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 02:05:12 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 0.360 0.531 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.373 0.421 0.570- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.463 0.519 0.412- 39 1.10 38 1.10 37 1.10 8 1.85 4 0.582 0.352 0.308- 53 1.10 52 1.11 13 1.86 12 1.89 5 0.519 0.389 0.464- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.415 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86 9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.578 0.384 0.426- 22 1.65 21 1.66 5 1.86 4 1.89 13 0.565 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.634 0.615 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.345 0.558 0.610- 33 0.98 7 1.65 18 0.289 0.475 0.526- 9 1.64 7 1.65 19 0.417 0.618 0.515- 40 0.97 8 1.68 20 0.415 0.626 0.329- 41 0.97 8 1.67 21 0.608 0.336 0.494- 54 0.98 12 1.66 22 0.599 0.460 0.431- 14 1.65 12 1.65 23 0.581 0.225 0.385- 61 0.97 13 1.68 24 0.595 0.226 0.211- 62 0.97 13 1.67 25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76 26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72 27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73 28 0.627 0.587 0.486- 14 1.73 16 1.75 15 1.76 29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72 30 0.687 0.634 0.633- 71 1.01 72 1.02 15 1.72 31 0.360 0.490 0.373- 1 1.10 32 0.335 0.567 0.401- 1 1.10 33 0.369 0.590 0.597- 17 0.98 34 0.370 0.380 0.521- 2 1.10 35 0.361 0.403 0.634- 2 1.10 36 0.409 0.432 0.578- 2 1.10 37 0.496 0.544 0.412- 3 1.10 38 0.462 0.487 0.352- 3 1.10 39 0.462 0.487 0.471- 3 1.10 40 0.443 0.646 0.525- 19 0.97 41 0.444 0.632 0.303- 20 0.97 42 0.230 0.527 0.635- 9 1.49 43 0.211 0.508 0.479- 9 1.49 44 0.168 0.326 0.688- 10 1.49 45 0.204 0.422 0.762- 10 1.49 46 0.278 0.311 0.549- 11 1.49 47 0.199 0.279 0.545- 11 1.49 48 0.260 0.369 0.383- 26 1.02 49 0.205 0.355 0.377- 26 1.02 50 0.133 0.494 0.697- 27 1.02 51 0.110 0.440 0.623- 27 1.02 52 0.562 0.384 0.263- 4 1.11 53 0.617 0.357 0.289- 4 1.10 54 0.604 0.289 0.477- 21 0.98 55 0.502 0.420 0.415- 5 1.10 56 0.517 0.414 0.529- 5 1.10 57 0.502 0.341 0.467- 5 1.10 58 0.495 0.200 0.262- 6 1.10 59 0.495 0.277 0.204- 6 1.10 60 0.484 0.275 0.320- 6 1.10 61 0.583 0.176 0.383- 23 0.97 62 0.582 0.222 0.152- 24 0.97 63 0.665 0.477 0.540- 14 1.49 64 0.675 0.505 0.383- 14 1.49 65 0.606 0.676 0.603- 15 1.49 66 0.618 0.561 0.658- 15 1.49 67 0.554 0.640 0.415- 16 1.50 68 0.620 0.709 0.425- 16 1.49 69 0.598 0.583 0.267- 29 1.02 70 0.646 0.625 0.273- 29 1.02 71 0.708 0.597 0.651- 30 1.01 72 0.704 0.673 0.606- 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) 0.360296250 0.530743580 0.423254640 0.373150520 0.421373240 0.569744730 0.463401170 0.519264110 0.411570400 0.581664660 0.352150170 0.308458150 0.519251080 0.389296610 0.464291130 0.504554270 0.252650140 0.267055990 0.341497410 0.497409020 0.534474750 0.414549170 0.575641530 0.417938230 0.236279870 0.480901500 0.556944100 0.180635360 0.397951020 0.680277320 0.232207620 0.332228720 0.524388690 0.578073570 0.384155870 0.426496600 0.565450360 0.263201290 0.290534560 0.642936960 0.505617240 0.459247070 0.634042920 0.614522600 0.596794630 0.603532020 0.640408420 0.407476700 0.344787940 0.557658010 0.609620850 0.288558660 0.475383570 0.526421130 0.416821410 0.618023880 0.514783030 0.414951880 0.625884180 0.329336940 0.607601810 0.335842350 0.493912210 0.599076230 0.460495450 0.430553600 0.580549570 0.224626620 0.384958360 0.595119420 0.226186680 0.210709560 0.216633040 0.402213240 0.588392920 0.233427240 0.344701920 0.410817370 0.133117350 0.446286650 0.673143620 0.627343490 0.586668660 0.486200700 0.614700200 0.620978480 0.297971810 0.686874580 0.634392470 0.633377090 0.360268460 0.490187240 0.373268000 0.335015080 0.567335020 0.401161660 0.368584120 0.589801230 0.596559000 0.369819290 0.380351600 0.521286120 0.360501020 0.403272140 0.634245830 0.408874380 0.432294250 0.578015540 0.496114970 0.544480540 0.412179570 0.461606670 0.487181350 0.351942390 0.462200820 0.486910650 0.470737680 0.442629910 0.646437100 0.524508970 0.444209540 0.632478830 0.302902570 0.230494040 0.526593040 0.634963840 0.210763230 0.507518750 0.479228930 0.167736400 0.326235930 0.688491680 0.203675130 0.422319180 0.762155600 0.278142920 0.310525850 0.549298820 0.199082980 0.278799110 0.544762040 0.259880840 0.368629950 0.382871140 0.204947240 0.355341710 0.376823560 0.132923450 0.493888630 0.696830090 0.110431170 0.440299400 0.623403760 0.562056940 0.384154900 0.262977420 0.616899190 0.357403380 0.288502670 0.604062770 0.288896120 0.476552560 0.501915340 0.420392370 0.415104990 0.516834520 0.414261790 0.529424280 0.501658210 0.340969880 0.466900350 0.495311260 0.199514900 0.262481800 0.495241910 0.276745090 0.203681680 0.484156050 0.275433210 0.319914630 0.583487620 0.176309040 0.382666660 0.581950240 0.222208470 0.151962720 0.664980950 0.476950870 0.539792950 0.674621450 0.505318210 0.382568620 0.606445750 0.676487250 0.603060440 0.617578180 0.561417090 0.658135950 0.553750450 0.639663620 