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 01:22:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.339 0.573 0.609- 33 0.98 7 1.65 18 0.283 0.490 0.526- 9 1.64 7 1.65 19 0.412 0.632 0.513- 40 0.97 8 1.68 20 0.410 0.639 0.330- 41 0.97 8 1.66 21 0.611 0.322 0.494- 54 0.98 12 1.66 22 0.605 0.446 0.431- 14 1.65 12 1.65 23 0.586 0.210 0.386- 61 0.97 13 1.68 24 0.601 0.211 0.212- 62 0.97 13 1.67 25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76 26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72 27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73 28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76 29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72 30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.583 0.400- 1 1.10 33 0.363 0.605 0.596- 17 0.98 34 0.364 0.395 0.520- 2 1.10 35 0.355 0.418 0.633- 2 1.10 36 0.403 0.447 0.577- 2 1.10 37 0.491 0.558 0.411- 3 1.10 38 0.458 0.499 0.351- 3 1.10 39 0.460 0.496 0.469- 3 1.10 40 0.437 0.661 0.524- 19 0.97 41 0.439 0.647 0.302- 20 0.97 42 0.225 0.542 0.634- 9 1.49 43 0.205 0.523 0.478- 9 1.49 44 0.162 0.341 0.688- 10 1.49 45 0.198 0.437 0.761- 10 1.49 46 0.272 0.326 0.549- 11 1.49 47 0.193 0.294 0.544- 11 1.49 48 0.254 0.384 0.382- 26 1.02 49 0.199 0.370 0.376- 26 1.02 50 0.127 0.509 0.696- 27 1.02 51 0.105 0.455 0.622- 27 1.02 52 0.568 0.369 0.263- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.609 0.275 0.477- 21 0.98 55 0.504 0.412 0.418- 5 1.10 56 0.522 0.401 0.531- 5 1.10 57 0.506 0.330 0.465- 5 1.10 58 0.501 0.184 0.263- 6 1.10 59 0.501 0.262 0.205- 6 1.10 60 0.490 0.260 0.321- 6 1.10 61 0.589 0.161 0.384- 23 0.97 62 0.588 0.207 0.153- 24 0.97 63 0.671 0.462 0.541- 14 1.49 64 0.680 0.490 0.383- 14 1.49 65 0.612 0.662 0.604- 15 1.49 66 0.623 0.546 0.659- 15 1.49 67 0.560 0.625 0.416- 16 1.50 68 0.626 0.694 0.426- 16 1.49 69 0.604 0.568 0.268- 29 1.02 70 0.652 0.610 0.274- 29 1.02 71 0.714 0.582 0.652- 30 1.02 72 0.709 0.658 0.607- 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) 0.354800530 0.545421590 0.422454590 0.367399620 0.436455230 0.568888550 0.459000000 0.530200790 0.411890460 0.587182320 0.337274320 0.309428420 0.523260090 0.379224510 0.463122360 0.510327660 0.237558320 0.267927990 0.335726690 0.512379430 0.533467430 0.409963230 0.587700120 0.418210080 0.230482350 0.495995450 0.556145010 0.174832920 0.412992600 0.679453090 0.226450160 0.347275410 0.523608090 0.582450880 0.370694810 0.426455460 0.571215490 0.248199530 0.291549530 0.648746950 0.490625310 0.460091040 0.639680920 0.599403680 0.597527980 0.609328190 0.625400140 0.408079110 0.339033130 0.572645750 0.608741240 0.282850180 0.490356060 0.525518910 0.411641270 0.631963040 0.513390810 0.410326120 0.638598200 0.330437530 0.611104450 0.321707610 0.494468300 0.605022520 0.445828090 0.431407660 0.586491630 0.209512850 0.385784160 0.600910440 0.211247830 0.211620550 0.210859990 0.417288370 0.587585810 0.227682270 0.359596110 0.409987650 0.127306990 0.461294640 0.672310420 0.633230620 0.571703670 0.487173270 0.620452210 0.606111370 0.298334450 0.692485320 0.619232870 0.633897920 0.354359690 0.505002130 0.372408120 0.329862150 0.582559290 0.400431340 0.362788360 0.604824240 0.595679660 0.364068450 0.395449990 0.520406960 0.354727010 0.418387410 0.633392310 0.403113230 0.447431990 0.577165800 0.490833610 0.557668860 0.411242740 0.457586510 0.499494990 0.351042880 0.459912560 0.496111700 0.469344890 0.436881040 0.661309830 0.523603010 0.438698650 0.647269930 0.301717130 0.224739390 0.541685360 0.634116760 0.205005290 0.522604650 0.478428300 0.161962770 0.341291160 0.687603270 0.197880340 0.437354710 0.761340760 0.272378640 0.325625920 0.548525240 0.193315640 0.293886400 0.543945570 0.254104540 0.383674880 0.382109180 0.199203160 0.370363890 0.376039760 0.127136550 0.508906890 0.696015130 0.104651190 0.455364880 0.622497730 0.567751460 0.369020140 0.263476820 0.622507310 0.342394310 0.289838630 0.609482150 0.274579190 0.476950390 0.504226760 0.412104730 0.418444960 0.521938440 0.400913680 0.530502730 0.506379820 0.330405260 0.465471370 0.501006180 0.184445590 0.263277150 0.501060860 0.261700680 0.204553400 0.489898600 0.260430030 0.320675330 0.589205060 0.161170590 0.383526290 0.587717410 0.207165510 0.152888980 0.670775630 0.461903760 0.540744490 0.680467990 0.490277620 0.383424620 0.612216360 0.661501000 0.604134990 0.623372900 0.546426300 0.659206190 0.559573490 0.624607720 0.415764090 0.626321290 0.694251190 0.426181490 0.604073510 0.567702420 0.268474570 0.652015630 0.609673610 0.274252460 0.713893500 0.581979050 0.651677460 0.709493740 0.658317180 0.606605470 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) 0.35480053 0.54542159 0.42245459 0.36739962 0.43645523 0.56888855 0.45900000 0.53020079 0.41189046 0.58718232 0.33727432 0.30942842 0.52326009 0.37922451 0.46312236 0.51032766 0.23755832 0.26792799 0.33572669 0.51237943 0.53346743 0.40996323 0.58770012 0.41821008 0.23048235 0.49599545 0.55614501 0.17483292 0.41299260 0.67945309 0.22645016 0.34727541 0.52360809 0.58245088 0.37069481 0.42645546 0.57121549 0.24819953 0.29154953 0.64874695 0.49062531 0.46009104 0.63968092 0.59940368 0.59752798 0.60932819 0.62540014 0.40807911 0.33903313 0.57264575 0.60874124 0.28285018 0.49035606 0.52551891 0.41164127 0.63196304 0.51339081 0.41032612 0.63859820 0.33043753 0.61110445 0.32170761 0.49446830 0.60502252 0.44582809 0.43140766 0.58649163 0.20951285 0.38578416 0.60091044 0.21124783 