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 07:36:38 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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.272 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.648 0.643 0.478- 53 1.10 52 1.11 12 1.80 13 1.86 5 0.561 0.587 0.513- 55 1.11 57 1.15 56 1.20 12 1.83 6 0.590 0.777 0.478- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.274 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.174 0.535 0.253- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.365 0.538 0.368- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.446 0.468 0.350- 45 1.48 44 1.56 25 1.73 27 1.90 11 0.379 0.420 0.495- 47 1.50 46 1.50 26 1.73 25 1.75 12 0.610 0.580 0.440- 22 1.64 21 1.69 4 1.80 5 1.83 13 0.639 0.728 0.432- 24 1.66 23 1.68 4 1.86 6 1.89 14 0.631 0.423 0.428- 64 1.48 63 1.51 22 1.64 28 1.74 15 0.566 0.322 0.357- 65 1.49 66 1.50 28 1.74 30 1.74 16 0.561 0.368 0.553- 67 1.49 68 1.50 29 1.69 28 1.79 17 0.286 0.520 0.194- 33 0.98 7 1.65 18 0.313 0.511 0.364- 9 1.65 7 1.65 19 0.198 0.561 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.66 21 0.594 0.587 0.332- 54 0.99 12 1.69 22 0.624 0.501 0.454- 14 1.64 12 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.686 0.771 0.447- 62 0.97 13 1.66 25 0.396 0.472 0.408- 10 1.73 11 1.75 9 1.75 26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73 27 0.448 0.562 0.327- 51 1.06 50 1.24 10 1.90 28 0.585 0.371 0.444- 15 1.74 14 1.74 16 1.79 29 0.597 0.386 0.636- 69 1.02 70 1.02 16 1.69 30 0.600 0.258 0.317- 72 1.01 71 1.02 15 1.74 31 0.209 0.497 0.393- 1 1.10 32 0.229 0.577 0.358- 1 1.10 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.260- 2 1.10 36 0.246 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.97 41 0.110 0.582 0.307- 20 0.97 42 0.381 0.558 0.278- 9 1.48 43 0.365 0.597 0.430- 9 1.50 44 0.479 0.432 0.414- 10 1.56 45 0.454 0.441 0.260- 10 1.48 46 0.348 0.370 0.454- 11 1.50 47 0.420 0.387 0.532- 11 1.50 48 0.319 0.476 0.568- 26 1.02 49 0.366 0.490 0.623- 26 1.02 50 0.489 0.562 0.319- 27 1.24 51 0.441 0.583 0.390- 27 1.06 52 0.638 0.642 0.550- 4 1.11 53 0.683 0.627 0.468- 4 1.10 54 0.608 0.625 0.300- 21 0.99 55 0.559 0.585 0.587- 5 1.11 56 0.555 0.531 0.487- 5 1.20 57 0.536 0.624 0.482- 5 1.15 58 0.589 0.827 0.448- 6 1.10 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.686 0.804 0.494- 24 0.97 63 0.642 0.418 0.329- 14 1.51 64 0.671 0.403 0.482- 14 1.48 65 0.524 0.290 0.389- 15 1.49 66 0.558 0.365 0.277- 15 1.50 67 0.524 0.417 0.562- 16 1.49 68 0.544 0.298 0.563- 16 1.50 69 0.602 0.435 0.654- 29 1.02 70 0.624 0.357 0.652- 29 1.02 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.221 0.358- 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) 0.220210230 0.526162150 0.334159310 0.272383780 0.395618890 0.286242120 0.142231680 0.454818680 0.235808780 0.648074370 0.642789400 0.478120140 0.560875310 0.586899030 0.512848560 0.590094790 0.776694500 0.477982020 0.273795840 0.488884880 0.292345000 0.173650760 0.534594820 0.253438070 0.364683190 0.538379990 0.367565720 0.446079890 0.468471540 0.349746970 0.378987870 0.419639960 0.494823420 0.609625840 0.579737500 0.440107860 0.638862290 0.728048240 0.432266180 0.631396540 0.422592360 0.427602150 0.566080870 0.321843410 0.356646450 0.561007740 0.367710200 0.552564370 0.286496250 0.520174800 0.193574360 0.312861570 0.511207370 0.363965070 0.198072040 0.561471430 0.159804830 0.138226430 0.594844630 0.281847300 0.593802400 0.586803170 0.332123960 0.624060420 0.501209680 0.454208210 0.633293110 0.715788880 0.322226110 0.685689120 0.771106860 0.447224830 0.396493720 0.471792920 0.408156360 0.350315730 0.458213540 0.580455350 0.447812870 0.561721140 0.326702270 0.585311710 0.370947890 0.443910800 0.596746710 0.386434230 0.636435990 0.600293190 0.258351020 0.317239830 0.208818170 0.497451180 0.392672430 0.228566860 0.576823320 0.358222320 0.261459100 0.542174170 0.163384760 0.267128490 0.372243440 0.351724100 0.304064750 0.376372270 0.259545270 0.245614150 0.378782230 0.241365360 0.115691910 0.461150360 0.185772540 0.126608240 0.437376950 0.298156290 0.164478560 0.414701270 0.212458610 0.179251260 0.583761810 0.116036910 0.109760880 0.582110590 0.307497570 0.380882200 0.557699150 0.278295870 0.365132580 0.596740670 0.430130520 0.478712980 0.431717950 0.413908220 0.453683560 0.440734760 0.259694200 0.347769880 0.369648900 0.454474720 0.419685550 