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 12:00:41 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 0.226 0.524 0.346- 31 1.10 32 1.10 8 1.84 7 1.85 2 0.280 0.394 0.300- 34 1.10 36 1.10 35 1.10 7 1.85 3 0.150 0.453 0.248- 37 1.10 38 1.10 39 1.10 8 1.87 4 0.658 0.656 0.468- 53 1.08 52 1.11 13 1.88 12 2.02 5 0.574 0.579 0.544- 55 0.90 57 0.91 56 0.91 12 1.90 6 0.586 0.774 0.465- 60 1.09 58 1.09 59 1.09 13 1.85 7 0.278 0.486 0.306- 17 1.65 18 1.67 1 1.85 2 1.85 8 0.180 0.534 0.266- 20 1.67 19 1.68 1 1.84 3 1.87 9 0.366 0.535 0.382- 43 1.37 18 1.64 25 1.74 10 0.444 0.468 0.327- 44 1.35 45 1.51 27 1.54 25 1.87 11 0.383 0.412 0.504- 46 1.45 47 1.50 26 1.75 25 1.86 12 0.615 0.579 0.447- 21 1.66 22 1.69 5 1.90 4 2.02 13 0.637 0.737 0.417- 24 1.58 23 1.66 6 1.85 4 1.88 14 0.628 0.421 0.415- 64 1.46 63 1.49 22 1.62 28 1.77 15 0.559 0.325 0.346- 65 1.48 66 1.50 30 1.73 28 1.76 16 0.556 0.369 0.542- 67 1.48 68 1.51 29 1.72 28 1.77 17 0.293 0.517 0.208- 33 0.97 7 1.65 18 0.313 0.515 0.383- 9 1.64 7 1.67 19 0.205 0.561 0.173- 40 0.96 8 1.68 20 0.144 0.594 0.294- 41 0.96 8 1.67 21 0.585 0.595 0.357- 54 0.94 12 1.66 22 0.633 0.500 0.437- 14 1.62 12 1.69 23 0.631 0.719 0.310- 61 0.96 13 1.66 24 0.678 0.787 0.428- 62 0.97 13 1.58 25 0.394 0.460 0.400- 9 1.74 11 1.86 10 1.87 26 0.358 0.459 0.589- 49 1.02 48 1.02 11 1.75 27 0.434 0.538 0.291- 50 0.82 10 1.54 28 0.578 0.376 0.433- 15 1.76 14 1.77 16 1.77 29 0.592 0.385 0.627- 70 0.99 69 1.02 16 1.72 30 0.592 0.262 0.306- 72 1.01 71 1.02 15 1.73 31 0.216 0.496 0.406- 1 1.10 32 0.236 0.574 0.369- 1 1.10 33 0.270 0.541 0.176- 17 0.97 34 0.275 0.371 0.365- 2 1.10 35 0.312 0.376 0.273- 2 1.10 36 0.254 0.376 0.254- 2 1.10 37 0.123 0.459 0.198- 3 1.10 38 0.135 0.436 0.311- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.583 0.129- 19 0.96 41 0.117 0.580 0.322- 20 0.96 42 0.375 0.564 0.274- 43 0.374 0.587 0.439- 9 1.37 44 0.479 0.459 0.383- 10 1.35 45 0.444 0.410 0.264- 10 1.51 46 0.352 0.359 0.480- 11 1.45 47 0.426 0.387 0.540- 11 1.50 48 0.325 0.473 0.583- 26 1.02 49 0.376 0.486 0.634- 26 1.02 50 0.450 0.571 0.299- 27 0.82 51 0.382 0.600 0.303- 52 0.652 0.653 0.541- 4 1.11 53 0.693 0.647 0.463- 4 1.08 54 0.592 0.622 0.308- 21 0.94 55 0.582 0.606 0.588- 5 0.90 56 0.577 0.537 0.569- 5 0.91 57 0.547 0.589 0.521- 5 0.91 58 0.584 0.823 0.434- 6 1.09 59 0.586 0.782 0.537- 6 1.09 60 0.555 0.750 0.448- 6 1.09 61 0.633 0.755 0.269- 23 0.96 62 0.680 0.815 0.481- 24 0.97 63 0.635 0.416 0.317- 14 1.49 64 0.665 0.394 0.467- 14 1.46 65 0.518 0.292 0.378- 15 1.48 66 0.550 0.367 0.266- 15 1.50 67 0.520 0.418 0.558- 16 1.48 68 0.537 0.299 0.550- 16 1.51 69 0.596 0.434 0.645- 29 1.02 70 0.620 0.359 0.642- 29 0.99 71 0.617 0.272 0.261- 30 1.02 72 0.601 0.222 0.344- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.225547880 0.524331570 0.346359240 0.279978100 0.394102010 0.299590640 0.149700460 0.453227550 0.247697040 0.657801870 0.656140210 0.467717210 0.574330010 0.578694920 0.543691790 0.586073580 0.774027990 0.464725980 0.277933150 0.486442530 0.305626910 0.179900490 0.533796440 0.265668860 0.366205900 0.535155760 0.381532500 0.444037970 0.467995260 0.327262600 0.382572920 0.412379080 0.503829630 0.615396880 0.579467150 0.446924250 0.637286890 0.736742620 0.417371700 0.628317360 0.420524340 0.414899910 0.558942120 0.325296340 0.346194800 0.555708420 0.369099940 0.541794750 0.292888860 0.516538820 0.207602660 0.313188470 0.514608500 0.383406000 0.205388390 0.561094050 0.172960370 0.144244750 0.594109040 0.294135580 0.584849110 0.594573650 0.356550300 0.633129750 0.499543830 0.437337380 0.630515180 0.718802230 0.310132080 0.677674590 0.786956270 0.427964860 0.393981090 0.460204300 0.400345710 0.357903760 0.458699180 0.589305510 0.433879420 0.538157830 0.290596550 0.578187200 0.376390860 0.433276140 0.592427310 0.385023740 0.627245150 0.592405880 0.261733380 0.306267730 0.215616370 0.495882250 0.405819310 0.236085420 0.574283180 0.369300380 0.269746300 0.541034600 0.175785630 0.274920270 0.370848910 0.365001420 0.311909990 0.375790290 0.273063150 0.253828470 0.375996210 0.254448700 0.123138560 0.458913870 0.197642130 0.134511230 0.436260110 0.310686220 0.172342600 0.413239590 0.225055630 0.187110050 0.582955970 0.128828610 0.116961480 0.579886070 0.321883730 0.374810240 0.564300730 0.274084660 0.374448060 0.587119990 0.438674330 0.478961440 0.458848090 0.382932580 0.443599250 0.409789690 0.263566950 0.352125640 0.359080700 0.480453660 0.426010890 0.387474390 0.539973850 0.325453890 0.473107620 0.582583920 0.376033260 0.485682040 0.633844100 0.449552670 0.571177600 0.299220350 0.381811760 0.599639170 0.302820240 0.652318620 0.652783000 0.540577450 0.693082640 0.647003780 0.463398650 0.592481810 0.622033420 0.308047090 0.582468840 0.605866730 0.588337470 0.576714100 0.537329550 0.568998740 0.547027280 0.589479850 0.521207240 0.584245770 0.823406550 0.434294910 0.585617490 0.782030800 0.536761390 0.554750840 0.749574600 0.447881150 0.632510070 0.755368220 0.269135860 0.680249150 0.814842520 0.480598250 0.634756710 0.416036660 0.316613790 0.665262040 0.393688960 0.467107960 0.517549490 0.292300980 0.377759860 0.549572490 0.367013120 0.265617700 0.519570910 0.417553510 0.558467930 0.537164460 0.299380700 0.549880860 0.595519440 0.433844790 0.644859370 0.619600080 0.358881130 0.641826170 0.616620640 0.271888120 0.260693080 0.601219420 0.221825690 0.344059680 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) 