 PAW double counting = 18943.34456469 -18798.89498075 entropy T*S EENTRO = 0.04426768 eigenvalues EBANDS = -2163.57455161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44705057 eV energy without entropy = -383.49131825 energy(sigma->0) = -383.46180646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4803550E-02 (-0.5729591E-03) number of electron 183.9999971 magnetization augmentation part 6.1490860 magnetization Broyden mixing: rms(total) = 0.19395E-01 rms(broyden)= 0.19377E-01 rms(prec ) = 0.24901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 3.3373 2.5506 1.1389 1.1389 0.9781 0.9781 0.9654 0.7447 0.7447 0.4122 0.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20526.62953409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07394914 PAW double counting = 18932.76947679 -18788.31454816 entropy T*S EENTRO = 0.04572931 eigenvalues EBANDS = -2157.13268601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45185412 eV energy without entropy = -383.49758343 energy(sigma->0) = -383.46709722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7784689E-02 (-0.3033551E-03) number of electron 183.9999971 magnetization augmentation part 6.1485831 magnetization Broyden mixing: rms(total) = 0.13851E-01 rms(broyden)= 0.13814E-01 rms(prec ) = 0.17966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 3.7418 2.4938 1.2454 1.2257 1.2257 1.0117 1.0117 0.7972 0.7972 0.6118 0.4171 0.4171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20534.36543801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13165749 PAW double counting = 18914.23086186 -18769.76617841 entropy T*S EENTRO = 0.04763260 eigenvalues EBANDS = -2149.47393323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45963881 eV energy without entropy = -383.50727141 energy(sigma->0) = -383.47551634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7956352E-02 (-0.2440931E-03) number of electron 183.9999971 magnetization augmentation part 6.1480838 magnetization Broyden mixing: rms(total) = 0.10985E-01 rms(broyden)= 0.10959E-01 rms(prec ) = 0.14024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 3.8835 2.5067 1.4105 1.4105 0.9653 0.9653 1.0011 1.0011 0.7906 0.7906 0.5904 0.4165 0.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20540.02385432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17282012 PAW double counting = 18909.00054326 -18764.53534223 entropy T*S EENTRO = 0.04993545 eigenvalues EBANDS = -2143.86745633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46759516 eV energy without entropy = -383.51753061 energy(sigma->0) = -383.48424031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6021601E-02 (-0.2075048E-03) number of electron 183.9999971 magnetization augmentation part 6.1480184 magnetization Broyden mixing: rms(total) = 0.11375E-01 rms(broyden)= 0.11360E-01 rms(prec ) = 0.13640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 4.0070 2.5690 1.8905 1.0892 1.0892 1.2306 1.0397 1.0397 0.8638 0.8638 0.6317 0.6317 0.4173 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20542.72800491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17867686 PAW double counting = 18908.20902500 -18763.74412161 entropy T*S EENTRO = 0.05103351 eigenvalues EBANDS = -2141.17598451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47361676 eV energy without entropy = -383.52465028 energy(sigma->0) = -383.49062793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.7217492E-02 (-0.3080933E-03) number of electron 183.9999971 magnetization augmentation part 6.1476131 magnetization Broyden mixing: rms(total) = 0.16560E-01 rms(broyden)= 0.16529E-01 rms(prec ) = 0.18051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 4.2679 2.5046 2.1436 1.2654 1.0250 1.0250 0.9985 0.9985 0.8146 0.8146 0.7375 0.7375 0.5917 