0.386653510 0.532142960 0.319113190 0.475517590 0.568044260 0.366432310 0.489534070 0.622988740 0.489125970 0.562088050 0.318952680 0.440922170 0.583097170 0.390149490 0.638148490 0.641707480 0.549521180 0.682608260 0.626664030 0.467947630 0.607955940 0.624834350 0.300467520 0.558532310 0.584628530 0.586686080 0.555288860 0.530923190 0.486638160 0.536143120 0.624345130 0.481531880 0.589263190 0.827188040 0.448314180 0.591998800 0.782713000 0.550938450 0.557785440 0.753147450 0.462848930 0.640989460 0.752889170 0.283678030 0.685593800 0.804436090 0.493743290 0.642147620 0.418269600 0.329488400 0.670517870 0.402663540 0.481986910 0.524210400 0.290030060 0.389409160 0.557667580 0.365086980 0.277056080 0.524003850 0.417176610 0.561981180 0.543539810 0.297827640 0.563322600 0.602188130 0.434921530 0.653765000 0.623648300 0.357422290 0.652262120 0.625096120 0.270206360 0.274017050 0.609931420 0.220889300 0.358443980 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) 0.22021023 0.52616215 0.33415931 0.27238378 0.39561889 0.28624212 0.14223168 0.45481868 0.23580878 0.64807437 0.64278940 0.47812014 0.56087531 0.58689903 0.51284856 0.59009479 0.77669450 0.47798202 0.27379584 0.48888488 0.29234500 0.17365076 0.53459482 0.25343807 0.36468319 0.53837999 0.36756572 0.44607989 0.46847154 0.34974697 0.37898787 0.41963996 0.49482342 0.60962584 0.57973750 0.44010786 0.63886229 0.72804824 0.43226618 0.63139654 0.42259236 0.42760215 0.56608087 0.32184341 0.35664645 0.56100774 0.36771020 0.55256437 0.28649625 0.52017480 0.19357436 0.31286157 0.51120737 0.36396507 0.19807204 0.56147143 0.15980483 0.13822643 0.59484463 0.28184730 0.59380240 0.58680317 0.33212396 0.62406042 0.50120968 0.45420821 0.63329311 0.71578888 0.32222611 0.68568912 0.77110686 0.44722483 0.39649372 0.47179292 0.40815636 0.35031573 0.45821354 0.58045535 0.44781287 0.56172114 0.32670227 0.58531171 0.37094789 0.44391080 0.59674671 0.38643423 0.63643599 0.60029319 0.25835102 0.31723983 0.20881817 0.49745118 0.39267243 0.22856686 0.57682332 0.35822232 0.26145910 0.54217417 0.16338476 0.26712849 0.37224344 0.35172410 0.30406475 0.37637227 0.25954527 0.24561415 0.37878223 0.24136536 0.11569191 0.46115036 0.18577254 0.12660824 0.43737695 0.29815629 0.16447856 0.41470127 0.21245861 0.17925126 0.58376181 0.11603691 0.10976088 0.58211059 0.30749757 0.38088220 0.55769915 0.27829587 0.36513258 0.59674067 0.43013052 0.47871298 0.43171795 0.41390822 0.45368356 0.44073476 0.25969420 0.34776988 0.36964890 0.45447472 0.41968555 0.38665351 0.53214296 0.31911319 0.47551759 0.56804426 0.36643231 0.48953407 0.62298874 0.48912597 0.56208805 0.31895268 0.44092217 0.58309717 0.39014949 0.63814849 0.64170748 0.54952118 0.68260826 0.62666403 0.46794763 0.60795594 0.62483435 0.30046752 0.55853231 0.58462853 0.58668608 0.55528886 0.53092319 0.48663816 0.53614312 0.62434513 0.48153188 0.58926319 0.82718804 0.44831418 0.59199880 0.78271300 0.55093845 0.55778544 0.75314745 0.46284893 0.64098946 0.75288917 0.28367803 0.68559380 0.80443609 0.49374329 0.64214762 0.41826960 0.32948840 0.67051787 0.40266354 0.48198691 0.52421040 0.29003006 0.38940916 0.55766758 0.36508698 0.27705608 0.52400385 0.41717661 0.56198118 0.54353981 0.29782764 0.56332260 0.60218813 0.43492153 0.65376500 0.62364830 0.35742229 0.65226212 0.62509612 0.27020636 0.27401705 0.60993142 0.22088930 0.35844398 position of ions in cartesian coordinates (Angst): 6.60630690 10.52324300 5.01238965 8.17151340 7.91237780 4.29363180 4.26695040 9.09637360 3.53713170 19.44223110 12.85578800 7.17180210 16.82625930 11.73798060 7.69272840 17.70284370 15.53389000 7.16973030 8.21387520 9.77769760 4.38517500 5.20952280 10.69189640 3.80157105 10.94049570 10.76759980 5.51348580 13.38239670 9.36943080 5.24620455 11.36963610 8.39279920 7.42235130 18.28877520 11.59475000 6.60161790 19.16586870 14.56096480 6.48399270 18.94189620 8.45184720 6.41403225 16.98242610 6.43686820 5.34969675 16.83023220 7.35420400 8.28846555 8.59488750 10.40349600 2.90361540 9.38584710 10.22414740 5.45947605 5.94216120 11.22942860 2.39707245 4.14679290 11.89689260 4.22770950 17.81407200 11.73606340 4.98185940 18.72181260 10.02419360 6.81312315 18.99879330 14.31577760 4.83339165 20.57067360 15.42213720 6.70837245 11.89481160 9.43585840 6.12234540 10.50947190 9.16427080 8.70683025 13.43438610 11.23442280 4.90053405 17.55935130 7.41895780 6.65866200 17.90240130 7.72868460 