0.22554788 0.52433157 0.34635924 0.27997810 0.39410201 0.29959064 0.14970046 0.45322755 0.24769704 0.65780187 0.65614021 0.46771721 0.57433001 0.57869492 0.54369179 0.58607358 0.77402799 0.46472598 0.27793315 0.48644253 0.30562691 0.17990049 0.53379644 0.26566886 0.36620590 0.53515576 0.38153250 0.44403797 0.46799526 0.32726260 0.38257292 0.41237908 0.50382963 0.61539688 0.57946715 0.44692425 0.63728689 0.73674262 0.41737170 0.62831736 0.42052434 0.41489991 0.55894212 0.32529634 0.34619480 0.55570842 0.36909994 0.54179475 0.29288886 0.51653882 0.20760266 0.31318847 0.51460850 0.38340600 0.20538839 0.56109405 0.17296037 0.14424475 0.59410904 0.29413558 0.58484911 0.59457365 0.35655030 0.63312975 0.49954383 0.43733738 0.63051518 0.71880223 0.31013208 0.67767459 0.78695627 0.42796486 0.39398109 0.46020430 0.40034571 0.35790376 0.45869918 0.58930551 0.43387942 0.53815783 0.29059655 0.57818720 0.37639086 0.43327614 0.59242731 0.38502374 0.62724515 0.59240588 0.26173338 0.30626773 0.21561637 0.49588225 0.40581931 0.23608542 0.57428318 0.36930038 0.26974630 0.54103460 0.17578563 0.27492027 0.37084891 0.36500142 0.31190999 0.37579029 0.27306315 0.25382847 0.37599621 0.25444870 0.12313856 0.45891387 0.19764213 0.13451123 0.43626011 0.31068622 0.17234260 0.41323959 0.22505563 0.18711005 0.58295597 0.12882861 0.11696148 0.57988607 0.32188373 0.37481024 0.56430073 0.27408466 0.37444806 0.58711999 0.43867433 0.47896144 0.45884809 0.38293258 0.44359925 0.40978969 0.26356695 0.35212564 0.35908070 0.48045366 0.42601089 0.38747439 0.53997385 0.32545389 0.47310762 0.58258392 0.37603326 0.48568204 0.63384410 0.44955267 0.57117760 0.29922035 0.38181176 0.59963917 0.30282024 0.65231862 0.65278300 0.54057745 0.69308264 0.64700378 0.46339865 0.59248181 0.62203342 0.30804709 0.58246884 0.60586673 0.58833747 0.57671410 0.53732955 0.56899874 0.54702728 0.58947985 0.52120724 0.58424577 0.82340655 0.43429491 0.58561749 0.78203080 0.53676139 0.55475084 0.74957460 0.44788115 0.63251007 0.75536822 0.26913586 0.68024915 0.81484252 0.48059825 0.63475671 0.41603666 0.31661379 0.66526204 0.39368896 0.46710796 0.51754949 0.29230098 0.37775986 0.54957249 0.36701312 0.26561770 0.51957091 0.41755351 0.55846793 0.53716446 0.29938070 0.54988086 0.59551944 0.43384479 0.64485937 0.61960008 0.35888113 0.64182617 0.61662064 0.27188812 0.26069308 0.60121942 0.22182569 0.34405968 position of ions in cartesian coordinates (Angst): 6.76643640 10.48663140 5.19538860 8.39934300 7.88204020 4.49385960 4.49101380 9.06455100 3.71545560 19.73405610 13.12280420 7.01575815 17.22990030 11.57389840 8.15537685 17.58220740 15.48055980 6.97088970 8.33799450 9.72885060 4.58440365 5.39701470 10.67592880 3.98503290 10.98617700 10.70311520 5.72298750 13.32113910 9.35990520 4.90893900 11.47718760 8.24758160 7.55744445 18.46190640 11.58934300 6.70386375 19.11860670 14.73485240 6.26057550 18.84952080 8.41048680 6.22349865 16.76826360 6.50592680 5.19292200 16.67125260 7.38199880 8.12692125 8.78666580 10.33077640 3.11403990 9.39565410 10.29217000 5.75109000 6.16165170 11.22188100 2.59440555 4.32734250 11.88218080 4.41203370 17.54547330 11.89147300 5.34825450 18.99389250 9.99087660 6.56006070 18.91545540 14.37604460 4.65198120 20.33023770 15.73912540 6.41947290 11.81943270 9.20408600 6.00518565 10.73711280 9.17398360 8.83958265 13.01638260 10.76315660 4.35894825 17.34561600 7.52781720 6.49914210 17.77281930 7.70047480 9.40867725 17.77217640 5.23466760 4.59401595 6.46849110 9.91764500 6.08728965 7.08256260 11.48566360 5.53950570 8.09238900 10.82069200 2.63678445 8.24760810 7.41697820 5.47502130 9.35729970 7.51580580 4.09594725 7.61485410 7.51992420 3.81673050 3.69415680 9.17827740 2.96463195 4.03533690 8.72520220 4.66029330 5.17027800 8.26479180 3.37583445 5.61330150 11.65911940 1.93242915 3.50884440 11.59772140 4.82825595 11.24430720 11.28601460 4.11126990 11.23344180 11.74239980 6.58011495 14.36884320 9.17696180 5.74398870 13.30797750 8.19579380 3.95350425 10.56376920 7.18161400 7.20680490 12.78032670 7.74948780 8.09960775 9.76361670 9.46215240 8.73875880 11.28099780 9.71364080 9.50766150 13.48658010 11.42355200 4.48830525 11.45435280 11.99278340 4.54230360 19.56955860 13.05566000 8.10866175 20.79247920 12.94007560 6.95097975 17.77445430 12.44066840 4.62070635 17.47406520 12.11733460 8.82506205 17.30142300 10.74659100 8.53498110 16.41081840 11.78959700 7.81810860 17.52737310 16.46813100 6.51442365 17.56852470 15.64061600 8.05142085 16.64252520 14.99149200 6.71821725 18.97530210 15.10736440 4.03703790 20.40747450 16.29685040 7.20897375 19.04270130 8.32073320 4.74920685 19.95786120 7.87377920 7.00661940 15.52648470 5.84601960 5.66639790 16.48717470 7.34026240 3.98426550 15.58712730 8.35107020 8.37701895 16.11493380 5.98761400 8.24821290 17.86558320 8.67689580 9.67289055 18.58800240 7.17762260 9.62739255 18.49861920 5.43776240 3.91039620 18.03658260 4.43651380 5.16089520 -------------------------------------------------------------------------------------------------------- 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 562996. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7964. 