0.414799410 0.620491460 0.709280310 0.425176120 0.598218400 0.582742490 0.267419950 0.646323610 0.624780190 0.273392000 0.708126210 0.597143060 0.650799760 0.703733770 0.673315350 0.605987680 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) 0.36029625 0.53074358 0.42325464 0.37315052 0.42137324 0.56974473 0.46340117 0.51926411 0.41157040 0.58166466 0.35215017 0.30845815 0.51925108 0.38929661 0.46429113 0.50455427 0.25265014 0.26705599 0.34149741 0.49740902 0.53447475 0.41454917 0.57564153 0.41793823 0.23627987 0.48090150 0.55694410 0.18063536 0.39795102 0.68027732 0.23220762 0.33222872 0.52438869 0.57807357 0.38415587 0.42649660 0.56545036 0.26320129 0.29053456 0.64293696 0.50561724 0.45924707 0.63404292 0.61452260 0.59679463 0.60353202 0.64040842 0.40747670 0.34478794 0.55765801 0.60962085 0.28855866 0.47538357 0.52642113 0.41682141 0.61802388 0.51478303 0.41495188 0.62588418 0.32933694 0.60760181 0.33584235 0.49391221 0.59907623 0.46049545 0.43055360 0.58054957 0.22462662 0.38495836 0.59511942 0.22618668 0.21070956 0.21663304 0.40221324 0.58839292 0.23342724 0.34470192 0.41081737 0.13311735 0.44628665 0.67314362 0.62734349 0.58666866 0.48620070 0.61470020 0.62097848 0.29797181 0.68687458 0.63439247 0.63337709 0.36026846 0.49018724 0.37326800 0.33501508 0.56733502 0.40116166 0.36858412 0.58980123 0.59655900 0.36981929 0.38035160 0.52128612 0.36050102 0.40327214 0.63424583 0.40887438 0.43229425 0.57801554 0.49611497 0.54448054 0.41217957 0.46160667 0.48718135 0.35194239 0.46220082 0.48691065 0.47073768 0.44262991 0.64643710 0.52450897 0.44420954 0.63247883 0.30290257 0.23049404 0.52659304 0.63496384 0.21076323 0.50751875 0.47922893 0.16773640 0.32623593 0.68849168 0.20367513 0.42231918 0.76215560 0.27814292 0.31052585 0.54929882 0.19908298 0.27879911 0.54476204 0.25988084 0.36862995 0.38287114 0.20494724 0.35534171 0.37682356 0.13292345 0.49388863 0.69683009 0.11043117 0.44029940 0.62340376 0.56205694 0.38415490 0.26297742 0.61689919 0.35740338 0.28850267 0.60406277 0.28889612 0.47655256 0.50191534 0.42039237 0.41510499 0.51683452 0.41426179 0.52942428 0.50165821 0.34096988 0.46690035 0.49531126 0.19951490 0.26248180 0.49524191 0.27674509 0.20368168 0.48415605 0.27543321 0.31991463 0.58348762 0.17630904 0.38266666 0.58195024 0.22220847 0.15196272 0.66498095 0.47695087 0.53979295 0.67462145 0.50531821 0.38256862 0.60644575 0.67648725 0.60306044 0.61757818 0.56141709 0.65813595 0.55375045 0.63966362 0.41479941 0.62049146 0.70928031 0.42517612 0.59821840 0.58274249 0.26741995 0.64632361 0.62478019 0.27339200 0.70812621 0.59714306 0.65079976 0.70373377 0.67331535 0.60598768 position of ions in cartesian coordinates (Angst): 10.80888750 10.61487160 6.34881960 11.19451560 8.42746480 8.54617095 13.90203510 10.38528220 6.17355600 17.44993980 7.04300340 4.62687225 15.57753240 7.78593220 6.96436695 15.13662810 5.05300280 4.00583985 10.24492230 9.94818040 8.01712125 12.43647510 11.51283060 6.26907345 7.08839610 9.61803000 8.35416150 5.41906080 7.95902040 10.20415980 6.96622860 6.64457440 7.86583035 17.34220710 7.68311740 6.39744900 16.96351080 5.26402580 4.35801840 19.28810880 10.11234480 6.88870605 19.02128760 12.29045200 8.95191945 18.10596060 12.80816840 6.11215050 10.34363820 11.15316020 9.14431275 8.65675980 9.50767140 7.89631695 12.50464230 12.36047760 7.72174545 12.44855640 12.51768360 4.94005410 18.22805430 6.71684700 7.40868315 17.97228690 9.20990900 6.45830400 17.41648710 4.49253240 5.77437540 17.85358260 4.52373360 3.16064340 6.49899120 8.04426480 8.82589380 7.00281720 6.89403840 6.16226055 3.99352050 8.92573300 10.09715430 18.82030470 11.73337320 7.29301050 18.44100600 12.41956960 4.46957715 20.60623740 12.68784940 9.50065635 10.80805380 9.80374480 5.59902000 10.05045240 11.34670040 6.01742490 11.05752360 11.79602460 8.94838500 11.09457870 7.60703200 7.81929180 10.81503060 8.06544280 9.51368745 12.26623140 8.64588500 8.67023310 14.88344910 10.88961080 6.18269355 13.84820010 9.74362700 5.27913585 13.86602460 9.73821300 7.06106520 13.27889730 12.92874200 7.86763455 13.32628620 12.64957660 4.54353855 6.91482120 10.53186080 9.52445760 6.32289690 10.15037500 7.18843395 5.03209200 6.52471860 10.32737520 6.11025390 8.44638360 11.43233400 8.34428760 6.21051700 8.23948230 5.97248940 5.57598220 8.17143060 7.79642520 7.37259900 5.74306710 6.14841720 7.10683420 5.65235340 3.98770350 9.87777260 10.45245135 3.31293510 8.80598800 9.35105640 16.86170820 7.68309800 3.94466130 18.50697570 7.14806760 4.32754005 18.12188310 5.77792240 7.14828840 15.05746020 8.40784740 6.22657485 15.50503560 8.28523580 7.94136420 15.04974630 6.81939760 7.00350525 14.85933780 3.99029800 3.93722700 14.85725730 5.53490180 3.05522520 14.52468150 5.50866420 4.79871945 17.50462860 3.52618080 5.73999990 17.45850720 4.44416940 2.27944080 19.94942850 9.53901740 8.09689425 20.23864350 10.10636420 5.73852930 18.19337250 13.52974500 9.04590660 18.52734540 11.22834180 9.87203925 16.61251350 12.79327240 6.22199115 18.61474380 14.18560620 6.37764180 17.94655200 11.65484980 4.01129925 19.38970830 12.49560380 4.10088000 21.24378630 11.94286120 9.76199640 21.11201310 13.46630700 9.08981520 -------------------------------------------------------------------------------------------------------- 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 1508499. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. 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 2416 Maximum index for augmentation-charges 4250 (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 : 322 total energy-change (2. order) : 0.1506401E+04 (-0.4355697E+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 = 15483.03643502 -Hartree energ DENC = -21000.05831712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04337703 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00282882 eigenvalues EBANDS = -1046.46763743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1506.40098085 eV energy without entropy = 1506.40380967 energy(sigma->0) = 1506.40192379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258135E+04 (-0.1183936E+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 = 15483.03643502 -Hartree energ DENC = -21000.05831712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04337703 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03224321 eigenvalues EBANDS = -2304.63815129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 248.26553902 eV energy without entropy = 248.23329581 energy(sigma->0) = 248.25479129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6075543E+03 (-0.6034107E+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 = 15483.03643502 -Hartree energ DENC = -21000.05831712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04337703 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03400571 eigenvalues EBANDS = -2912.19419299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.28874017 eV energy without entropy = -359.32274588 energy(sigma->0) = -359.30007541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7374881E+02 (-0.7343695E+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 = 15483.03643502 -Hartree energ DENC = -21000.05831712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04337703 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03024781 eigenvalues EBANDS = -2985.93924530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.03755038 eV energy without entropy = -433.06779819 energy(sigma->0) = -433.04763298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1693785E+01 (-0.1690900E+01) number of electron 184.0000014 magnetization augmentation part 8.2816298 magnetization Broyden mixing: rms(total) = 0.42633E+01 rms(broyden)= 0.42608E+01 rms(prec ) = 0.44231E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21000.05831712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04337703 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03044588 eigenvalues EBANDS = -2987.63322881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73133582 eV energy without entropy = -434.76178170 energy(sigma->0) = -434.74148445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4591446E+02 (-0.1497628E+02) number of electron 184.0000004 magnetization augmentation part 6.3890094 magnetization Broyden mixing: rms(total) = 0.20837E+01 rms(broyden)= 0.20829E+01 rms(prec ) = 0.21215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21425.51251242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.32500265 PAW double counting = 10131.44566618 -9985.94643579 entropy T*S EENTRO = 0.04516646 eigenvalues EBANDS = -2536.45190050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.81687281 eV energy without entropy = -388.86203926 energy(sigma->0) = -388.83192829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3493557E+01 (-0.1255423E+01) number of electron 184.0000003 magnetization augmentation part 6.0986049 magnetization Broyden mixing: rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21565.67686326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.51958975 PAW double counting = 15042.99580375 -14898.21373206 entropy T*S EENTRO = 0.04589688 eigenvalues EBANDS = -2400.27215161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.32331594 eV energy without entropy = -385.36921282 energy(sigma->0) = -385.33861490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1420846E+01 (-0.2538405E+00) number of electron 184.0000003 magnetization augmentation part 6.1908485 magnetization Broyden mixing: rms(total) = 0.42880E+00 rms(broyden)= 0.42874E+00 rms(prec ) = 0.44698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.2708 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21636.29470095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50556991 PAW double counting = 17280.14628018 -17135.58229009 entropy T*S EENTRO = 0.01436278 eigenvalues EBANDS = -2331.96983246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.90247002 eV energy without entropy = -383.91683280 energy(sigma->0) = -383.90725762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5591452E+00 (-0.6061358E-01) number of electron 184.0000002 magnetization augmentation part 6.1632070 magnetization Broyden mixing: rms(total) = 0.97668E-01 rms(broyden)= 0.97597E-01 rms(prec ) = 0.11679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.2707 1.0396 1.0396 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21716.19401468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.66071060 PAW double counting = 18958.74051205 -18814.47345207 entropy T*S EENTRO = 0.02577606 eigenvalues EBANDS = -2255.38099738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34332481 eV energy without entropy = -383.36910087 energy(sigma->0) = -383.35191683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6259532E-01 (-0.1538271E-01) number of electron 184.0000002 magnetization augmentation part 6.1507188 magnetization Broyden mixing: rms(total) = 0.72940E-01 rms(broyden)= 0.72881E-01 rms(prec ) = 0.87806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.2332 1.4160 1.0497 1.0497 0.8184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21738.47605683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26222356 PAW double counting = 19023.24288320 -18878.92619173 entropy T*S EENTRO = 0.04297583 eigenvalues EBANDS = -2233.70470414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28072949 eV energy without entropy = -383.32370532 energy(sigma->0) = -383.29505477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1599974E-01 (-0.4030911E-02) number of electron 184.0000003 magnetization augmentation part 6.1492712 magnetization Broyden mixing: rms(total) = 0.68890E-01 rms(broyden)= 0.68743E-01 rms(prec ) = 0.83278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 2.2379 1.4450 1.0552 1.0552 0.7963 0.5819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21749.51221343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46077775 PAW double counting = 19014.81719392 -18870.45092285 entropy T*S EENTRO = 0.04054027 eigenvalues EBANDS = -2222.89824603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26472975 eV energy without entropy = -383.30527001 energy(sigma->0) = -383.27824317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.7040884E-02 (-0.8249460E-02) number of electron 184.0000002 magnetization augmentation part 6.1501692 magnetization Broyden mixing: rms(total) = 0.49063E-01 rms(broyden)= 0.48849E-01 rms(prec ) = 0.62717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 2.1980 2.1980 1.1175 1.1175 0.8892 0.8892 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21755.96745437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58625498 PAW double counting = 19017.36957126 -18872.98466892 entropy T*S EENTRO = 0.04239022 eigenvalues EBANDS = -2216.58192264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25768886 eV energy without entropy = -383.30007908 energy(sigma->0) = -383.27181894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1275130E-01 (-0.4902820E-02) number of electron 184.0000002 magnetization augmentation part 6.1492155 magnetization Broyden mixing: rms(total) = 0.42664E-01 rms(broyden)= 0.42525E-01 rms(prec ) = 0.52274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 2.1804 2.1804 1.2040 1.2040 0.9943 0.8190 0.3983 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21773.73117378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90385681 PAW double counting = 19003.45535709 -18859.01874968 entropy T*S EENTRO = 0.04174533 eigenvalues EBANDS = -2199.17411394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24493756 eV energy without entropy = -383.28668289 energy(sigma->0) = -383.25885267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.4019331E-03 (-0.4858244E-02) number of electron 184.0000002 magnetization augmentation part 6.1474749 magnetization Broyden mixing: rms(total) = 0.27530E-01 rms(broyden)= 0.27345E-01 rms(prec ) = 0.36882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 2.8831 2.5903 1.0842 1.0842 0.9362 0.9362 0.8777 0.3470 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21778.83783982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99464220 PAW double counting = 19004.81611287 -18860.37532358 entropy T*S EENTRO = 0.04205770 eigenvalues EBANDS = -2194.16232561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24453563 eV energy without entropy = -383.28659333 energy(sigma->0) = -383.25855486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1476301E-02 (-0.1890711E-02) number of electron 184.0000002 magnetization augmentation part 6.1460985 magnetization Broyden mixing: rms(total) = 0.29734E-01 rms(broyden)= 0.29632E-01 rms(prec ) = 0.36305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 3.1779 2.5128 1.1861 1.1861 1.1288 1.1288 0.9989 0.6498 0.4227 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21791.86613249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18577081 PAW double counting = 18981.45088284 -18836.97907839 entropy T*S EENTRO = 0.04045060 eigenvalues EBANDS = -2181.35604591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24601193 