9.54653985 18.00879570 5.16702040 4.75859745 6.26454510 9.94902360 5.89008645 6.85700580 11.53646640 5.37333480 7.84377300 10.84348340 2.45077140 8.01385470 7.44486880 5.27586150 9.12194250 7.52744540 3.89317905 7.36842450 7.57564460 3.62048040 3.47075730 9.22300720 2.78658810 3.79824720 8.74753900 4.47234435 4.93435680 8.29402540 3.18687915 5.37753780 11.67523620 1.74055365 3.29282640 11.64221180 4.61246355 11.42646600 11.15398300 4.17443805 10.95397740 11.93481340 6.45195780 14.36138940 8.63435900 6.20862330 13.61050680 8.81469520 3.89541300 10.43309640 7.39297800 6.81712080 12.59056650 7.73307020 7.98214440 9.57339570 9.51035180 8.52066390 10.99296930 9.79068140 9.34483110 14.67377910 11.24176100 4.78429020 13.22766510 11.66194340 5.85224235 19.14445470 12.83414960 8.24281770 20.47824780 12.53328060 7.01921445 18.23867820 12.49668700 4.50701280 16.75596930 11.69257060 8.80029120 16.65866580 10.61846380 7.29957240 16.08429360 12.48690260 7.22297820 17.67789570 16.54376080 6.72471270 17.75996400 15.65426000 8.26407675 16.73356320 15.06294900 6.94273395 19.22968380 15.05778340 4.25517045 20.56781400 16.08872180 7.40614935 19.26442860 8.36539200 4.94232600 20.11553610 8.05327080 7.22980365 15.72631200 5.80060120 5.84113740 16.73002740 7.30173960 4.15584120 15.72011550 8.34353220 8.42971770 16.30619430 5.95655280 8.44983900 18.06564390 8.69843060 9.80647500 18.70944900 7.14844580 9.78393180 18.75288360 5.40412720 4.11025575 18.29794260 4.41778600 5.37665970 -------------------------------------------------------------------------------------------------------- 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 562997. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7965. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2381 Maximum index for augmentation-charges 1425 (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) : 0.1440283E+04 (-0.4419182E+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 = 15006.07223182 -Hartree energ DENC = -20534.43166151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77077695 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02171305 eigenvalues EBANDS = -1101.00048915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1440.28252335 eV energy without entropy = 1440.26081030 energy(sigma->0) = 1440.27528567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1203212E+04 (-0.1128662E+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 = 15006.07223182 -Hartree energ DENC = -20534.43166151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77077695 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03695972 eigenvalues EBANDS = -2304.22796573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 237.07029343 eV energy without entropy = 237.03333371 energy(sigma->0) = 237.05797353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5997953E+03 (-0.5956901E+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 = 15006.07223182 -Hartree energ DENC = -20534.43166151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77077695 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03304378 eigenvalues EBANDS = -2904.01936556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.72502234 eV energy without entropy = -362.75806612 energy(sigma->0) = -362.73603693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6677921E+02 (-0.6653045E+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 = 15006.07223182 -Hartree energ DENC = -20534.43166151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77077695 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01182596 eigenvalues EBANDS = -2970.77735481 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.50422941 eV energy without entropy = -429.51605537 energy(sigma->0) = -429.50817140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1470056E+01 (-0.1466685E+01) number of electron 184.0000083 magnetization augmentation part 8.2093709 magnetization Broyden mixing: rms(total) = 0.42315E+01 rms(broyden)= 0.42290E+01 rms(prec ) = 0.43907E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -20534.43166151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77077695 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01183475 eigenvalues EBANDS = -2972.24741993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.97428573 eV energy without entropy = -430.98612048 energy(sigma->0) = -430.97823065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4496429E+02 (-0.1477563E+02) number of electron 184.0000067 magnetization augmentation part 6.2903846 magnetization Broyden mixing: rms(total) = 0.20665E+01 rms(broyden)= 0.20657E+01 rms(prec ) = 0.21041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 1.