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 2379 Maximum index for augmentation-charges 1422 (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) : 0.1475734E+04 (-0.4438662E+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 = 15222.02145036 -Hartree energ DENC = -20697.17086452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54650747 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04465917 eigenvalues EBANDS = -1120.46877485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1475.73361148 eV energy without entropy = 1475.77827065 energy(sigma->0) = 1475.74849787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1231014E+04 (-0.1154673E+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 = 15222.02145036 -Hartree energ DENC = -20697.17086452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54650747 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02482556 eigenvalues EBANDS = -2351.55196634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 244.71990472 eV energy without entropy = 244.69507916 energy(sigma->0) = 244.71162953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6005438E+03 (-0.5965679E+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 = 15222.02145036 -Hartree energ DENC = -20697.17086452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54650747 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01222674 eigenvalues EBANDS = -2952.08315221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.82387998 eV energy without entropy = -355.83610671 energy(sigma->0) = -355.82795556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7396395E+02 (-0.7361744E+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 = 15222.02145036 -Hartree energ DENC = -20697.17086452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54650747 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02543591 eigenvalues EBANDS = -3026.06030707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.78782567 eV energy without entropy = -429.81326158 energy(sigma->0) = -429.79630430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1679380E+01 (-0.1675099E+01) number of electron 184.0000068 magnetization augmentation part 8.4765068 magnetization Broyden mixing: rms(total) = 0.44734E+01 rms(broyden)= 0.44709E+01 rms(prec ) = 0.46433E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -20697.17086452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.54650747 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02562109 eigenvalues EBANDS = -3027.73987205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.46720546 eV energy without entropy = -431.49282655 energy(sigma->0) = -431.47574583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5204833E+02 (-0.1613147E+02) number of electron 184.0000058 magnetization augmentation part 6.4959777 magnetization Broyden mixing: rms(total) = 0.22061E+01 rms(broyden)= 0.22053E+01 rms(prec ) = 0.22458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 1.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21144.40232149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.89289519 PAW double counting = 10286.55234458 -10141.31480295 entropy T*S EENTRO = 0.01266220 eigenvalues EBANDS = -2549.42280774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.41887425 eV energy without entropy = -379.43153646 energy(sigma->0) = -379.42309499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3920476E+01 (-0.1609173E+01) number of electron 184.0000055 magnetization augmentation part 6.1797764 magnetization Broyden mixing: rms(total) = 0.10945E+01 rms(broyden)= 0.10941E+01 rms(prec ) = 0.11204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 1.2587 1.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21293.12036500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.35125535 PAW double counting = 15533.12715549 -15388.68737657 entropy T*S EENTRO = 0.01295588 eigenvalues EBANDS = -2404.44517915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.49839803 eV energy without entropy = -375.51135392 energy(sigma->0) = -375.50271666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1542370E+01 (-0.2467840E+00) number of electron 184.0000056 magnetization augmentation part 6.2813894 magnetization Broyden mixing: rms(total) = 0.47589E+00 rms(broyden)= 0.47584E+00 rms(prec ) = 0.49564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 2.2579 1.0785 1.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21365.77269953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.11848332 PAW double counting = 17702.56685263 -17558.36269388 entropy T*S EENTRO = 0.01374648 eigenvalues EBANDS = -2333.78287264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.95602767 eV energy without entropy = -373.96977415 energy(sigma->0) = -373.96060983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6812406E+00 (-0.8106761E-01) number of electron 184.0000056 magnetization augmentation part 6.2407074 magnetization Broyden mixing: rms(total) = 0.10138E+00 rms(broyden)= 0.10131E+00 rms(prec ) = 0.12270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.2449 1.0105 1.0105 1.