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20545.27375860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18276393 PAW double counting = 18910.46654946 -18766.00264920 entropy T*S EENTRO = 0.04967842 eigenvalues EBANDS = -2138.63917716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48083425 eV energy without entropy = -383.53051267 energy(sigma->0) = -383.49739373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6155410E-03 (-0.1306541E-03) number of electron 183.9999971 magnetization augmentation part 6.1480517 magnetization Broyden mixing: rms(total) = 0.80516E-02 rms(broyden)= 0.80346E-02 rms(prec ) = 0.91101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 4.5740 2.5420 2.2845 1.0019 1.0019 1.2488 1.0585 1.0585 0.8564 0.8564 0.7792 0.7792 0.4172 0.4172 0.5494 0.5494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20546.27780107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18932691 PAW double counting = 18909.85166098 -18765.38684083 entropy T*S EENTRO = 0.05034076 eigenvalues EBANDS = -2137.64389544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48144980 eV energy without entropy = -383.53179056 energy(sigma->0) = -383.49823005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2456375E-02 (-0.4587178E-04) number of electron 183.9999971 magnetization augmentation part 6.1480669 magnetization Broyden mixing: rms(total) = 0.75758E-02 rms(broyden)= 0.75613E-02 rms(prec ) = 0.88500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 5.6136 2.8347 2.4391 1.3004 1.3004 1.2166 1.0466 1.0466 0.8118 0.8118 0.7928 0.7928 0.6778 0.6778 0.5950 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20547.42379803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19446927 PAW double counting = 18910.13722315 -18765.67213415 entropy T*S EENTRO = 0.05062617 eigenvalues EBANDS = -2136.50605148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48390617 eV energy without entropy = -383.53453234 energy(sigma->0) = -383.50078156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5064716E-02 (-0.9195183E-04) number of electron 183.9999971 magnetization augmentation part 6.1477780 magnetization Broyden mixing: rms(total) = 0.65672E-02 rms(broyden)= 0.65476E-02 rms(prec ) = 0.72865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 6.1662 2.8322 2.4014 1.5167 1.5167 1.1933 1.0452 1.0452 0.8979 0.8979 0.8801 0.8801 0.6127 0.6127 0.4170 0.4170 0.6136 0.6136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20549.07406344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19563198 PAW double counting = 18912.76300699 -18768.29738355 entropy T*S EENTRO = 0.04985477 eigenvalues EBANDS = -2134.86177653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48897089 eV energy without entropy = -383.53882565 energy(sigma->0) = -383.50558914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2622046E-02 (-0.1819834E-04) number of electron 183.9999971 magnetization augmentation part 6.1477432 magnetization Broyden mixing: rms(total) = 0.40078E-02 rms(broyden)= 0.40040E-02 rms(prec ) = 0.45488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 6.8467 3.2170 2.3199 1.8785 1.2410 1.2410 1.1524 1.1524 1.0161 1.0161 0.8505 0.8505 0.6086 0.6086 0.7354 0.7354 0.5884 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20549.69213385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19523056 PAW double counting = 18913.22555742 -18768.75906855 entropy T*S EENTRO = 0.05016840 eigenvalues EBANDS = -2134.24710581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49159293 eV energy without entropy = -383.54176133 energy(sigma->0) = -383.50831573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3309649E-02 (-0.2320074E-04) number of electron 183.9999971 magnetization augmentation part 6.1477508 magnetization Broyden mixing: rms(total) = 0.24787E-02 rms(broyden)= 0.24684E-02 rms(prec ) = 0.27238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 7.1730 3.4680 2.3564 2.3564 1.4137 1.4137 1.1327 1.0343 1.0343 0.8934 0.8934 0.8278 0.8278 0.7520 0.7520 0.6009 0.4170 0.4170 0.6099 0.6099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.21928283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19032160 PAW double counting = 18915.79487538 -18771.32803403 entropy T*S EENTRO = 0.05016864 eigenvalues EBANDS = -2133.71871025 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49490258 eV energy without entropy = -383.54507122 energy(sigma->0) = -383.51162546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1351561E-02 (-0.8430338E-05) number of electron 183.9999971 magnetization augmentation part 6.1477671 magnetization Broyden mixing: rms(total) = 0.27600E-02 rms(broyden)= 0.27537E-02 rms(prec ) = 0.30002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 7.3442 3.3941 2.3164 2.3164 1.4486 1.4486 1.1900 1.1900 0.9179 0.9179 0.9085 0.9085 0.9632 0.9632 0.6048 0.6048 0.7251 0.7251 0.6061 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.38239629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18840281 PAW double counting = 18916.15382657 -18771.68647297 entropy T*S EENTRO = 0.05025680 eigenvalues EBANDS = -2133.55562996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49625414 eV energy without entropy = -383.54651094 energy(sigma->0) = -383.51300641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8396816E-03 (-0.4776735E-05) number of electron 183.9999971 magnetization augmentation part 6.1477983 magnetization Broyden mixing: rms(total) = 0.22368E-02 rms(broyden)= 0.22309E-02 rms(prec ) = 0.24544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 7.7028 3.9107 2.2908 2.2908 1.5725 1.4718 1.4718 1.0664 1.0664 0.9887 0.9887 0.9298 0.8708 0.8708 0.8153 0.8153 0.6900 0.6010 0.4170 0.4170 0.6117 0.6117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.43197035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18625346 PAW double counting = 18914.78261706 -18770.31486365 entropy T*S EENTRO = 0.05036886 eigenvalues EBANDS = -2133.50525811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49709382 eV energy without entropy = -383.54746269 energy(sigma->0) = -383.51388345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5611320E-03 (-0.2216834E-05) number of electron 183.9999971 magnetization augmentation part 6.1477977 magnetization Broyden mixing: rms(total) = 0.16076E-02 rms(broyden)= 0.16061E-02 rms(prec ) = 0.17783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 7.9405 4.5892 2.5038 2.5038 1.4963 1.4963 1.3164 1.3164 1.1613 1.0719 1.0719 0.9195 0.9195 0.8378 0.8378 0.6089 0.6089 0.8080 0.8080 0.4170 0.4170 0.6644 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.50392773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18545946 PAW double counting = 18915.29528602 -18770.82773959 entropy T*S EENTRO = 0.05032319 eigenvalues EBANDS = -2133.43281520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49765496 eV energy without entropy = -383.54797814 energy(sigma->0) = -383.51442935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3668449E-03 (-0.2295482E-05) number of electron 183.9999971 magnetization augmentation part 6.1477545 magnetization Broyden mixing: rms(total) = 0.65595E-03 rms(broyden)= 0.65118E-03 rms(prec ) = 0.72078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 8.1479 4.8946 2.5782 2.5782 1.7528 1.7528 1.5327 1.1453 1.1453 0.9450 0.9450 1.0355 1.0355 0.8524 0.8524 0.6090 0.6090 0.8245 0.8245 0.8157 0.4170 0.4170 0.6797 0.6016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.53601976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18461403 PAW double counting = 