0.21162055 0.21085999 0.41728837 0.58758581 0.22768227 0.35959611 0.40998765 0.12730699 0.46129464 0.67231042 0.63323062 0.57170367 0.48717327 0.62045221 0.60611137 0.29833445 0.69248532 0.61923287 0.63389792 0.35435969 0.50500213 0.37240812 0.32986215 0.58255929 0.40043134 0.36278836 0.60482424 0.59567966 0.36406845 0.39544999 0.52040696 0.35472701 0.41838741 0.63339231 0.40311323 0.44743199 0.57716580 0.49083361 0.55766886 0.41124274 0.45758651 0.49949499 0.35104288 0.45991256 0.49611170 0.46934489 0.43688104 0.66130983 0.52360301 0.43869865 0.64726993 0.30171713 0.22473939 0.54168536 0.63411676 0.20500529 0.52260465 0.47842830 0.16196277 0.34129116 0.68760327 0.19788034 0.43735471 0.76134076 0.27237864 0.32562592 0.54852524 0.19331564 0.29388640 0.54394557 0.25410454 0.38367488 0.38210918 0.19920316 0.37036389 0.37603976 0.12713655 0.50890689 0.69601513 0.10465119 0.45536488 0.62249773 0.56775146 0.36902014 0.26347682 0.62250731 0.34239431 0.28983863 0.60948215 0.27457919 0.47695039 0.50422676 0.41210473 0.41844496 0.52193844 0.40091368 0.53050273 0.50637982 0.33040526 0.46547137 0.50100618 0.18444559 0.26327715 0.50106086 0.26170068 0.20455340 0.48989860 0.26043003 0.32067533 0.58920506 0.16117059 0.38352629 0.58771741 0.20716551 0.15288898 0.67077563 0.46190376 0.54074449 0.68046799 0.49027762 0.38342462 0.61221636 0.66150100 0.60413499 0.62337290 0.54642630 0.65920619 0.55957349 0.62460772 0.41576409 0.62632129 0.69425119 0.42618149 0.60407351 0.56770242 0.26847457 0.65201563 0.60967361 0.27425246 0.71389350 0.58197905 0.65167746 0.70949374 0.65831718 0.60660547 position of ions in cartesian coordinates (Angst): 10.64401590 10.90843180 6.33681885 11.02198860 8.72910460 8.53332825 13.77000000 10.60401580 6.17835690 17.61546960 6.74548640 4.64142630 15.69780270 7.58449020 6.94683540 15.30982980 4.75116640 4.01891985 10.07180070 10.24758860 8.00201145 12.29889690 11.75400240 6.27315120 6.91447050 9.91990900 8.34217515 5.24498760 8.25985200 10.19179635 6.79350480 6.94550820 7.85412135 17.47352640 7.41389620 6.39683190 17.13646470 4.96399060 4.37324295 19.46240850 9.81250620 6.90136560 19.19042760 11.98807360 8.96291970 18.27984570 12.50800280 6.12118665 10.17099390 11.45291500 9.13111860 8.48550540 9.80712120 7.88278365 12.34923810 12.63926080 7.70086215 12.30978360 12.77196400 4.95656295 18.33313350 6.43415220 7.41702450 18.15067560 8.91656180 6.47111490 17.59474890 4.19025700 5.78676240 18.02731320 4.22495660 3.17430825 6.32579970 8.34576740 8.81378715 6.83046810 7.19192220 6.14981475 3.81920970 9.22589280 10.08465630 18.99691860 11.43407340 7.30759905 18.61356630 12.12222740 4.47501675 20.77455960 12.38465740 9.50846880 10.63079070 10.10004260 5.58612180 9.89586450 11.65118580 6.00647010 10.88365080 12.09648480 8.93519490 10.92205350 7.90899980 7.80610440 10.64181030 8.36774820 9.50088465 12.09339690 8.94863980 8.65748700 14.72500830 11.15337720 6.16864110 13.72759530 9.98989980 5.26564320 13.79737680 9.92223400 7.04017335 13.10643120 13.22619660 7.85404515 13.16095950 12.94539860 4.52575695 6.74218170 10.83370720 9.51175140 6.15015870 10.45209300 7.17642450 4.85888310 6.82582320 10.31404905 5.93641020 8.74709420 11.42011140 8.17135920 6.51251840 8.22787860 5.79946920 5.87772800 8.15918355 7.62313620 7.67349760 5.73163770 5.97609480 7.40727780 5.64059640 3.81409650 10.17813780 10.44022695 3.13953570 9.10729760 9.33746595 17.03254380 7.38040280 3.95215230 18.67521930 6.84788620 4.34757945 18.28446450 5.49158380 7.15425585 15.12680280 8.24209460 6.27667440 15.65815320 8.01827360 7.95754095 15.19139460 6.60810520 6.98207055 15.03018540 3.68891180 3.94915725 15.03182580 5.23401360 3.06830100 14.69695800 5.20860060 4.81012995 17.67615180 3.22341180 5.75289435 17.63152230 4.14331020 2.29333470 20.12326890 9.23807520 8.11116735 20.41403970 9.80555240 5.75136930 18.36649080 13.23002000 9.06202485 18.70118700 10.92852600 9.88809285 16.78720470 12.49215440 6.23646135 18.78963870 13.88502380 6.39272235 18.12220530 11.35404840 4.02711855 19.56046890 12.19347220 4.11378690 21.41680500 11.63958100 9.77516190 21.28481220 13.16634360 9.09908205 -------------------------------------------------------------------------------------------------------- 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 1508445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2378 Maximum index for augmentation-charges 4253 (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 : 306 total energy-change (2. order) : 0.1618956E+04 (-0.4228051E+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 = 14854.20151481 -Hartree energ DENC = -20372.21238590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75928544 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01762548 eigenvalues EBANDS = -932.62480956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.95593150 eV energy without entropy = 1618.97355698 energy(sigma->0) = 1618.96180666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320935E+04 (-0.1241970E+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 = 14854.20151481 -Hartree energ DENC = -20372.21238590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75928544 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04758917 eigenvalues EBANDS = -2253.62463982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.02131589 eV energy without entropy = 297.97372672 energy(sigma->0) = 298.00545284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521278E+03 (-0.6485513E+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 = 14854.20151481 -Hartree energ DENC = -20372.21238590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75928544 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01941619 eigenvalues EBANDS = -2905.72423488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.10645214 eV energy without entropy = -354.12586833 energy(sigma->0) = -354.11292421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7915250E+02 (-0.7881170E+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 = 14854.20151481 -Hartree energ DENC = -20372.21238590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75928544 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03034076 eigenvalues EBANDS = -2984.88766435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25895704 eV energy without entropy = -433.28929780 energy(sigma->0) = -433.26907063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1844790E+01 (-0.1842535E+01) number of electron 184.0000008 magnetization augmentation part 8.2941322 magnetization Broyden mixing: rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01 rms(prec ) = 0.44265E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -20372.21238590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75928544 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03053459 eigenvalues EBANDS = -2986.73264784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10374671 eV energy without entropy = -435.13428130 energy(sigma->0) = -435.11392490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4604140E+02 (-0.1504848E+02) number of electron 184.0000004 magnetization augmentation part 6.3970082 magnetization Broyden mixing: rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01 rms(prec ) = 0.21221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -20798.97317105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11175567 PAW double counting = 10128.81400832 -9983.32951612 entropy T*S EENTRO = 0.04229131 eigenvalues EBANDS = -2534.17093425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06234571 eV energy without entropy = -389.10463702 energy(sigma->0) = -389.07644281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3495159E+01 (-0.1251804E+01) number of electron 184.0000004 magnetization augmentation part 6.1010172 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01 rms(prec ) = 0.10671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.2882 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -20938.93293337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31683378 PAW double counting = 15037.89774969 -14893.13315509 entropy T*S EENTRO = 0.04318727 eigenvalues EBANDS = -2398.20208906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56718637 eV energy without entropy = -385.61037364 energy(sigma->0) = -385.58158213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1436042E+01 (-0.2439909E+00) number of electron 184.0000004 magnetization augmentation part 6.1989799 magnetization Broyden mixing: rms(total) = 0.42994E+00 rms(broyden)= 0.42988E+00 rms(prec ) = 0.44842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.2684 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21009.26289122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28904262 PAW double counting = 17261.75898707 -17117.20377802 entropy T*S EENTRO = 0.02750523 eigenvalues EBANDS = -2330.18323032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13114424 eV energy without entropy = -384.15864947 energy(sigma->0) = -384.14031265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5586288E+00 (-0.7554443E-01) number of electron 184.0000003 magnetization augmentation part 6.1685862 magnetization Broyden mixing: rms(total) = 0.11896E+00 rms(broyden)= 0.11875E+00 rms(prec ) = 0.13992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 2.2909 1.1293 0.9731 0.9731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21089.95811177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48036806 PAW double counting = 18937.87449944 -18793.62425551 entropy T*S EENTRO = 0.03221637 eigenvalues EBANDS = -2252.82045247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57251547 eV energy without entropy = -383.60473184 energy(sigma->0) = -383.58325426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4838922E-01 (-0.5210862E-01) number of electron 184.0000004 magnetization augmentation part 6.1599472 magnetization Broyden mixing: rms(total) = 0.79324E-01 rms(broyden)= 0.79159E-01 rms(prec ) = 0.95223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 2.2619 1.3413 1.0176 1.0176 0.6237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21107.06861428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97142056 PAW double counting = 19006.77572038 -18862.48982109 entropy T*S EENTRO = 0.02561933 eigenvalues EBANDS = -2236.18167155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52412624 eV energy without entropy = -383.54974557 energy(sigma->0) = -383.53266602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2636384E-01 (-0.3165207E-02) number of electron 184.0000004 magnetization augmentation part 6.1561367 magnetization Broyden mixing: rms(total) = 0.65672E-01 rms(broyden)= 0.65629E-01 rms(prec ) = 0.80135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 2.1513 1.7309 1.0485 1.0485 0.8731 0.8731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21119.45617766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23334613 