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -20959.08335613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.69402277 PAW double counting = 10084.68579409 -9939.10772861 entropy T*S EENTRO = 0.04635666 eigenvalues EBANDS = -2522.55902690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.01000070 eV energy without entropy = -386.05635736 energy(sigma->0) = -386.02545292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3331274E+01 (-0.1196387E+01) number of electron 184.0000066 magnetization augmentation part 6.0268986 magnetization Broyden mixing: rms(total) = 0.10324E+01 rms(broyden)= 0.10322E+01 rms(prec ) = 0.10577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 1.2836 1.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21096.23638207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.45742822 PAW double counting = 14861.92644880 -14716.98690219 entropy T*S EENTRO = 0.02232584 eigenvalues EBANDS = -2389.17558291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67872690 eV energy without entropy = -382.70105274 energy(sigma->0) = -382.68616885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1476223E+01 (-0.1918079E+00) number of electron 184.0000067 magnetization augmentation part 6.1133305 magnetization Broyden mixing: rms(total) = 0.43057E+00 rms(broyden)= 0.43050E+00 rms(prec ) = 0.45043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 2.2442 1.0643 1.0643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21171.60424234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.48908276 PAW double counting = 17098.46154119 -16953.72889646 entropy T*S EENTRO = 0.04839597 eigenvalues EBANDS = -2316.18232248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.20250395 eV energy without entropy = -381.25089992 energy(sigma->0) = -381.21863594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5171573E+00 (-0.1560469E+00) number of electron 184.0000067 magnetization augmentation part 6.0926363 magnetization Broyden mixing: rms(total) = 0.11782E+00 rms(broyden)= 0.11768E+00 rms(prec ) = 0.13736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.3154 1.0564 1.0564 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21253.20697461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.44053706 PAW double counting = 18717.20972525 -18572.74616798 entropy T*S EENTRO = 0.02871533 eigenvalues EBANDS = -2237.72511911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.68534665 eV energy without entropy = -380.71406198 energy(sigma->0) = -380.69491843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7334745E-01 (-0.2031341E-01) number of electron 184.0000066 magnetization augmentation part 6.0783235 magnetization Broyden mixing: rms(total) = 0.87667E-01 rms(broyden)= 0.87583E-01 rms(prec ) = 0.10433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2101 2.2998 1.1778 0.8850 0.8440 0.8440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21273.66733109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.05599577 PAW double counting = 18837.16914194 -18692.69150738 entropy T*S EENTRO = 0.03643670 eigenvalues EBANDS = -2217.82867256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.61199920 eV energy without entropy = -380.64843589 energy(sigma->0) = -380.62414476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2699517E-01 (-0.9030568E-02) number of electron 184.0000067 magnetization augmentation part 6.0767056 magnetization Broyden mixing: rms(total) = 0.74084E-01 rms(broyden)= 0.74010E-01 rms(prec ) = 0.89781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 2.1377 1.7146 1.1217 1.1217 0.8655 0.4741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21284.15490127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24327658 PAW double counting = 18834.39180741 -18689.87470519 entropy T*S EENTRO = 0.04253886 eigenvalues EBANDS = -2207.54695784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58500403 eV energy without entropy = -380.62754289 energy(sigma->0) = -380.59918365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2751135E-01 (-0.7839753E-02) number of electron 184.0000066 