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21459.44307355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.68948184 PAW double counting = 19585.65532315 -19441.81225273 entropy T*S EENTRO = 0.01499164 eigenvalues EBANDS = -2243.64241334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.27478705 eV energy without entropy = -373.28977869 energy(sigma->0) = -373.27978426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6144449E-01 (-0.1242107E-01) number of electron 184.0000056 magnetization augmentation part 6.2348477 magnetization Broyden mixing: rms(total) = 0.76575E-01 rms(broyden)= 0.76553E-01 rms(prec ) = 0.94252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.1818 1.0887 1.0887 0.9105 1.5247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21481.15828696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.16669653 PAW double counting = 19620.73605231 -19476.82650332 entropy T*S EENTRO = 0.01524259 eigenvalues EBANDS = -2222.40969966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.21334255 eV energy without entropy = -373.22858515 energy(sigma->0) = -373.21842342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4224097E-01 (-0.2673564E-02) number of electron 184.0000056 magnetization augmentation part 6.2368636 magnetization Broyden mixing: rms(total) = 0.41092E-01 rms(broyden)= 0.41084E-01 rms(prec ) = 0.59551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 2.3585 2.3585 1.0794 1.0794 0.9385 0.9385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21501.00819277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.49426740 PAW double counting = 19626.69645628 -19482.71417204 entropy T*S EENTRO = 0.01576826 eigenvalues EBANDS = -2202.91838467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.17110158 eV energy without entropy = -373.18686984 energy(sigma->0) = -373.17635767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3116652E-01 (-0.1900666E-02) number of electron 184.0000056 magnetization augmentation part 6.2330908 magnetization Broyden mixing: rms(total) = 0.24066E-01 rms(broyden)= 0.24061E-01 rms(prec ) = 0.38159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 2.9244 2.4867 0.9714 1.1466 1.1466 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21526.69681463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 469.93116381 PAW double counting = 19624.79218259 -19480.74988423 entropy T*S EENTRO = 0.01611951 eigenvalues EBANDS = -2177.69585808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.13993506 eV energy without entropy = -373.15605458 energy(sigma->0) = -373.14530824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4791691E-02 (-0.2212186E-02) number of electron 184.0000056 magnetization augmentation part 6.2288919 magnetization Broyden mixing: rms(total) = 0.16682E-01 rms(broyden)= 0.16672E-01 rms(prec ) = 0.25091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 3.0014 2.5354 1.2823 1.2823 1.0071 1.0071 0.8539 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21547.05523688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.20488134 PAW double counting = 19606.65246385 -19462.58305812 entropy T*S EENTRO = 0.01643551 eigenvalues EBANDS = -2157.63378502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.13514337 eV energy without entropy = -373.15157888 energy(sigma->0) = -373.14062188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1159712E-01 (-0.9882499E-03) number of electron 184.0000056 magnetization augmentation part 6.2297181 magnetization Broyden mixing: rms(total) = 0.13445E-01 rms(broyden)= 0.13434E-01 rms(prec ) = 0.18759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 3.3552 2.4584 1.4692 1.3269 1.3269 1.0775 1.0775 0.9285 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21557.33027680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.26010626 PAW double counting = 19576.42674651 -19432.35042406 entropy T*S EENTRO = 0.01681957 eigenvalues EBANDS = -2147.43286793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.14674049 eV energy without entropy = -373.16356006 energy(sigma->0) = -373.15234701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1071807E-01 (-0.3903323E-03) number of electron 184.0000056 magnetization augmentation part 6.2286148 magnetization Broyden mixing: rms(total) = 0.62395E-02 rms(broyden)= 0.62341E-02 rms(prec ) = 0.10087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7414 5.2393 2.6166 2.3269 1.0803 1.0803 1.1545 1.0486 1.0486 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21567.22647708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.34121544 PAW double counting = 19573.92132635 -19429.84213144 entropy T*S EENTRO = 0.01725704 eigenvalues EBANDS = -2137.63180482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.15745856 eV energy without entropy = -373.17471560 energy(sigma->0) = -373.16321091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7250445E-02 (-0.2222489E-03) number of electron 184.0000056 magnetization augmentation part 6.2287393 magnetization Broyden mixing: rms(total) = 0.55575E-02 rms(broyden)= 0.55552E-02 rms(prec ) = 0.70684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7724 5.7599 2.6778 2.3588 1.2623 1.2623 1.0348 1.0348 1.1870 1.0843 1.0145 0.8200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21574.85528585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.37744843 PAW double counting = 19562.79115191 -19418.70646704 entropy T*S EENTRO = 0.01757544 eigenvalues EBANDS = -2130.05228785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.16470901 eV energy without entropy = -373.18228445 energy(sigma->0) = -373.17056749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8925557E-02 (-0.2204843E-03) number of electron 184.0000056 magnetization augmentation part 6.2290397 magnetization Broyden mixing: rms(total) = 0.74352E-02 rms(broyden)= 0.74315E-02 rms(prec ) = 0.81603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6906 5.8812 2.7122 2.3685 1.2646 1.2646 1.0529 1.0529 1.1610 1.0275 1.0275 0.7375 0.7375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21577.00710049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.37786543 