eV energy without entropy = -383.28646253 energy(sigma->0) = -383.25949546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1249248E-01 (-0.1785058E-02) number of electron 184.0000002 magnetization augmentation part 6.1443927 magnetization Broyden mixing: rms(total) = 0.28617E-01 rms(broyden)= 0.28458E-01 rms(prec ) = 0.32989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 3.6196 2.4961 1.9000 1.2660 0.9795 0.9795 0.9908 0.9908 0.4951 0.4951 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21800.79417208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27703770 PAW double counting = 18971.59577299 -18827.12180370 entropy T*S EENTRO = 0.04184769 eigenvalues EBANDS = -2172.53532762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25850441 eV energy without entropy = -383.30035210 energy(sigma->0) = -383.27245364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1153694E-01 (-0.1761027E-02) number of electron 184.0000002 magnetization augmentation part 6.1438363 magnetization Broyden mixing: rms(total) = 0.20901E-01 rms(broyden)= 0.20807E-01 rms(prec ) = 0.23659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 4.1316 2.5069 2.0843 0.9935 0.9935 1.1498 1.1498 0.9272 0.9272 0.5619 0.4751 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21808.53566767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33130433 PAW double counting = 18958.42122712 -18813.94521028 entropy T*S EENTRO = 0.04188022 eigenvalues EBANDS = -2164.86171567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27004135 eV energy without entropy = -383.31192156 energy(sigma->0) = -383.28400142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5922280E-02 (-0.2757479E-03) number of electron 184.0000002 magnetization augmentation part 6.1436600 magnetization Broyden mixing: rms(total) = 0.97425E-02 rms(broyden)= 0.96974E-02 rms(prec ) = 0.11333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 4.9479 2.4641 2.3459 1.2274 1.2274 1.1151 1.1151 0.8410 0.7877 0.7877 0.6053 0.4679 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21812.02216490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35091793 PAW double counting = 18953.20456325 -18808.72636173 entropy T*S EENTRO = 0.04089415 eigenvalues EBANDS = -2161.40195293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27596363 eV energy without entropy = -383.31685777 energy(sigma->0) = -383.28959501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7289662E-02 (-0.8270106E-04) number of electron 184.0000002 magnetization augmentation part 6.1441832 magnetization Broyden mixing: rms(total) = 0.94572E-02 rms(broyden)= 0.94343E-02 rms(prec ) = 0.10681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 5.4770 2.5089 2.5089 1.1957 1.1957 1.1458 1.1458 1.0035 0.8066 0.8066 0.8086 0.5416 0.4829 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21814.66873559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35597586 PAW double counting = 18952.07229247 -18807.59141269 entropy T*S EENTRO = 0.04055084 eigenvalues EBANDS = -2158.77006479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28325329 eV energy without entropy = -383.32380413 energy(sigma->0) = -383.29677023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.3954753E-02 (-0.3441445E-04) number of electron 184.0000002 magnetization augmentation part 6.1439029 magnetization Broyden mixing: rms(total) = 0.40520E-02 rms(broyden)= 0.40322E-02 rms(prec ) = 0.49462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 6.0858 2.7813 2.4105 1.4675 1.4675 1.0557 1.0557 1.1465 1.0145 1.0145 0.8017 0.8017 0.5353 0.4835 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21815.73893618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35773995 PAW double counting = 18954.34117890 -18809.86024075 entropy T*S EENTRO = 0.04080352 eigenvalues EBANDS = -2157.70589409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28720804 eV energy without entropy = -383.32801156 energy(sigma->0) = -383.30080921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6833214E-02 (-0.5439391E-04) number of electron 184.0000002 magnetization augmentation part 6.1438846 magnetization Broyden mixing: rms(total) = 0.19876E-02 rms(broyden)= 0.19749E-02 rms(prec ) = 0.25425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 6.7491 3.1488 2.3236 2.0520 1.2233 1.2233 1.0653 1.0653 0.9757 0.9757 0.8022 0.8022 0.8115 0.5350 0.4837 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21816.73060279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34738448 PAW double counting = 18957.91293234 -18813.43047697 entropy T*S EENTRO = 0.04060899 eigenvalues EBANDS = -2156.71202791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29404126 eV energy without entropy = -383.33465024 energy(sigma->0) = -383.30757759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2977304E-02 (-0.1649953E-04) number of electron 184.0000002 magnetization augmentation part 6.1438711 magnetization Broyden mixing: rms(total) = 0.24097E-02 rms(broyden)= 