PAW double counting = 19011.36906147 -18867.03607150 entropy T*S EENTRO = 0.03592037 eigenvalues EBANDS = -2224.08706163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49776240 eV energy without entropy = -383.53368278 energy(sigma->0) = -383.50973586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2226389E-01 (-0.1250500E-01) number of electron 184.0000003 magnetization augmentation part 6.1545798 magnetization Broyden mixing: rms(total) = 0.78034E-01 rms(broyden)= 0.77795E-01 rms(prec ) = 0.89074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1934 2.2108 1.5948 1.2304 1.2304 0.9497 0.7487 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21136.90736744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55889517 PAW double counting = 18996.84831765 -18852.45889639 entropy T*S EENTRO = 0.04104926 eigenvalues EBANDS = -2207.00071717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47549852 eV energy without entropy = -383.51654778 energy(sigma->0) = -383.48918160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5003516E-02 (-0.1112264E-01) number of electron 184.0000003 magnetization augmentation part 6.1525513 magnetization Broyden mixing: rms(total) = 0.76153E-01 rms(broyden)= 0.75896E-01 rms(prec ) = 0.87379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 2.4519 2.4519 1.1361 1.1361 0.9489 0.6054 0.6054 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21142.63476409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66996683 PAW double counting = 19001.74873706 -18857.34755834 entropy T*S EENTRO = 0.03914949 eigenvalues EBANDS = -2201.38924635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47049500 eV energy without entropy = -383.50964449 energy(sigma->0) = -383.48354483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.7698878E-02 (-0.1259315E-01) number of electron 184.0000004 magnetization augmentation part 6.1537540 magnetization Broyden mixing: rms(total) = 0.32234E-01 rms(broyden)= 0.31800E-01 rms(prec ) = 0.40925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 2.6091 2.6091 1.0935 1.0935 0.9325 0.9325 0.6283 0.6283 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21154.78918837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86501599 PAW double counting = 18979.45818384 -18835.01376248 entropy T*S EENTRO = 0.04071107 eigenvalues EBANDS = -2189.46697658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46279612 eV energy without entropy = -383.50350719 energy(sigma->0) = -383.47636648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2811341E-02 (-0.8153735E-03) number of electron 184.0000004 magnetization augmentation part 6.1518741 magnetization Broyden mixing: rms(total) = 0.32709E-01 rms(broyden)= 0.32686E-01 rms(prec ) = 0.39886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 3.2413 2.5782 1.2121 1.2121 1.0382 1.0382 0.9330 0.6034 0.6034 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21161.94396373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97379725 PAW double counting = 18972.07212585 -18827.61931921 entropy T*S EENTRO = 0.04030554 eigenvalues EBANDS = -2182.43177358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46560746 eV energy without entropy = -383.50591300 energy(sigma->0) = -383.47904264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9916584E-02 (-0.2417843E-02) number of electron 184.0000004 magnetization augmentation part 6.1496014 magnetization Broyden mixing: rms(total) = 0.23345E-01 rms(broyden)= 0.23224E-01 rms(prec ) = 0.27979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 3.4446 2.5582 1.4460 1.4460 1.0330 1.0330 0.6815 0.6815 0.7124 0.6439 0.2960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21173.48522316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10759319 PAW double counting = 18948.44101672 -18803.97611576 entropy T*S EENTRO = 0.04080024 eigenvalues EBANDS = -2171.04681569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47552405 eV energy without entropy = -383.51632429 energy(sigma->0) = -383.48912413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8681809E-02 (-0.4256628E-03) number of electron 184.0000004 magnetization augmentation part 6.1487773 magnetization Broyden mixing: rms(total) = 0.14638E-01 rms(broyden)= 0.14524E-01 rms(prec ) = 0.17673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 3.6018 2.4976 1.4132 1.4132 0.9917 0.9917 0.9994 0.6943 0.6943 0.6230 0.6230 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21178.05510779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14004160 PAW double counting = 18942.19508282 -18797.73010595 entropy T*S EENTRO = 0.03902379 eigenvalues EBANDS = -2166.51636074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48420586 eV energy without entropy = -383.52322964 energy(sigma->0) = -383.49721378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6283570E-02 (-0.1116848E-03) number of electron 184.0000004 magnetization augmentation part 6.1494057 magnetization Broyden mixing: rms(total) = 0.10966E-01 rms(broyden)= 0.10962E-01 rms(prec ) = 0.13712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 4.1490 2.4520 1.9113 1.2379 1.2379 1.0896 1.0896 1.0051 0.6688 0.6688 0.7166 0.6220 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21180.69359460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15449004 PAW double counting = 18942.56797384 -18798.10072399 entropy T*S EENTRO = 0.03907738 eigenvalues EBANDS = -2163.90093250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49048943 eV energy without entropy = -383.52956681 energy(sigma->0) = -383.50351522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1096527E-01 (-0.1680320E-03) number of electron 184.0000004 magnetization augmentation part 6.1493942 magnetization Broyden mixing: rms(total) = 0.69481E-02 rms(broyden)= 0.69442E-02 rms(prec ) = 0.86735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 5.1513 2.3775 2.3775 1.6783 1.1507 1.1157 1.1157 0.9107 0.9107 0.6711 0.6711 0.6470 0.6470 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21185.90150190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18215012 PAW double counting = 18940.48645096 -18796.01706452 entropy T*S EENTRO = 0.03907996 eigenvalues EBANDS = -2158.73378973 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50145469 eV energy without entropy = -383.54053466 energy(sigma->0) = -383.51448135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6612189E-02 (-0.6242676E-04) number of electron 184.0000004 magnetization augmentation part 6.1494987 magnetization Broyden mixing: rms(total) = 0.52929E-02 rms(broyden)= 0.52548E-02 rms(prec ) = 0.61695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 5.7066 2.4932 2.4932 1.4735 1.1689 1.1689 1.1007 1.1007 1.0132 1.0132 0.6639 0.6639 0.6214 0.6214 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21188.44979465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18915122 PAW double counting = 18938.83143692 -18794.36055065 entropy T*S EENTRO = 0.03957434 eigenvalues EBANDS = -2156.20110448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50806688 eV energy without entropy = -383.54764122 energy(sigma->0) = -383.52125833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4410496E-02 (-0.4644282E-04) number of electron 184.0000004 magnetization augmentation part 6.1490534 magnetization Broyden mixing: rms(total) = 0.63958E-02 rms(broyden)= 0.63723E-02 rms(prec ) = 0.73742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 6.3495 3.0312 2.4333 1.5953 1.5953 1.0299 1.0299 1.1242 1.0844 1.0844 0.6757 0.6757 0.7295 0.7295 0.5806 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21189.47546756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18795163 PAW double counting = 18938.15124067 -18793.68072155 entropy T*S EENTRO = 0.03903737 eigenvalues EBANDS = -2155.17773835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51247738 eV energy without entropy = -383.55151475 energy(sigma->0) = -383.52548984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4525848E-02 (-0.2775323E-04) number of electron 184.0000004 magnetization augmentation part 6.1488940 magnetization Broyden mixing: rms(total) = 0.29376E-02 rms(broyden)= 0.29197E-02 rms(prec ) = 0.32859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 6.9077 3.2120 2.3973 1.8596 1.8596 1.0596 1.0596 1.0970 1.0511 1.0511 0.6704 0.6704 0.7951 0.7951 0.2956 0.6272 0.6089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.18147325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18336359 PAW double counting = 18941.22851397 -18796.75839077 entropy T*S EENTRO = 0.03934726 eigenvalues EBANDS = -2154.47158444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51700323 eV energy without entropy = -383.55635049 energy(sigma->0) = -383.53011898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1689372E-02 (-0.1004307E-04) number of electron 184.0000004 magnetization augmentation part 6.1488119 magnetization Broyden mixing: rms(total) = 0.16805E-02 rms(broyden)= 0.16781E-02 rms(prec ) = 0.19885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5604 7.2839 3.5722 2.3500 1.7243 1.7243 1.1810 1.1810 1.3439 1.0580 1.0580 0.9921 0.9921 0.6713 0.6713 0.7015 0.7015 0.5847 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.43520115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18107635 PAW double counting = 18942.06922966 -18797.59888138 entropy T*S EENTRO = 0.03932560 eigenvalues EBANDS = -2154.21746209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51869260 eV energy without entropy = -383.55801820 energy(sigma->0) = -383.53180113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1926560E-02 (-0.1210840E-04) number of electron 184.0000004 magnetization augmentation part 6.1491034 magnetization Broyden mixing: rms(total) = 0.20388E-02 rms(broyden)= 0.20287E-02 rms(prec ) = 0.23349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 7.8463 3.9035 2.3370 2.3370 1.5732 1.5732 1.1765 1.1765 1.0817 1.0817 0.9458 0.9458 1.0282 0.6704 0.6704 0.2956 0.6792 0.6792 0.5800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.49177954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17499541 PAW double counting = 18943.66850370 -18799.19750167 entropy T*S EENTRO = 0.03951235 eigenvalues EBANDS = -2154.15756982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52061916 eV energy without entropy = -383.56013151 energy(sigma->0) = -383.53378994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8428914E-03 (-0.4184651E-05) number of electron 184.0000004 magnetization augmentation part 6.1490658 magnetization Broyden mixing: rms(total) = 0.11020E-02 rms(broyden)= 0.11001E-02 rms(prec ) = 0.12461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 7.9607 4.1544 2.4694 2.4694 1.6607 1.6607 1.1958 1.1958 1.1150 1.1150 0.9570 0.9570 0.9377 0.9377 0.6711 0.6711 0.2956 0.6881 0.6881 