magnetization augmentation part 6.0752420 magnetization Broyden mixing: rms(total) = 0.92347E-01 rms(broyden)= 0.92182E-01 rms(prec ) = 0.10595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1768 2.0821 2.0821 1.0623 1.0623 0.7708 0.7708 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21302.30256594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.51299560 PAW double counting = 18803.89689977 -18659.30925133 entropy T*S EENTRO = 0.04511877 eigenvalues EBANDS = -2189.71462697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.55749267 eV energy without entropy = -380.60261144 energy(sigma->0) = -380.57253226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1174330E-01 (-0.2000047E-01) number of electron 184.0000066 magnetization augmentation part 6.0772751 magnetization Broyden mixing: rms(total) = 0.41553E-01 rms(broyden)= 0.41262E-01 rms(prec ) = 0.54699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.4384 2.4384 1.0853 1.0853 0.8533 0.6243 0.6243 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21310.34050104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64977525 PAW double counting = 18798.16527122 -18653.56398426 entropy T*S EENTRO = 0.04749274 eigenvalues EBANDS = -2181.81774070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.54574937 eV energy without entropy = -380.59324211 energy(sigma->0) = -380.56158029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1104169E-01 (-0.1857504E-02) number of electron 184.0000066 magnetization augmentation part 6.0724384 magnetization Broyden mixing: rms(total) = 0.29599E-01 rms(broyden)= 0.29525E-01 rms(prec ) = 0.39107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 2.8262 2.5550 1.1235 1.1235 0.9011 0.9011 0.9075 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21326.31033734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91807601 PAW double counting = 18794.43073012 -18649.80054086 entropy T*S EENTRO = 0.04315003 eigenvalues EBANDS = -2166.12972305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.53470768 eV energy without entropy = -380.57785771 energy(sigma->0) = -380.54909103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2071238E-02 (-0.9599777E-03) number of electron 184.0000066 magnetization augmentation part 6.0701696 magnetization Broyden mixing: rms(total) = 0.27210E-01 rms(broyden)= 0.27205E-01 rms(prec ) = 0.33641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 3.2392 2.5473 1.2381 1.2381 1.0450 1.0450 0.9656 0.5449 0.5449 0.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21339.55053770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08989042 PAW double counting = 18782.32630297 -18637.67934226 entropy T*S EENTRO = 0.04195524 eigenvalues EBANDS = -2153.07898500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.53677892 eV energy without entropy = -380.57873416 energy(sigma->0) = -380.55076400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1035558E-01 (-0.7935694E-03) number of electron 184.0000066 magnetization augmentation part 6.0710083 magnetization Broyden mixing: rms(total) = 0.87899E-02 rms(broyden)= 0.87075E-02 rms(prec ) = 0.13556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 4.0610 2.5026 2.0185 1.1955 1.1955 0.9998 0.9998 0.9382 0.6010 0.5034 0.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21350.99512508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16353962 PAW double counting = 18752.92790329 -18608.26769605 entropy T*S EENTRO = 0.04122379 eigenvalues EBANDS = -2141.73091748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.54713450 eV energy without entropy = -380.58835829 energy(sigma->0) = -380.56087576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1187983E-01 (-0.4390315E-03) number of electron 184.0000066 magnetization augmentation part 6.0706477 magnetization Broyden mixing: rms(total) = 0.12157E-01 rms(broyden)= 0.12136E-01 rms(prec ) = 0.14174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 5.0488 2.5479 2.2312 1.1087 1.1087 1.1532 1.1532 0.8979 0.8979 0.7088 0.4872 0.4471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21360.10631743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22980904 PAW double counting = 18745.70403466 -18601.04225481 entropy T*S EENTRO = 0.04133591 eigenvalues EBANDS = -2132.69955910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.55901432 eV energy without entropy = -380.60035023 