0.24051E-02 rms(prec ) = 0.27332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 6.9462 3.1928 2.1688 2.1688 1.1061 1.1061 1.1969 1.1969 1.0652 1.0652 0.8630 0.8630 0.8769 0.8769 0.5346 0.4839 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.07611159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34144258 PAW double counting = 18959.86775255 -18815.38484418 entropy T*S EENTRO = 0.04060346 eigenvalues EBANDS = -2156.36400200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29701856 eV energy without entropy = -383.33762202 energy(sigma->0) = -383.31055305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1363922E-02 (-0.7768877E-05) number of electron 184.0000002 magnetization augmentation part 6.1438558 magnetization Broyden mixing: rms(total) = 0.13870E-02 rms(broyden)= 0.13854E-02 rms(prec ) = 0.16719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5979 7.3310 3.6684 2.2838 2.2838 1.7755 1.4463 1.1016 1.1016 1.0203 1.0203 0.8788 0.8788 0.9245 0.9245 0.7949 0.5354 0.4838 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.18346633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33932642 PAW double counting = 18959.38522235 -18814.90231123 entropy T*S EENTRO = 0.04059525 eigenvalues EBANDS = -2156.25588955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29838248 eV energy without entropy = -383.33897773 energy(sigma->0) = -383.31191423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1736607E-02 (-0.7887662E-05) number of electron 184.0000002 magnetization augmentation part 6.1437891 magnetization Broyden mixing: rms(total) = 0.14132E-02 rms(broyden)= 0.14072E-02 rms(prec ) = 0.16106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6324 7.8994 4.2866 2.4375 2.4375 1.4785 1.4785 1.0214 1.0214 1.0168 1.0168 1.0569 1.0569 1.0266 0.8303 0.8303 0.7940 0.5340 0.4840 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.28959433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33616095 PAW double counting = 18959.92294350 -18815.44039459 entropy T*S EENTRO = 0.04066565 eigenvalues EBANDS = -2156.14804088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30011909 eV energy without entropy = -383.34078474 energy(sigma->0) = -383.31367431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5012681E-03 (-0.1756127E-05) number of electron 184.0000002 magnetization augmentation part 6.1437451 magnetization Broyden mixing: rms(total) = 0.58573E-03 rms(broyden)= 0.58325E-03 rms(prec ) = 0.69511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 8.2575 4.6065 2.5423 2.5423 1.7121 1.7121 1.0812 1.0812 1.1753 1.1753 1.0374 1.0374 0.8390 0.8390 0.9149 0.8503 0.8503 0.5341 0.4840 0.3082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.35236406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33552466 PAW double counting = 18960.42308856 -18815.94059175 entropy T*S EENTRO = 0.04059545 eigenvalues EBANDS = -2156.08501383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30062036 eV energy without entropy = -383.34121580 energy(sigma->0) = -383.31415217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4174771E-03 (-0.2228126E-05) number of electron 184.0000002 magnetization augmentation part 6.1437794 magnetization Broyden mixing: rms(total) = 0.44429E-03 rms(broyden)= 0.44123E-03 rms(prec ) = 0.51443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 8.4600 5.0653 2.7230 2.6085 1.7502 1.7502 1.0510 1.0510 1.1717 1.1717 1.0065 1.0065 1.0672 0.8811 0.8811 0.9036 0.9036 0.3082 0.4840 0.5342 0.7428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.35724247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33473123 PAW double counting = 18959.79778891 -18815.31523422 entropy T*S EENTRO = 0.04057719 eigenvalues EBANDS = -2156.07979908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30103783 eV energy without entropy = -383.34161502 energy(sigma->0) = -383.31456356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1608081E-03 (-0.5298132E-06) number of electron 184.0000002 magnetization augmentation part 6.1437700 magnetization Broyden mixing: rms(total) = 0.30782E-03 rms(broyden)= 0.30770E-03 rms(prec ) = 0.35502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6899 8.5215 5.0871 2.6733 2.6733 1.8163 1.8163 1.3162 1.3162 1.0501 1.0501 0.3082 1.1085 1.1085 1.0044 1.0044 0.4840 0.5341 0.8433 0.8433 0.9091 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.36545239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33506698 PAW double counting = 18959.62121767 -18815.13877484 entropy T*S EENTRO = 0.04057019 eigenvalues EBANDS = -2156.07196687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30119864 eV energy without entropy = -383.34176883 energy(sigma->0) = -383.31472204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8288644E-04 (-0.3051042E-06) number of electron 184.0000002 magnetization augmentation part 6.1437424 magnetization Broyden mixing: rms(total) = 0.22712E-03 rms(broyden)= 0.22701E-03 rms(prec ) = 0.26111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 