0.5816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.55626950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17370096 PAW double counting = 18943.83271173 -18799.36156374 entropy T*S EENTRO = 0.03945078 eigenvalues EBANDS = -2154.09271269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52146205 eV energy without entropy = -383.56091283 energy(sigma->0) = -383.53461231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3705988E-03 (-0.1155909E-05) number of electron 184.0000004 magnetization augmentation part 6.1490178 magnetization Broyden mixing: rms(total) = 0.51281E-03 rms(broyden)= 0.51055E-03 rms(prec ) = 0.60257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6961 8.3752 4.8083 2.6682 2.6682 1.9678 1.9678 1.2195 1.2195 1.1256 1.1256 1.0043 1.0043 1.0645 0.9123 0.9123 0.6709 0.6709 0.2956 0.6782 0.6782 0.5809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.56551967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17299545 PAW double counting = 18943.54381258 -18799.07266883 entropy T*S EENTRO = 0.03941336 eigenvalues EBANDS = -2154.08308595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52183265 eV energy without entropy = -383.56124601 energy(sigma->0) = -383.53497044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3344603E-03 (-0.2215394E-05) number of electron 184.0000004 magnetization augmentation part 6.1489452 magnetization Broyden mixing: rms(total) = 0.42173E-03 rms(broyden)= 0.41947E-03 rms(prec ) = 0.46158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6672 8.4109 5.0486 2.6788 2.6788 1.8686 1.8686 1.2308 1.2308 1.2167 0.9974 0.9974 1.0625 1.0625 0.9408 0.9408 0.2956 0.6708 0.6708 0.8494 0.6878 0.6878 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.58448630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17297672 PAW double counting = 18943.16131405 -18798.69026195 entropy T*S EENTRO = 0.03938492 eigenvalues EBANDS = -2154.06431496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52216711 eV energy without entropy = -383.56155203 energy(sigma->0) = -383.53529542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4268756E-04 (-0.1544013E-06) number of electron 184.0000004 magnetization augmentation part 6.1489444 magnetization Broyden mixing: rms(total) = 0.31602E-03 rms(broyden)= 0.31585E-03 rms(prec ) = 0.35711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6792 8.5492 5.2035 2.7190 2.7190 1.5958 1.5958 1.4849 1.4849 1.3606 1.1948 1.1948 1.1022 1.1022 1.0062 1.0062 0.2956 0.6709 0.6709 0.8630 0.8630 0.6787 0.6787 0.5810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.58497172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17304258 PAW double counting = 18943.27860875 -18798.80759092 entropy T*S EENTRO = 0.03938857 eigenvalues EBANDS = -2154.06390747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52220980 eV energy without entropy = -383.56159837 energy(sigma->0) = -383.53533932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.7260509E-04 (-0.5606465E-06) number of electron 184.0000004 magnetization augmentation part 6.1489888 magnetization Broyden mixing: rms(total) = 0.40088E-03 rms(broyden)= 0.40059E-03 rms(prec ) = 0.42749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6660 8.6658 5.4589 2.9536 2.5040 1.8055 1.8055 1.1288 1.1288 1.3887 1.3887 1.1253 1.1253 1.1435 0.9735 0.9735 0.9698 0.9698 0.2956 0.6709 0.6709 0.8893 0.6830 0.6830 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.58533657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17292482 PAW double counting = 18943.10286324 -18798.63186585 entropy T*S EENTRO = 0.03939564 eigenvalues EBANDS = -2154.06348409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52228240 eV energy without entropy = -383.56167804 energy(sigma->0) = -383.53541428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3020820E-04 (-0.1429174E-06) number of electron 184.0000004 magnetization augmentation part 6.1489719 magnetization Broyden mixing: rms(total) = 0.19778E-03 rms(broyden)= 0.19756E-03 rms(prec ) = 0.22190E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6750 8.7290 5.5506 2.9922 2.4675 1.8707 1.8707 1.7815 1.5549 1.1761 1.1761 1.1648 1.1648 1.0580 1.0580 0.9553 0.9553 0.2956 0.6709 0.6709 1.0128 0.8770 0.8770 0.6817 0.6817 0.5811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.59145512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17316063 PAW double counting = 18942.99145502 -18798.52053509 entropy T*S EENTRO = 0.03938640 eigenvalues EBANDS = -2154.05754487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52231261 eV energy without entropy = -383.56169901 energy(sigma->0) = -383.53544141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.3318130E-04 (-0.3049470E-06) number of electron 184.0000004 magnetization augmentation part 6.1489379 magnetization Broyden mixing: rms(total) = 0.18914E-03 rms(broyden)= 0.18877E-03 rms(prec ) = 0.20194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6999 8.8356 5.8042 3.5753 2.5317 2.5317 1.8759 1.8759 1.0329 1.0329 1.1785 1.1785 1.3604 0.2956 1.0016 1.0016 1.0614 1.0614 0.6709 0.6709 0.9551 0.9551 0.9202 0.8463 0.6815 0.6815 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.59278338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17320486 PAW double counting = 18942.87889151 -18798.40800137 entropy T*S EENTRO = 0.03938748 eigenvalues EBANDS = -2154.05626530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52234579 eV energy without entropy = -383.56173327 