energy(sigma->0) = -380.57279296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7746573E-02 (-0.1292565E-03) number of electron 184.0000066 magnetization augmentation part 6.0705998 magnetization Broyden mixing: rms(total) = 0.11206E-01 rms(broyden)= 0.11203E-01 rms(prec ) = 0.12586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 5.3122 2.5046 2.5046 1.2833 1.2833 1.0659 1.0659 0.9117 0.9117 0.9368 0.6163 0.4915 0.4477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21363.92510563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24572198 PAW double counting = 18744.76154865 -18600.09859543 entropy T*S EENTRO = 0.04127510 eigenvalues EBANDS = -2128.90554298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.56676090 eV energy without entropy = -380.60803600 energy(sigma->0) = -380.58051926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6298715E-02 (-0.2959814E-04) number of electron 184.0000066 magnetization augmentation part 6.0701533 magnetization Broyden mixing: rms(total) = 0.64581E-02 rms(broyden)= 0.64550E-02 rms(prec ) = 0.74592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6081 6.3068 2.9904 2.3995 1.6082 1.3880 1.3880 1.0315 1.0315 0.9564 0.9564 0.8701 0.6503 0.4882 0.4480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21365.29919803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24679417 PAW double counting = 18752.90866686 -18608.24679682 entropy T*S EENTRO = 0.04107487 eigenvalues EBANDS = -2127.53753807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.57305961 eV energy without entropy = -380.61413448 energy(sigma->0) = -380.58675123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7964770E-02 (-0.1104216E-03) number of electron 184.0000066 magnetization augmentation part 6.0700387 magnetization Broyden mixing: rms(total) = 0.57118E-02 rms(broyden)= 0.56818E-02 rms(prec ) = 0.64104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5806 6.6564 2.9567 2.3564 1.6506 1.4744 1.4744 1.0598 1.0598 0.9226 0.9226 0.8798 0.4479 0.4883 0.6796 0.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21366.82519829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23564894 PAW double counting = 18758.09950858 -18613.43634513 entropy T*S EENTRO = 0.04065144 eigenvalues EBANDS = -2126.00922734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58102438 eV energy without entropy = -380.62167583 energy(sigma->0) = -380.59457486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1683156E-02 (-0.1521150E-04) number of electron 184.0000066 magnetization augmentation part 6.0702319 magnetization Broyden mixing: rms(total) = 0.25397E-02 rms(broyden)= 0.25371E-02 rms(prec ) = 0.29038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6064 6.9781 3.1534 2.1972 2.1972 1.4479 1.4479 1.1518 1.1518 0.9746 0.9746 0.8702 0.7873 0.7873 0.6470 0.4479 0.4884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.12653716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23445590 PAW double counting = 18758.12858550 -18613.46503824 entropy T*S EENTRO = 0.04056350 eigenvalues EBANDS = -2125.70867445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58270754 eV energy without entropy = -380.62327104 energy(sigma->0) = -380.59622870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2441445E-02 (-0.1386439E-04) number of electron 184.0000066 magnetization augmentation part 6.0699083 magnetization Broyden mixing: rms(total) = 0.15877E-02 rms(broyden)= 0.15869E-02 rms(prec ) = 0.18513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6136 7.2597 3.3919 2.2082 1.8613 1.6960 1.6960 1.1057 1.1057 1.0124 1.0124 0.8601 0.8601 0.8863 0.8863 0.4479 0.4884 0.6528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.44687377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23200418 PAW double counting = 18759.21931111 -18614.55608606 entropy T*S EENTRO = 0.04050820 eigenvalues EBANDS = -2125.38795005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58514898 eV energy without entropy = -380.62565718 energy(sigma->0) = -380.59865171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1187954E-02 (-0.6413706E-05) number of electron 184.0000066 magnetization augmentation part 6.0699795 magnetization Broyden mixing: rms(total) = 0.18787E-02 rms(broyden)= 0.18728E-02 rms(prec ) = 0.21660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6928 7.8043 4.1372 2.4692 2.4692 1.5949 1.5949 