18915.47256062 -18771.00523663 entropy T*S EENTRO = 0.05023423 eigenvalues EBANDS = -2133.39993319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49802180 eV energy without entropy = -383.54825603 energy(sigma->0) = -383.51476655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1412022E-03 (-0.5910312E-06) number of electron 183.9999971 magnetization augmentation part 6.1477253 magnetization Broyden mixing: rms(total) = 0.38502E-03 rms(broyden)= 0.38273E-03 rms(prec ) = 0.42999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 8.3146 5.2794 2.6919 2.6919 1.8795 1.8795 1.8442 1.2073 1.0729 1.0729 0.9639 0.9639 0.9985 0.9985 0.8631 0.8631 0.6091 0.6091 0.7890 0.7890 0.4170 0.4170 0.8285 0.6889 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.55711364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18457862 PAW double counting = 18915.56676993 -18771.09960937 entropy T*S EENTRO = 0.05020138 eigenvalues EBANDS = -2133.37874883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49816300 eV energy without entropy = -383.54836439 energy(sigma->0) = -383.51489680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1197505E-03 (-0.6068386E-06) number of electron 183.9999971 magnetization augmentation part 6.1477040 magnetization Broyden mixing: rms(total) = 0.74670E-03 rms(broyden)= 0.74554E-03 rms(prec ) = 0.82206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5768 8.4309 5.5593 2.8679 2.6586 1.9624 1.7631 1.7631 1.4750 1.0676 1.0676 0.9537 0.9537 1.0466 1.0466 0.8760 0.8760 0.6090 0.6090 0.8249 0.8249 0.4170 0.4170 0.8267 0.8267 0.6712 0.6014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.57773465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18444916 PAW double counting = 18915.42958390 -18770.96251498 entropy T*S EENTRO = 0.05017313 eigenvalues EBANDS = -2133.35799821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49828275 eV energy without entropy = -383.54845588 energy(sigma->0) = -383.51500713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4769775E-04 (-0.1995252E-06) number of electron 183.9999971 magnetization augmentation part 6.1477065 magnetization Broyden mixing: rms(total) = 0.56006E-03 rms(broyden)= 0.55970E-03 rms(prec ) = 0.61277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 8.5471 5.8055 2.7715 2.7715 2.1781 2.1781 1.6276 1.6276 1.0803 1.0803 0.9829 0.9829 1.0894 1.0894 0.8762 0.8762 0.6091 0.6091 0.8111 0.8111 0.8718 0.8718 0.4170 0.4170 0.7815 0.6815 0.6016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.59319309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18456689 PAW double counting = 18915.40870081 -18770.94162999 entropy T*S EENTRO = 0.05016437 eigenvalues EBANDS = -2133.34269834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49833045 eV energy without entropy = -383.54849483 energy(sigma->0) = -383.51505191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3133728E-04 (-0.1560141E-06) number of electron 183.9999971 magnetization augmentation part 6.1477099 magnetization Broyden mixing: rms(total) = 0.33299E-03 rms(broyden)= 0.33222E-03 rms(prec ) = 0.36339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5997 8.6121 5.8887 3.2933 2.5974 2.0532 2.0532 1.6468 1.6468 1.3069 1.3069 1.0461 1.0461 0.9569 0.9569 0.6091 0.6091 0.8816 0.8816 1.0177 1.0177 0.4170 0.4170 0.8119 0.8119 0.8112 0.8112 0.6808 0.6015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.60265110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18461280 PAW double counting = 18915.45096537 -18770.98389214 entropy T*S EENTRO = 0.05017451 eigenvalues EBANDS = -2133.33333014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49836179 eV energy without entropy = -383.54853630 energy(sigma->0) = -383.51508663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1893495E-04 (-0.1325222E-06) number of electron 183.9999971 magnetization augmentation part 6.1477131 magnetization Broyden mixing: rms(total) = 0.12233E-03 rms(broyden)= 0.12139E-03 rms(prec ) = 0.13863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 8.6919 6.3402 3.6221 2.4139 2.4139 1.8911 1.8911 1.5111 1.5111 1.1352 1.1352 1.1949 0.9497 0.9497 1.0788 1.0788 0.8832 0.8832 0.6091 0.6091 0.4170 0.4170 1.0090 0.8126 0.8126 0.8161 0.8161 0.6016 0.6822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.60605312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18463095 PAW double counting = 18915.34728296 -18770.88017603 entropy T*S EENTRO = 0.05019567 eigenvalues EBANDS = -2133.33002005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49838072 eV energy without entropy = -383.54857639 energy(sigma->0) = -383.51511261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1405089E-04 (-0.1130647E-06) number of electron 183.9999971 magnetization augmentation part 6.1477202 magnetization Broyden mixing: rms(total) = 0.16519E-03 rms(broyden)= 0.16439E-03 rms(prec ) = 0.17998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6393 8.8132 6.5848 3.9242 2.5032 2.2365 2.2365 1.8294 1.8294 1.3124 1.3124 1.4003 1.0755 1.0755 0.9529 0.9529 0.6091 0.6091 0.8750 0.8750 0.4170 0.4170 0.9844 0.9844 0.8127 0.8127 0.8740 0.8740 0.6016 0.6939 0.6987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.60829616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18463760 PAW double counting = 18915.33517309 -18770.86803175 entropy T*S EENTRO = 0.05021285 eigenvalues EBANDS = -2133.32784930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49839478 eV energy without entropy = -383.54860762 energy(sigma->0) = -383.51513239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5553011E-05 (-0.3497958E-07) number of electron 183.9999971 magnetization augmentation part 6.1477202 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.49405330 -Hartree energ DENC = -20550.61055616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18461439 PAW double counting = 18915.32196982 -18770.85480602 entropy T*S EENTRO = 0.05020759 eigenvalues EBANDS = -2133.32558886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49840033 eV energy without entropy = -383.54860792 energy(sigma->0) = -383.51513619 -------------------------------------------------------------------------------------------------------- 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 -57.5872 2 -57.4278 3 -57.9670 4 -57.6556 5 -57.5718 6 -58.0279 7 -93.0710 8 -93.5240 9 -93.0554 10 -92.7925 11 -92.7733 12 -93.1842 13 -93.5810 14 -93.1336 15 -92.8228 16 -92.7874 17 -79.3723 18 -79.7152 19 -80.4311 20 -80.2470 21 -79.5141 22 -79.8133 23 -80.5065 24 -80.2978 25 -71.9771 26 -72.2239 27 -72.2486 28 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0.585E+02 0.317E+02 -.135E-02 0.645E-02 -.543E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23015 10.56443 4.71038 -0.004043 0.001977 0.002171 7.78912 7.96116 3.97748 -0.009028 0.008324 -0.001753 3.88317 9.14038 3.22912 -0.004849 0.002632 -0.002380 19.57575 12.75166 7.48021 0.000886 -0.008752 -0.002846 16.67797 11.59773 7.49659 0.019761 -0.017587 0.045930 18.07747 15.49340 7.47791 0.007448 0.007459 0.001981 7.84839 9.82512 4.08262 -0.014752 -0.002016 0.005156 4.82897 10.73493 3.49584 0.003357 -0.003702 -0.012303 10.59168 10.80867 5.22362 0.004052 0.018085 0.011438 13.26752 9.52004 5.23566 -0.020489 -0.000509 -0.026449 11.02249 8.46680 7.09014 0.000273 -0.002603 -0.000425 18.39098 11.47484 6.76118 0.012656 -0.000966 0.009038 19.50471 14.48437 6.80718 0.021846 0.010945 0.010094 19.30035 8.42251 6.70688 -0.005462 -0.002956 0.008691 17.35356 6.39468 5.65099 -0.012678 -0.008076 0.003966 17.20066 7.31275 8.57650 0.004459 -0.000166 0.001455 