energy(sigma->0) = -383.53547495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2217149E-04 (-0.7578731E-07) number of electron 184.0000004 magnetization augmentation part 6.1489426 magnetization Broyden mixing: rms(total) = 0.14043E-03 rms(broyden)= 0.14036E-03 rms(prec ) = 0.14830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7264 8.9278 6.1212 4.0545 2.5920 2.5920 1.7856 1.7856 1.0345 1.0345 1.2032 1.2032 1.3881 1.3881 0.2956 1.1111 1.1111 0.9830 0.9830 1.1023 0.6709 0.6709 0.8933 0.8933 0.8433 0.6817 0.6817 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.59297134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17316751 PAW double counting = 18942.81259974 -18798.34167367 entropy T*S EENTRO = 0.03938684 eigenvalues EBANDS = -2154.05609745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52236796 eV energy without entropy = -383.56175480 energy(sigma->0) = -383.53549691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9322193E-05 (-0.8698350E-07) number of electron 184.0000004 magnetization augmentation part 6.1489426 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14854.20151481 -Hartree energ DENC = -21190.59025147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17310007 PAW double counting = 18942.87298494 -18798.40201941 entropy T*S EENTRO = 0.03938823 eigenvalues EBANDS = -2154.05880005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52237729 eV energy without entropy = -383.56176551 energy(sigma->0) = -383.53550670 -------------------------------------------------------------------------------------------------------- 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 -57.6021 2 -57.5225 3 -57.9073 4 -57.7095 5 -57.6136 6 -58.0378 7 -93.1682 8 -93.4644 9 -93.2865 10 -93.0008 11 -92.9534 12 -93.2453 13 -93.6050 14 -93.2927 15 -93.0251 16 -93.1817 17 -79.4717 18 -79.9116 19 -80.4008 20 -80.1554 21 -79.5666 22 -79.9328 23 -80.5202 24 -80.2940 25 -72.1651 26 -72.3454 27 -72.4900 28 -72.1538 29 -72.6533 30 -72.3875 31 -41.7087 32 -41.6290 33 -43.5295 34 -41.3351 35 -41.2805 36 -41.3656 37 -41.7140 38 -41.7579 39 -41.6897 40 -44.7517 41 -44.5795 42 -40.0445 43 -39.9453 44 -40.0045 45 -39.9990 46 -39.9092 47 -39.9885 48 -43.0562 49 -43.0712 50 -43.1863 51 -43.1996 52 -41.8384 53 -41.7409 54 -43.6411 55 -41.4643 56 -41.4091 57 -41.4730 58 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-6.0264 2.00001 89 -5.8292 2.00285 90 -5.5656 2.06812 91 -5.5229 2.02981 92 -5.4730 1.89920 93 -0.9430 -0.00000 94 -0.7244 -0.00000 95 -0.5546 -0.00000 96 -0.4655 -0.00000 97 -0.2902 -0.00000 98 -0.2793 -0.00000 99 -0.1167 -0.00000 100 -0.0427 -0.00000 101 0.0359 0.00000 102 0.1908 0.00000 103 0.2147 0.00000 104 0.2407 0.00000 105 0.2907 0.00000 106 0.3486 0.00000 107 0.4084 0.00000 108 0.4267 0.00000 109 0.4744 0.00000 110 0.4871 0.00000 111 0.5294 0.00000 112 0.5771 0.00000 113 0.6100 0.00000 114 0.6615 0.00000 115 0.7092 0.00000 116 0.7128 0.00000 117 0.7441 0.00000 118 0.7723 0.00000 119 0.8180 0.00000 120 0.8361 0.00000 121 0.8505 0.00000 122 0.8832 0.00000 123 0.9150 0.00000 124 0.9255 0.00000 125 0.9953 0.00000 126 1.0141 0.00000 127 1.0587 0.00000 128 1.0686 0.00000 129 1.0914 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004 13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002 -0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440 -0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010 0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004 0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652 total augmentation occupancy for first ion, spin component: 1 7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018 -3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010 0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006 -0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002 -0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128 0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3061.10328 5547.76240 6245.32346 1028.81466 1064.26408 -903.09832 Hartree 5137.09990 7572.59442 8480.88813 801.30443 900.43798 -861.06775 E(xc) -724.08568 -723.60448 -724.11632 0.69554 0.40434 0.00920 Local -10178.94356-15082.70847-16730.84119 -1787.51810 -1951.57734 1776.69677 n-local -63.44665 -63.63579 -66.42933 0.31967 0.49931 1.14075 augment 10.06565 9.30676 11.92276 -2.14309 -0.59397 -0.50013 Kinetic 2734.37380 2716.69174 2759.03416 -41.60133 -13.25954 -13.03333 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0705164 -10.8306754 -11.4555834 -0.1282133 0.1748598 0.1471860 in kB -1.9707700 -1.9280736 -2.0393196 -0.0228245 0.0311285 0.0262020 external PRESSURE = -1.9793877 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.896E+02 -.165E+02 0.116E+03 -.883E+02 0.163E+02 -.113E+03 -.135E+01 0.194E+00 -.338E+01 -.785E-04 -.885E-04 0.940E-04 -.253E+02 0.126E+03 -.784E+02 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-.438E-04 0.195E+02 0.333E+02 0.658E+02 -.231E+02 -.387E+02 -.691E+02 0.355E+01 0.540E+01 0.324E+01 -.224E-04 0.304E-04 -.180E-04 -.894E+02 -.247E+02 0.533E+02 0.961E+02 0.253E+02 -.559E+02 -.671E+01 -.593E+00 0.263E+01 -.614E-04 0.547E-06 -.135E-04 -.782E+02 0.417E+02 -.378E+02 0.827E+02 -.468E+02 0.398E+02 -.448E+01 0.520E+01 -.198E+01 0.179E-03 -.232E-03 0.584E-04 -.672E+02 -.726E+02 0.137E+02 0.707E+02 0.780E+02 -.165E+02 -.355E+01 -.553E+01 0.277E+01 0.138E-03 0.213E-03 -.136E-03 ----------------------------------------------------------------------------------------------- -.429E+02 