8.6947 5.4935 3.1781 2.4710 2.0969 2.0969 1.3086 1.3086 1.0610 1.0610 0.3082 1.1581 1.1581 0.9461 0.9461 1.0505 1.0505 0.8419 0.8419 0.4840 0.5341 0.8825 0.7954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.36882719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33526419 PAW double counting = 18959.48684632 -18815.00449127 entropy T*S EENTRO = 0.04056085 eigenvalues EBANDS = -2156.06877504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30128153 eV energy without entropy = -383.34184237 energy(sigma->0) = -383.31480181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5656545E-04 (-0.2300545E-06) number of electron 184.0000002 magnetization augmentation part 6.1437312 magnetization Broyden mixing: rms(total) = 0.16867E-03 rms(broyden)= 0.16823E-03 rms(prec ) = 0.18494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7338 8.7901 5.6536 3.3541 2.5167 2.5167 1.4394 1.4394 1.5323 1.5323 1.0457 1.0457 0.3082 0.9994 0.9994 1.1143 1.1143 0.4840 0.5341 0.8429 0.8429 0.9995 0.8491 0.8491 0.8070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.36902022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33535185 PAW double counting = 18959.39697204 -18814.91461236 entropy T*S EENTRO = 0.04056237 eigenvalues EBANDS = -2156.06873238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30133809 eV energy without entropy = -383.34190046 energy(sigma->0) = -383.31485888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1665725E-04 (-0.8995190E-07) number of electron 184.0000002 magnetization augmentation part 6.1437412 magnetization Broyden mixing: rms(total) = 0.11031E-03 rms(broyden)= 0.11021E-03 rms(prec ) = 0.12651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7532 8.8618 5.8756 3.6207 2.3654 2.3654 1.7998 1.7998 1.4381 1.4381 1.3139 1.3139 1.0524 1.0524 0.3082 0.9935 0.9935 0.9940 0.9940 0.8468 0.8468 0.4840 0.5341 0.8671 0.8671 0.8027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.36416270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33522521 PAW double counting = 18959.36841721 -18814.88603635 entropy T*S EENTRO = 0.04056138 eigenvalues EBANDS = -2156.07350011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30135475 eV energy without entropy = -383.34191613 energy(sigma->0) = -383.31487521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1725005E-04 (-0.8518343E-07) number of electron 184.0000002 magnetization augmentation part 6.1437494 magnetization Broyden mixing: rms(total) = 0.77196E-04 rms(broyden)= 0.76928E-04 rms(prec ) = 0.86513E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7471 8.9206 6.0943 3.8203 2.5066 2.5066 1.7661 1.7661 1.4555 1.4555 1.0518 1.0518 1.2434 1.2434 0.3082 1.1910 1.0019 1.0019 0.4840 0.5341 0.8504 0.8504 0.9802 0.8659 0.8659 0.8199 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.35607829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33511948 PAW double counting = 18959.42915587 -18814.94670902 entropy T*S EENTRO = 0.04055212 eigenvalues EBANDS = -2156.08155278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30137200 eV energy without entropy = -383.34192412 energy(sigma->0) = -383.31488938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5125394E-05 (-0.2496567E-07) number of electron 184.0000002 magnetization augmentation part 6.1437494 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15483.03643502 -Hartree energ DENC = -21817.35398120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33510138 PAW double counting = 18959.46301034 -18814.98056435 entropy T*S EENTRO = 0.04054908 eigenvalues EBANDS = -2156.08363299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30137713 eV energy without entropy = -383.34192621 energy(sigma->0) = -383.31489349 -------------------------------------------------------------------------------------------------------- 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 -57.6336 2 -57.5568 3 -57.8645 4 -57.7014 5 -57.5144 6 -58.0398 7 -93.2040 8 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-.560E+01 0.283E+01 0.338E-04 0.926E-04 -.107E-03 ----------------------------------------------------------------------------------------------- -.408E+02 0.220E+02 0.924E+02 -.568E-13 -.156E-12 -.213E-13 0.408E+02 -.219E+02 -.924E+02 -.968E-03 -.953E-03 -.194E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80889 10.61487 6.34882 -0.012015 0.081452 -0.036719 11.19452 8.42746 8.54617 0.002022 0.007693 -0.007162 13.90204 10.38528 6.17356 0.001169 0.027158 0.066785 17.44994 7.04300 4.62687 0.037947 -0.007106 0.039682 15.57753 7.78593 6.96437 -0.025907 -0.032765 -0.222095 15.13663 5.05300 4.00584 0.001587 0.005751 -0.004009 10.24492 9.94818 8.01712 -0.028163 0.009797 -0.039742 12.43648 11.51283 6.26907 -0.039581 0.043797 -0.001084 7.08840 9.61803 8.35416 -0.059744 0.025715 0.010931 5.41906 7.95902 10.20416 0.004882 -0.001763 0.004349 6.96623 6.64457 7.86583 -0.002305 -0.002513 0.002059 17.34221 7.68312 6.39745 -0.015967 -0.092949 0.073882 16.96351 5.26403 4.35802 0.014027 0.013943 -0.000430 19.28811 