8.22711 10.48940 2.61653 -0.016594 -0.016348 -0.004557 9.04670 10.23047 5.14792 0.017765 0.000119 -0.005864 5.56408 11.25079 2.08128 0.004951 0.000881 -0.001867 3.76861 11.95830 3.89826 0.002007 -0.005851 0.010011 18.32300 11.64042 5.11648 -0.019530 -0.006119 -0.005731 18.98154 9.97965 7.12524 0.008719 0.016303 0.001404 19.37510 14.26974 5.15041 0.017825 -0.005706 -0.009981 20.93412 15.31152 7.04233 -0.015093 -0.002402 -0.001741 11.63407 9.55053 5.84815 0.010169 0.004379 -0.001611 10.14910 9.22348 8.37124 0.003001 -0.001556 0.004212 13.92668 11.11473 5.32845 -0.044847 -0.035655 -0.031894 17.94026 7.37858 6.97860 0.004406 0.006198 0.008870 18.25646 7.68775 9.88043 -0.002726 0.005883 0.006517 18.40510 5.14075 5.09208 -0.006876 -0.005636 0.002567 5.88159 9.99257 5.58800 0.003571 0.000936 -0.009716 6.46456 11.58120 5.07342 0.006232 0.000043 -0.006773 7.45962 10.88913 2.15542 0.005765 0.001196 -0.005234 7.63445 7.50249 4.96580 -0.000668 -0.005054 -0.007523 8.74090 7.58173 3.57551 -0.001638 -0.008592 0.004485 6.98584 7.61924 3.30678 0.002695 0.001907 0.006338 3.08750 9.26359 2.47839 0.000208 0.005406 -0.001173 3.41719 8.78507 4.16168 -0.004191 0.001404 0.002534 4.55540 8.34440 2.87473 0.000045 -0.002014 -0.000352 5.00975 11.71302 1.43266 -0.001109 -0.001783 0.006691 2.91730 11.71074 4.28989 0.003820 -0.001531 0.000143 11.08364 11.20844 3.87460 -0.003628 -0.001256 0.016097 10.55775 11.98639 6.13999 0.000285 -0.011562 -0.009364 13.98782 8.47145 6.02491 -0.001119 0.005663 -0.005540 13.33052 9.17353 3.78338 -0.001358 -0.001972 0.010366 10.07793 7.48341 6.48626 0.003769 0.003429 -0.000714 12.20651 7.78212 7.67990 0.000659 -0.001950 -0.003724 9.20041 9.55267 8.20723 -0.001705 0.001601 0.000362 10.62982 9.83076 9.03173 -0.012715 -0.002757 -0.008986 14.61243 11.41301 4.63753 -0.000710 0.002215 0.015704 14.10118 11.55720 6.22789 -0.017882 0.008904 -0.032139 19.45156 12.78246 8.57634 0.003530 0.000499 0.000912 20.59757 12.37515 7.29330 -0.002437 0.011217 0.000131 18.69198 12.48766 4.78944 0.004120 0.009450 -0.005823 16.68340 11.39822 8.57880 0.000821 0.010895 0.004552 16.01555 10.85881 7.01994 0.051537 -0.000577 0.021668 16.24535 12.59720 7.33434 0.001539 0.006497 0.003570 18.05510 16.50218 7.03733 -0.002116 -0.001828 -0.001866 18.13942 15.60390 8.57187 -0.002007 0.001803 0.004583 17.11562 15.01005 7.24990 -0.004394 0.002864 0.001238 19.61666 15.01723 4.58112 0.002847 0.003650 -0.006131 20.94398 16.01252 7.71158 -0.000668 0.000428 -0.001976 19.64673 8.32118 5.25591 0.000250 0.002580 -0.002232 20.47566 8.01478 7.52863 0.006704 0.000864 0.005573 16.10048 5.75395 6.14436 0.004973 0.006957 -0.005303 17.10889 7.25166 4.45734 -0.002478 0.001511 -0.002867 16.08499 8.30056 8.66888 -0.005381 -0.001924 0.004028 16.68398 5.92472 8.75178 0.002960 -0.010312 -0.000135 18.45404 8.65958 10.10488 -0.001661 -0.001957 -0.004549 19.06687 7.10557 10.07678 0.006136 0.000194 0.004675 19.14369 5.36173 4.42838 -0.002060 0.002575 -0.007952 18.69179 4.38518 5.71085 -0.009152 0.003801 -0.007678 ----------------------------------------------------------------------------------- total drift: 0.029726 -0.034767 0.023612 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4984003284 eV energy without entropy= -383.5486079225 energy(sigma->0) = -383.51513619 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.673 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.217 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 0.155 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 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 719.557 User time (sec): 634.878 System time (sec): 84.679 Elapsed time (sec): 720.852 Maximum memory used (kb): 1303480. Average memory used (kb): N/A Minor page faults: 526956 Major page faults: 0 Voluntary context switches: 14038