0.218E+02 0.926E+02 0.227E-12 0.341E-12 -.924E-13 0.429E+02 -.218E+02 -.926E+02 -.217E-02 -.313E-02 -.150E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64402 10.90843 6.33682 0.001953 0.007071 -0.003079 11.02199 8.72910 8.53333 0.003050 -0.004578 0.002163 13.77000 10.60402 6.17836 -0.014085 0.016373 0.005814 17.61547 6.74549 4.64143 0.006091 -0.000809 -0.000021 15.69780 7.58449 6.94684 -0.000485 -0.015710 -0.010391 15.30983 4.75117 4.01892 -0.000532 0.002558 0.002565 10.07180 10.24759 8.00201 0.002802 0.004106 0.007761 12.29890 11.75400 6.27315 -0.009163 0.008779 0.003612 6.91447 9.91991 8.34218 0.019357 -0.016327 -0.005332 5.24499 8.25985 10.19180 0.001788 0.002919 -0.001191 6.79350 6.94551 7.85412 -0.006792 0.000620 -0.001294 17.47353 7.41390 6.39683 0.001341 -0.008976 0.004076 17.13646 4.96399 4.37324 0.000498 -0.002834 -0.002828 19.46241 9.81251 6.90137 0.014252 0.003431 0.018398 19.19043 11.98807 8.96292 0.034522 0.027543 0.034563 18.27985 12.50800 6.12119 -0.007842 -0.007042 0.059887 10.17099 11.45291 9.13112 -0.003748 -0.009806 -0.000939 8.48551 9.80712 7.88278 -0.021135 -0.003585 0.002254 12.34924 12.63926 7.70086 -0.004503 0.006251 0.000008 12.30978 12.77196 4.95656 -0.014719 0.021622 0.001473 18.33313 6.43415 7.41702 0.023160 -0.013767 -0.003013 18.15068 8.91656 6.47111 -0.006157 -0.002715 -0.003794 17.59475 4.19026 5.78676 0.002016 -0.000216 0.000365 18.02731 4.22496 3.17431 0.000237 0.005898 -0.005873 6.32580 8.34577 8.81379 -0.001238 0.006495 -0.002314 6.83047 7.19192 6.14981 -0.003872 -0.005977 -0.002981 3.81921 9.22589 10.08466 -0.001713 -0.001460 0.001357 18.99692 11.43407 7.30760 -0.028359 0.006073 -0.079162 18.61357 12.12223 4.47502 -0.030506 0.012827 0.061195 20.77456 12.38466 9.50847 0.080628 0.017271 0.008739 10.63079 10.10004 5.58612 0.002843 -0.000921 -0.001917 9.89586 11.65119 6.00647 -0.009382 -0.001660 -0.000370 10.88365 12.09648 8.93519 0.003211 0.001026 -0.002556 10.92205 7.90900 7.80610 -0.000456 -0.003207 0.000079 10.64181 8.36775 9.50088 0.000902 0.000546 -0.000227 12.09340 8.94864 8.65749 -0.000876 -0.000160 -0.000596 14.72501 11.15338 6.16864 0.001778 0.018605 -0.002053 13.72760 9.98990 5.26564 -0.012211 0.006119 -0.011812 13.79738 9.92223 7.04017 -0.021894 0.017733 0.006564 13.10643 13.22620 7.85405 -0.001600 0.005824 -0.000001 13.16096 12.94540 4.52576 0.002522 0.005099 -0.001546 6.74218 10.83371 9.51175 0.001002 0.001635 -0.000354 6.15016 10.45209 7.17642 0.000004 0.001440 -0.004898 4.85888 6.82582 10.31405 0.002371 -0.002398 0.004438 5.93641 8.74709 11.42011 0.001524 0.003567 -0.001098 8.17136 6.51252 8.22788 0.001862 -0.002919 -0.001940 5.79947 5.87773 8.15918 -0.001356 -0.001854 0.000507 7.62314 7.67350 5.73164 -0.001889 -0.001029 0.001092 5.97609 7.40728 5.64060 0.001344 0.000274 0.001788 3.81410 10.17814 10.44023 0.001837 -0.000054 -0.002009 3.13954 9.10730 9.33747 0.004007 -0.000007 0.004456 17.03254 7.38040 3.95215 0.001616 0.002846 0.002048 18.67522 6.84789 4.34758 0.003579 0.000444 -0.004192 18.28446 5.49158 7.15426 0.007426 -0.001050 0.003587 15.12680 8.24209 6.27667 0.017811 -0.023456 -0.010081 15.65815 8.01827 7.95754 0.004960 -0.009402 0.007519 15.19139 6.60811 6.98207 0.014340 -0.019006 0.008435 15.03019 3.68891 3.94916 0.005857 -0.003129 0.003303 15.03183 5.23401 3.06830 -0.002185 -0.000522 0.002971 14.69696 5.20860 4.81013 -0.000385 -0.001827 0.004921 17.67615 3.22341 5.75289 0.006799 0.004496 -0.003522 17.63152 4.14331 2.29333 -0.000058 0.003322 0.002892 20.12327 9.23808 8.11117 -0.001240 -0.000612 -0.004953 20.41404 9.80555 5.75137 -0.005023 0.000965 -0.001901 18.36649 13.23002 9.06202 -0.008454 0.002553 -0.011780 18.70119 10.92853 9.88809 -0.008853 -0.014829 -0.002527 16.78720 12.49215 6.23646 0.007094 0.005668 -0.006637 18.78964 13.88502 6.39272 -0.002677 -0.010144 -0.015128 18.12221 11.35405 4.02712 -0.041453 -0.041832 -0.038006 19.56047 12.19347 4.11379 0.073123 0.004857 -0.029246 21.41680 11.63958 9.77516 -0.047053 0.052447 -0.020587 21.28481 13.16634 9.09908 -0.037612 -0.055479 0.033323 ----------------------------------------------------------------------------------- total drift: -0.009976 -0.033874 0.025121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5223772860 eV energy without entropy= -383.5617655133 energy(sigma->0) = -383.53550670 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.506 0.017 2.195 4 0.672 1.492 0.013 2.177 5 0.673 1.507 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.960 8 0.672 0.960 0.317 1.950 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.667 0.960 0.335 1.962 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.982 0.238 1.899 16 0.679 0.978 0.238 1.895 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.237 0.014 3.214 30 0.963 2.235 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 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 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 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 0.149 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 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508445. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7967. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 314.258 User time (sec): 309.562 System time (sec): 4.695 Elapsed time (sec): 314.340 Maximum memory used (kb): 2942996. Average memory used (kb): N/A Minor page faults: 255247 Major page faults: 0 Voluntary context switches: 3774