10.11234 6.88871 -0.099089 -0.050486 -0.042706 19.02129 12.29045 8.95192 0.052411 -0.009420 -0.017096 18.10596 12.80817 6.11215 -0.029274 0.024668 0.006711 10.34364 11.15316 9.14431 0.004828 0.013284 0.022755 8.65676 9.50767 7.89632 0.101772 0.003841 -0.010024 12.50464 12.36048 7.72175 -0.029563 0.112322 -0.124337 12.44856 12.51768 4.94005 -0.014451 0.057519 0.083406 18.22805 6.71685 7.40868 0.120266 -0.007640 -0.128738 17.97229 9.20991 6.45830 0.091693 -0.005538 0.070247 17.41649 4.49253 5.77438 -0.005818 -0.018099 0.001464 17.85358 4.52373 3.16064 0.007666 -0.024041 -0.011377 6.49899 8.04426 8.82589 -0.000999 -0.002287 -0.000105 7.00282 6.89404 6.16226 -0.006255 0.002556 0.003324 3.99352 8.92573 10.09715 -0.000637 -0.006202 -0.005392 18.82030 11.73337 7.29301 0.021774 -0.009357 0.075073 18.44101 12.41957 4.46958 0.082668 -0.086372 -0.163788 20.60624 12.68785 9.50066 -0.207661 -0.011467 -0.012499 10.80805 9.80374 5.59902 0.016441 0.052742 0.012805 10.05045 11.34670 6.01742 -0.080863 -0.040062 -0.000199 11.05752 11.79602 8.94838 -0.005310 0.003367 0.005622 11.09458 7.60703 7.81929 -0.002756 0.001201 -0.002754 10.81503 8.06544 9.51369 -0.003514 0.004557 0.001954 12.26623 8.64588 8.67023 -0.000195 -0.002047 -0.000976 14.88345 10.88961 6.18269 -0.112685 0.026431 -0.019927 13.84820 9.74363 5.27914 -0.010702 0.056879 0.039468 13.86602 9.73821 7.06107 0.029815 0.012076 -0.073579 13.27890 12.92874 7.86763 -0.043804 0.006491 0.026763 13.32629 12.64958 4.54354 -0.096692 0.056309 -0.021793 6.91482 10.53186 9.52446 -0.000572 -0.007266 -0.007201 6.32290 10.15038 7.18843 0.003053 -0.004905 0.003864 5.03209 6.52472 10.32738 0.002977 0.005544 0.002690 6.11025 8.44638 11.43233 0.005620 0.002975 -0.000304 8.34429 6.21052 8.23948 -0.004808 0.000538 -0.004689 5.97249 5.57598 8.17143 0.002919 0.003679 -0.004091 7.79643 7.37260 5.74307 0.001091 0.002031 -0.003870 6.14842 7.10683 5.65235 0.000034 0.003800 -0.002716 3.98770 9.87777 10.45245 0.004441 0.012082 0.003907 3.31294 8.80599 9.35106 0.001923 -0.001523 0.002659 16.86171 7.68310 3.94466 0.024325 -0.002837 0.075476 18.50698 7.14807 4.32754 0.027781 -0.021649 -0.051068 18.12188 5.77792 7.14829 0.092022 -0.070626 0.053619 15.05746 8.40785 6.22657 -0.044933 -0.121140 0.103428 15.50504 8.28524 7.94136 -0.023345 -0.075108 0.014481 15.04975 6.81940 7.00351 0.191750 -0.005955 0.090385 14.85934 3.99030 3.93723 0.001657 -0.010176 -0.000474 14.85726 5.53490 3.05523 -0.006412 -0.001298 0.003805 14.52468 5.50866 4.79872 0.000578 0.000913 0.002103 17.50463 3.52618 5.74000 0.002724 0.007273 0.003184 17.45851 4.44417 2.27944 -0.002172 -0.005293 -0.009851 19.94943 9.53902 8.09689 0.005138 -0.010036 0.015359 20.23864 10.10636 5.73853 -0.005872 -0.007610 -0.007954 18.19337 13.52975 9.04591 0.001255 0.010392 -0.001275 18.52735 11.22834 9.87204 0.003758 -0.006569 0.005738 16.61251 12.79327 6.22199 -0.004762 0.000816 0.005594 18.61474 14.18561 6.37764 0.000220 -0.000866 0.006370 17.94655 11.65485 4.01130 0.033090 0.073590 0.044669 19.38971 12.49560 4.10088 -0.114325 -0.008211 0.055497 21.24379 11.94286 9.76200 0.082970 -0.079739 0.030471 21.11201 13.46631 9.08982 0.060856 0.077738 -0.030558 ----------------------------------------------------------------------------------- total drift: -0.015437 0.047868 -0.003379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3013771266 eV energy without entropy= -383.3419262056 energy(sigma->0) = -383.31489349 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.674 1.512 0.017 2.204 4 0.672 1.491 0.013 2.176 5 0.674 1.514 0.017 2.205 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.674 0.966 0.319 1.959 9 0.674 0.966 0.273 1.914 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.668 0.962 0.336 1.966 13 0.672 0.959 0.319 1.950 14 0.674 0.965 0.270 1.909 15 0.678 0.980 0.236 1.894 16 0.679 0.980 0.240 1.900 17 1.244 2.948 0.011 4.203 18 1.233 2.980 0.004 4.218 19 1.243 2.946 0.010 4.200 20 1.247 2.938 0.011 4.196 21 1.246 2.944 0.011 4.201 22 1.236 2.969 0.005 4.210 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.962 2.235 0.014 3.211 30 0.963 2.238 0.014 3.216 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.161 33 0.148 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 0.160 0.002 0.000 0.162 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 0.160 41 0.154 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 0.161 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.166 56 0.161 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 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 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.78 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508499. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8021. 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): 304.558 User time (sec): 299.771 System time (sec): 4.787 Elapsed time (sec): 304.666 Maximum memory used (kb): 2903984. Average memory used (kb): N/A Minor page faults: 249358 Major page faults: 0 Voluntary context switches: 3275