PAW double counting = 19567.03196468 -19422.94708304 entropy T*S EENTRO = 0.01761965 eigenvalues EBANDS = -2127.91005674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.17363456 eV energy without entropy = -373.19125421 energy(sigma->0) = -373.17950778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5152050E-02 (-0.3956733E-04) number of electron 184.0000056 magnetization augmentation part 6.2284845 magnetization Broyden mixing: rms(total) = 0.39742E-02 rms(broyden)= 0.39735E-02 rms(prec ) = 0.46589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8118 6.5342 3.1028 2.4734 2.2509 0.9954 0.9954 1.2205 1.2205 1.0124 1.0124 0.9273 0.9273 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21577.52741475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.37306536 PAW double counting = 19575.14387907 -19431.05994530 entropy T*S EENTRO = 0.01766916 eigenvalues EBANDS = -2127.38919610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.17878661 eV energy without entropy = -373.19645577 energy(sigma->0) = -373.18467633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7152614E-02 (-0.7873061E-04) number of electron 184.0000056 magnetization augmentation part 6.2285020 magnetization Broyden mixing: rms(total) = 0.18534E-02 rms(broyden)= 0.18509E-02 rms(prec ) = 0.22535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8437 7.3428 3.4805 2.3708 2.3708 0.9761 0.9761 1.2103 0.9560 0.9053 0.9053 1.1002 1.1002 1.0588 1.0588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21578.67667123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.36399849 PAW double counting = 19585.78250321 -19441.69759377 entropy T*S EENTRO = 0.01772839 eigenvalues EBANDS = -2126.23906027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.18593923 eV energy without entropy = -373.20366762 energy(sigma->0) = -373.19184869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1823144E-02 (-0.7336887E-05) number of electron 184.0000056 magnetization augmentation part 6.2283198 magnetization Broyden mixing: rms(total) = 0.13941E-02 rms(broyden)= 0.13937E-02 rms(prec ) = 0.16800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8519 7.6153 3.6687 2.3825 2.3825 0.9741 0.9741 1.4281 1.4281 1.1163 1.1163 1.0470 1.0470 0.8935 0.8526 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21578.95610864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.36144511 PAW double counting = 19585.50854504 -19441.42365631 entropy T*S EENTRO = 0.01771862 eigenvalues EBANDS = -2125.95886215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.18776237 eV energy without entropy = -373.20548099 energy(sigma->0) = -373.19366858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1500532E-02 (-0.6247254E-05) number of electron 184.0000056 magnetization augmentation part 6.2283841 magnetization Broyden mixing: rms(total) = 0.71221E-03 rms(broyden)= 0.71196E-03 rms(prec ) = 0.94443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9008 7.6625 4.6780 2.4767 2.4767 1.4876 1.4876 0.9747 0.9747 1.3438 1.0553 1.0553 1.0180 1.0180 0.8593 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.04595752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35737384 PAW double counting = 19584.50551033 -19440.42024811 entropy T*S EENTRO = 0.01769977 eigenvalues EBANDS = -2125.86679717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.18926290 eV energy without entropy = -373.20696267 energy(sigma->0) = -373.19516283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1054094E-02 (-0.4851579E-05) number of electron 184.0000056 magnetization augmentation part 6.2283320 magnetization Broyden mixing: rms(total) = 0.48810E-03 rms(broyden)= 0.48799E-03 rms(prec ) = 0.61564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9324 7.9410 5.0615 2.6101 2.6101 1.7823 1.7823 0.9710 0.9710 1.0909 1.0909 1.0401 1.0401 1.1056 1.1056 0.9259 0.8616 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.14769947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35641303 PAW double counting = 19585.05417204 -19440.96926908 entropy T*S EENTRO = 0.01768335 eigenvalues EBANDS = -2125.76477282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19031700 eV energy without entropy = -373.20800035 energy(sigma->0) = -373.19621145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4604499E-03 (-0.1321869E-05) number of electron 184.0000056 magnetization augmentation part 6.2283474 magnetization Broyden mixing: rms(total) = 0.24408E-03 rms(broyden)= 0.24401E-03 rms(prec ) = 0.33554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9703 8.2149 5.4926 2.7654 2.6076 2.2441 1.4321 1.4321 0.9728 0.9728 1.3060 1.0777 1.0777 1.0461 1.0461 1.1186 0.8849 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.21712971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35582799 PAW double counting = 19583.45450354 -19439.36949975 entropy T*S EENTRO = 0.01767456 eigenvalues EBANDS = -2125.69531004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19077745 eV energy without entropy = -373.20845200 energy(sigma->0) = -373.19666896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2082818E-03 (-0.6636929E-06) number of electron 184.0000056 magnetization augmentation part 6.2283937 magnetization Broyden mixing: rms(total) = 0.17877E-03 rms(broyden)= 0.17870E-03 rms(prec ) = 0.22880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0074 8.4525 5.7567 3.4092 2.4314 2.4314 1.9458 1.5383 0.9709 0.9709 1.1062 1.1062 1.1700 1.1700 1.0247 1.0247 0.9826 0.8929 0.8777 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.25280228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35571784 PAW double counting = 19583.04162934 -19438.95653912 entropy T*S EENTRO = 0.01767205 eigenvalues EBANDS = -2125.65981951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19098573 eV energy without entropy = -373.20865778 energy(sigma->0) = -373.19687641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1053590E-03 (-0.4239016E-06) number of electron 184.0000056 magnetization augmentation part 6.2283851 magnetization Broyden mixing: rms(total) = 0.13897E-03 rms(broyden)= 0.13893E-03 rms(prec ) = 0.16171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0030 8.6244 5.9660 3.7061 2.4921 2.3416 1.9676 0.9719 0.9719 1.2815 1.2815 1.3318 1.3318 1.0559 1.0559 1.0355 1.0355 0.9053 0.9053 0.8996 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.29180587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35621903 PAW double counting = 19583.00540246 -19438.92032656 entropy T*S EENTRO = 0.01767137 eigenvalues EBANDS = -2125.62140746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19109109 eV energy without entropy = -373.20876245 energy(sigma->0) = -373.19698154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2511018E-04 (-0.1448988E-06) number of electron 184.0000056 magnetization augmentation part 6.2283685 magnetization Broyden mixing: rms(total) = 0.71497E-04 rms(broyden)= 0.71463E-04 rms(prec ) = 0.92829E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0308 8.5724 6.3478 4.0466 2.4962 2.4962 1.9112 1.9112 0.9714 0.9714 1.5031 1.2278 1.2278 1.1527 1.1527 1.0378 1.0378 0.9710 0.9710 0.8799 0.8805 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.30395100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35637055 PAW double counting = 19583.05474729 -19438.96970639 entropy T*S EENTRO = 0.01767065 eigenvalues EBANDS = -2125.60940324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19111620 eV energy without entropy = -373.20878685 energy(sigma->0) = -373.19700641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2930347E-04 (-0.1566269E-06) number of electron 184.0000056 magnetization augmentation part 6.2283575 magnetization Broyden mixing: rms(total) = 0.11225E-03 rms(broyden)= 0.11220E-03 rms(prec ) = 0.12011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0054 8.7294 6.5557 4.1578 2.5636 2.5636 2.0011 1.8702 1.2514 1.2514 0.9721 0.9721 1.2158 1.2158 1.0653 1.0653 1.0110 1.0110 1.0633 0.9156 0.9156 0.8760 0.8760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.31039055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35648275 PAW double counting = 19583.27102368 -19439.18598065 entropy T*S EENTRO = 0.01767068 eigenvalues EBANDS = -2125.60310736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19114550 eV energy without entropy = -373.20881619 energy(sigma->0) = -373.19703573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3571045E-05 (-0.4414484E-07) number of electron 184.0000056 magnetization augmentation part 6.2283575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.02145036 -Hartree energ DENC = -21579.30994091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 470.35636353 PAW double counting = 19583.26972314 -19439.18466677 entropy T*S EENTRO = 0.01767127 eigenvalues EBANDS = -2125.60345529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.19114907 eV energy without entropy = -373.20882034 energy(sigma->0) = -373.19703950 -------------------------------------------------------------------------------------------------------- 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 -57.7329 2 -57.6236 3 -58.1175 4 -57.4548 5 -56.8291 6 -57.7685 7 -93.3412 8 -93.6459 9 -94.0175 10 -91.3351 11 -92.7459 12 -93.2962 13 -93.2622 14 -92.9110 15 -92.5534 16 -92.7024 17 -79.8041 18 -80.1458 19 -80.6222 20 -80.3938 21 -79.4029 22 -79.5818 23 -80.2152 24 -80.3730 25 -71.1858 26 -72.2783 27 -70.2857 28 -71.8173 29 -72.3007 30 -72.0903 31 -41.9989 32 -41.8568 33 -43.8884 34 -41.4400 35 -41.3262 36 -41.5258 37 -41.9030 38 -41.9566 39 -41.8814 40 -45.0055 41 -44.9283 42 -43.2166 43 -41.2406 44 -39.5151 45 -38.5957 46 -39.9221 47 -39.7747 48 -42.9571 49 -42.9945 50 -45.8161 51 -43.1851 52 -41.4472 53 -41.5410 54 -44.0697 55 -43.8291 56 -43.4785 57 -43.3575 58 -41.7831 59 -41.7242 60 -41.6170 61 -44.7496 62 -44.8468 63 -39.5962 64 -39.7813 65 -39.5739 66 -39.4099 67 -39.6583 68 -39.6048 69 -43.0383 70 -43.2787 71 -42.7852 72 -42.8586 E-fermi : -4.1327 XC(G=0): -1.0230 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2100 2.00000 2 -25.1566 2.00000 3 -24.6786 2.00000 4 -24.5441 2.00000 5 -24.5038 2.00000 6 -24.0094 2.00000 7 -23.9893 2.00000 8 -23.4524 2.00000 9 -20.5368 2.00000 10 -20.2598 2.00000 11 -20.2202 2.00000 12 -19.8082 2.00000 13 -19.3571 2.00000 14 -18.3372 2.00000 15 -17.7827 2.00000 16 -17.4863 2.00000 17 -17.0622 2.00000 18 -16.9369 2.00000 19 -16.5478 2.00000 20 -16.2623 2.00000 21 -14.3425 2.00000 22 -13.7288 2.00000 23 -13.7108 2.00000 24 -13.4640 2.00000 25 -12.9890 2.00000 26 -12.6657 2.00000 27 -12.6162 2.00000 28 -12.5303 2.00000 29 -12.4544 2.00000 30 -12.3860 2.00000 31 -11.8822 2.00000 32 -11.7863 2.00000 33 -11.5291 2.00000 34 -11.5129 2.00000 35 -11.4352 2.00000 36 -11.1974 2.00000 37 -10.4753 2.00000 38 -10.4520 2.00000 39 -10.2289 2.00000 40 -10.2040 2.00000 41 -10.1134 2.00000 42 -10.0284 2.00000 43 -9.9666 2.00000 44 -9.8984 2.00000 45 -9.7858 2.00000 46 -9.7700 2.00000 47 -9.6405 2.00000 48 -9.5572 2.00000 49 -9.5038 2.00000 50 -9.3921 2.00000 51 -9.2825 2.00000 52 -9.2483 2.00000 53 -9.2031 2.00000 54 -8.9831 2.00000 55 -8.8538 2.00000 56 -8.7796 2.00000 57 -8.7476 2.00000 58 -8.6287 2.00000 59 -8.6012 2.00000 60 -8.4536 2.00000 61 -8.3763 2.00000 62 -8.2549 2.00000 63 -8.2144 2.00000 64 -8.1375 2.00000 65 -8.0405 2.00000 66 -7.9878 2.00000 67 -7.9747 2.00000 68 -7.7360 2.00000 69 -7.7179 2.00000 70 -7.7143 2.00000 71 -7.6085 2.00000 72 -7.4911 2.00000 73 -7.4606 2.00000 74 -7.3039 2.00000 75 -7.2485 2.00000 76 -7.0389 2.00000 77 -6.9504 2.00000 78 -6.9165 2.00000 79 -6.7732 2.00000 80 -6.6704 2.00000 81 -6.6468 2.00000 82 -6.4880 2.00000 83 -6.2115 2.00000 84 -6.1659 2.00000 85 -5.9150 2.00000 86 -5.7330 2.00000 87 -5.5798 2.00000 88 -5.3982 2.00000 89 -5.1664 2.00000 90 -4.9056 2.00000 91 -4.5106 2.02247 92 -4.2917 1.97753 93 -1.5200 -0.00000 94 -0.8878 -0.00000 95 -0.6975 -0.00000 96 -0.4039 -0.00000 97 -0.2508 -0.00000 98 -0.1668 -0.00000 99 -0.0806 -0.00000 100 0.0035 -0.00000 101 0.0584 -0.00000 102 0.2068 -0.00000 103 0.2284 -0.00000 104 0.2817 -0.00000 105 0.3452 -0.00000 106 0.4075 -0.00000 107 0.4444 -0.00000 108 0.4704 -0.00000 109 0.5164 -0.00000 110 0.5866 -0.00000 111 0.6292 -0.00000 112 0.6661 -0.00000 113 0.6856 -0.00000 114 0.7050 -0.00000 115 0.7372 -0.00000 116 0.7679 -0.00000 117 0.8078 -0.00000 118 0.8263 -0.00000 119 0.8507 -0.00000 120 0.8777 -0.00000 121 0.9508 -0.00000 122 0.9554 -0.00000 123 0.9902 -0.00000 124 1.0241 -0.00000 125 1.0327 -0.00000 126 1.0624 -0.00000 127 1.1063 -0.00000 128 1.1313 -0.00000 129 1.1477 -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 10.191 13.552 0.001 0.003 -0.000 -0.003 -0.010 0.000 13.552 18.020 0.001 0.004 -0.000 -0.004 -0.013 0.000 0.001 0.001 -4.323 0.002 -0.003 8.458 -0.003 0.005 0.003 0.004 0.002 -4.321 0.001 -0.003 8.454 -0.001 -0.000 -0.000 -0.003 0.001 -4.317 0.005 -0.001 8.446 -0.003 -0.004 8.458 -0.003 0.005 -18.683 0.006 -0.010 -0.010 -0.013 -0.003 8.454 -0.001 0.006 -18.676 0.002 0.000 0.000 0.005 -0.001 8.446 -0.010 0.002 -18.659 total augmentation occupancy for first ion, spin component: 1 7.489 -3.210 0.075 0.174 0.026 0.011 0.028 0.005 -3.210 1.403 -0.056 -0.142 -0.012 -0.006 -0.016 -0.003 0.075 -0.056 1.600 -0.006 -0.007 0.139 -0.004 0.006 0.174 -0.142 -0.006 1.610 0.015 -0.004 0.135 0.000 0.026 -0.012 -0.007 0.015 1.651 0.006 0.000 0.129 0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.135 0.000 -0.001 0.012 -0.000 0.005 -0.003 0.006 0.000 0.129 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 4316.97219 4711.18096 6193.85579 447.29960 -582.26992 1129.31098 Hartree 6354.61335 6786.96187 8437.73691 418.39073 -481.18916 1041.78705 E(xc) -727.19836 -727.90383 -727.05363 0.06640 -0.55406 -0.32804 Local -12659.60644-13472.12203-16594.94174 -858.13153 1035.36047 -2153.45435 n-local -72.63949 -59.95681 -74.43628 -2.48745 2.76427 5.36146 augment 11.03036 9.65345 9.68321 -0.29599 1.41659 -1.05087 Kinetic 2775.57345 2760.69798 2742.11817 -2.48167 23.89027 -9.43505 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 11.5078119 21.2743301 -0.2748325 2.3600862 -0.5815513 12.1911748 in kB 2.0486173 3.7872499 -0.0489256 0.4201418 -0.1035276 2.1702693 external PRESSURE = 1.9289805 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 ----------------------------------------------------------------------------------------------- 0.122E+03 -.312E+02 -.108E+03 -.122E+03 0.303E+02 0.105E+03 -.167E+00 0.970E+00 0.317E+01 0.420E-04 -.386E-04 0.104E-03 0.688E+02 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0.104E-04 -.142E-04 -.204E-04 -.230E+02 -.543E+02 -.584E+02 0.237E+02 0.612E+02 0.605E+02 -.572E+00 -.693E+01 -.193E+01 0.152E-04 -.281E-04 -.132E-04 -.807E+02 0.569E+02 -.465E+02 0.879E+02 -.616E+02 0.485E+02 -.635E+01 0.415E+01 -.180E+01 -.185E-05 0.130E-04 -.313E-04 -.697E+02 0.131E+02 0.669E+02 0.747E+02 -.116E+02 -.718E+02 -.504E+01 -.141E+01 0.490E+01 -.296E-04 0.290E-04 0.483E-04 -.339E+02 0.866E+02 -.290E+02 0.357E+02 -.925E+02 0.331E+02 -.182E+01 0.576E+01 -.400E+01 -.247E-04 0.816E-04 -.169E-04 ----------------------------------------------------------------------------------------------- 0.346E+02 -.249E+02 -.105E+02 0.924E-13 0.128E-12 0.185E-12 -.345E+02 0.249E+02 0.105E+02 0.699E-03 -.140E-02 0.232E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.76644 10.48663 5.19539 -0.161756 0.038957 0.023862 8.39934 7.88204 4.49386 -0.028038 -0.195542 0.039738 4.49101 9.06455 3.71546 -0.060440 -0.008067 -0.056493 19.73406 13.12280 7.01576 -2.113331 -1.879373 0.525609 17.22990 11.57390 8.15538 6.096152 -0.373629 -8.745334 17.58221 15.48056 6.97089 -0.250919 0.118031 0.059204 8.33799 9.72885 4.58440 0.348467 0.048517 0.104135 5.39701 10.67593 3.98503 -0.136035 0.046718 -0.087324 10.98618 10.70312 5.72299 1.526034 -3.610391 -0.168848 13.32114 9.35991 4.90894 -2.276824 -5.245513 1.161847 11.47719 8.24758 7.55744 0.741021 1.753947 -1.171946 18.46191 11.58934 6.70386 0.080772 0.228542 -0.495439 19.11861 14.73485 6.26058 -1.094921 -2.677470 0.313789 18.84952 8.41049 6.22350 -0.517295 -0.350065 -0.604116 16.76826 6.50593 5.19292 -0.241352 0.154319 -0.428695 16.67125 7.38200 8.12692 -0.036400 -0.502637 -0.290501 8.78667 10.33078 3.11404 0.284356 0.027683 0.050800 9.39565 10.29217 5.75109 0.228097 0.674810 -0.650107 6.16165 11.22188 2.59441 0.074576 -0.124134 0.259726 4.32734 11.88218 4.41203 0.320888 0.021091 -0.261785 17.54547 11.89147 5.34825 -0.545149 -1.131430 1.519802 18.99389 9.99088 6.56006 -0.207452 1.921588 0.569543 18.91546 14.37604 4.65198 0.009047 -0.279509 0.190264 20.33024 15.73913 6.41947 2.019618 2.240034 0.161670 11.81943 9.20409 6.00519 0.144246 -0.472808 0.948611 10.73711 9.17398 8.83958 0.039572 -0.438924 -0.591509 13.01638 10.76316 4.35895 -10.020441 -8.781974 -4.429315 17.34562 7.52782 6.49914 0.508079 0.291297 0.487632 17.77282 7.70047 9.40868 -0.825596 0.681918 -0.243575 17.77218 5.23467 4.59402 0.180159 0.079078 -0.061211 6.46849 9.91765 6.08729 -0.192702 0.009996 0.076519 7.08256 11.48566 5.53951 -0.088884 0.024749 0.029214 8.09239 10.82069 2.63678 -0.184630 0.112410 -0.069079 8.24761 7.41698 5.47502 -0.028546 -0.074913 0.106770 9.35730 7.51581 4.09595 0.047410 0.132031 0.030561 7.61485 7.51992 3.81673 -0.110989 -0.067856 -0.056280 3.69416 9.17828 2.96463 -0.027905 -0.075751 0.015006 4.03534 8.72520 4.66029 -0.042399 -0.013320 -0.051169 5.17028 8.26479 3.37583 -0.040033 0.094184 0.002431 5.61330 11.65912 1.93243 -0.171759 0.146773 -0.220309 3.50884 11.59772 4.82826 -0.409819 -0.060233 0.186779 11.24431 11.28601 4.11127 0.182765 1.654617 -0.269228 11.23344 11.74240 6.58011 0.294048 2.078760 1.466790 14.36884 9.17696 5.74399 2.815923 -0.581424 2.066785 13.30798 8.19579 3.95350 -0.071380 0.022898 -0.013448 10.56377 7.18161 7.20680 -0.540215 -0.664489 -0.066445 12.78033 7.74949 8.09961 -0.099872 0.009165 -0.126213 9.76362 9.46215 8.73876 0.227127 0.108541 0.239843 11.28100 9.71364 9.50766 -0.166588 0.057481 -0.093834 13.48658 11.42355 4.48831 9.525584 13.994167 2.164823 11.45435 11.99278 4.54230 -1.957360 -0.646368 -0.604982 19.56956 13.05566 8.10866 -0.004748 0.640214 0.127287 20.79248 12.94008 6.95098 0.736829 -0.100739 -0.683799 17.77445 12.44067 4.62071 0.741356 1.067516 -1.067024 17.47407 12.11733 8.82506 3.186851 7.743680 8.436463 17.30142 10.74659 8.53498 0.174755 -9.566453 3.774649 16.41082 11.78960 7.81811 -9.325619 2.124378 -3.642032 17.52737 16.46813 6.51442 -0.107345 0.529530 -0.160017 17.56852 15.64062 8.05142 0.212278 -0.050449 0.277195 16.64253 14.99149 6.71822 -0.163644 -0.376647 -0.158789 18.97530 15.10736 4.03704 0.015646 0.501861 -0.505626 20.40747 16.29685 7.20897 0.042341 -0.000666 -0.155047 19.04270 8.32073 4.74921 0.140705 -0.272435 -0.106480 19.95786 7.87378 7.00662 0.385775 -0.540204 0.213271 15.52648 5.84602 5.66640 -0.083943 0.013482 0.186222 16.48717 7.34026 3.98427 0.079986 0.002670 0.117234 15.58713 8.35107 8.37702 -0.178953 0.237318 -0.075088 16.11493 5.98761 8.24821 0.155417 0.168958 -0.001975 17.86558 8.67690 9.67289 0.106113 0.003124 0.189153 18.58800 7.17762 9.62739 0.872501 -0.576310 0.148961 18.49862 5.43776 3.91040 -0.024994 0.036338 0.020731 18.03658 4.43651 5.16090 -0.006216 -0.101647 0.120142 ----------------------------------------------------------------------------------- total drift: 0.036257 -0.007014 0.052847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -373.1911490717 eV energy without entropy= -373.2088203439 energy(sigma->0) = -373.19703950 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.514 0.014 2.202 2 0.673 1.514 0.017 2.203 3 0.671 1.504 0.017 2.193 4 0.673 1.458 0.014 2.144 5 0.735 1.811 0.032 2.578 6 0.675 1.524 0.018 2.217 7 0.675 0.973 0.333 1.980 8 0.673 0.968 0.322 1.963 9 0.677 0.919 0.303 1.899 10 0.710 1.086 0.314 2.111 11 0.678 0.950 0.208 1.836 12 0.660 0.890 0.288 1.838 13 0.675 1.003 0.367 2.045 14 0.675 0.969 0.283 1.927 15 0.679 0.979 0.237 1.895 16 0.680 0.979 0.235 1.894 17 1.242 2.957 0.010 4.209 18 1.247 2.950 0.006 4.203 19 1.242 2.955 0.010 4.207 20 1.246 2.947 0.011 4.203 21 1.238 2.976 0.010 4.224 22 1.234 2.969 0.004 4.208 23 1.244 2.958 0.011 4.213 24 1.243 2.987 0.011 4.241 25 0.983 2.119 0.006 3.107 26 0.957 2.232 0.013 3.202 27 1.012 2.346 0.018 3.377 28 0.975 2.178 0.006 3.158 29 0.963 2.253 0.014 3.230 30 0.965 2.234 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.165 35 0.160 0.002 0.000 0.162 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.157 0.006 0.000 0.164 42 0.137 0.002 0.000 0.139 43 0.166 0.001 0.000 0.167 44 0.173 0.001 0.000 0.173 45 0.152 0.001 0.000 0.153 46 0.157 0.001 0.000 0.158 47 0.150 0.001 0.000 0.150 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.233 0.010 0.001 0.243 51 0.137 0.002 0.000 0.139 52 0.160 0.002 0.000 0.163 53 0.164 0.002 0.000 0.167 54 0.161 0.007 0.001 0.168 55 0.219 0.005 0.000 0.224 56 0.212 0.005 0.000 0.217 57 0.212 0.005 0.000 0.216 58 0.164 0.002 0.000 0.167 59 0.163 0.002 0.000 0.165 60 0.163 0.002 0.000 0.165 61 0.159 0.006 0.000 0.165 62 0.153 0.006 0.000 0.160 63 0.153 0.001 0.000 0.154 64 0.156 0.001 0.000 0.157 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.151 67 0.154 0.001 0.000 0.154 68 0.150 0.001 0.000 0.151 69 0.162 0.004 0.000 0.166 70 0.167 0.004 0.000 0.172 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.54 56.23 3.15 92.93 total amount of memory used by VASP MPI-rank0 562996. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7964. 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): 648.815 User time (sec): 576.420 System time (sec): 72.395 Elapsed time (sec): 651.051 Maximum memory used (kb): 1292200. Average memory used (kb): N/A Minor page faults: 341523 Major page faults: 0 Voluntary context switches: 12023