0.9969 0.9969 1.0859 1.0859 1.1572 0.4479 0.4884 0.9001 0.9001 0.6505 0.8454 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.59786744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23060488 PAW double counting = 18759.44296294 -18614.77992921 entropy T*S EENTRO = 0.04060770 eigenvalues EBANDS = -2125.23665322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58633694 eV energy without entropy = -380.62694464 energy(sigma->0) = -380.59987284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9982190E-03 (-0.5856015E-05) number of electron 184.0000066 magnetization augmentation part 6.0698813 magnetization Broyden mixing: rms(total) = 0.85850E-03 rms(broyden)= 0.85164E-03 rms(prec ) = 0.99005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6906 8.0385 4.4757 2.4789 2.4789 1.4353 1.4353 1.2964 1.2964 1.2987 0.9564 0.9564 0.9925 0.9925 0.4479 0.4884 0.8715 0.6541 0.7637 0.7637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.69267613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22823483 PAW double counting = 18759.42300340 -18614.75983821 entropy T*S EENTRO = 0.04058069 eigenvalues EBANDS = -2125.14057715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58733516 eV energy without entropy = -380.62791584 energy(sigma->0) = -380.60086205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3873847E-03 (-0.1283586E-05) number of electron 184.0000066 magnetization augmentation part 6.0699424 magnetization Broyden mixing: rms(total) = 0.32622E-03 rms(broyden)= 0.32552E-03 rms(prec ) = 0.43188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 8.1639 4.8679 2.5108 2.5108 1.5385 1.5385 1.5173 1.5173 1.1641 1.1641 0.9829 0.9829 0.9911 0.9911 0.4479 0.4884 0.8127 0.8127 0.6519 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.71303992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22736731 PAW double counting = 18758.97604628 -18614.31285353 entropy T*S EENTRO = 0.04058250 eigenvalues EBANDS = -2125.11976260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58772254 eV energy without entropy = -380.62830504 energy(sigma->0) = -380.60125004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2819632E-03 (-0.1199568E-05) number of electron 184.0000066 magnetization augmentation part 6.0699826 magnetization Broyden mixing: rms(total) = 0.38841E-03 rms(broyden)= 0.38797E-03 rms(prec ) = 0.45900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7570 8.3425 5.2373 2.6261 2.6261 2.1180 2.1180 1.3436 1.3436 0.9621 0.9621 1.0223 1.0223 1.0787 1.0787 1.0694 0.4479 0.4884 0.8199 0.6525 0.7684 0.7684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.72939961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22693284 PAW double counting = 18758.72874767 -18614.06559570 entropy T*S EENTRO = 0.04057269 eigenvalues EBANDS = -2125.10319981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58800450 eV energy without entropy = -380.62857720 energy(sigma->0) = -380.60152873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1335396E-03 (-0.3594171E-06) number of electron 184.0000066 magnetization augmentation part 6.0699437 magnetization Broyden mixing: rms(total) = 0.18509E-03 rms(broyden)= 0.18392E-03 rms(prec ) = 0.22488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7755 8.6017 5.6476 3.1834 2.5486 1.8021 1.8021 1.4379 1.4379 1.1939 1.1939 0.9752 0.9752 1.1801 1.1801 0.4479 0.4884 0.6520 0.9297 0.9297 0.8899 0.7815 0.7815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.74842736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22718403 PAW double counting = 18758.59597479 -18613.93285981 entropy T*S EENTRO = 0.04058095 eigenvalues EBANDS = -2125.08452806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58813804 eV energy without entropy = -380.62871900 energy(sigma->0) = -380.60166503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6768718E-04 (-0.2796958E-06) number of electron 184.0000066 magnetization augmentation part 6.0699443 magnetization Broyden mixing: rms(total) = 0.13970E-03 rms(broyden)= 0.13949E-03 rms(prec ) = 0.16789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7916 8.5419 6.0595 3.4681 2.4701 2.3476 1.7646 1.7646 1.2591 1.2591 0.9630 0.9630 1.0929 1.0929 1.1647 1.0114 1.0114 0.4479 0.4884 0.9820 0.6519 0.8603 0.7718 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.75876459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22710050 PAW double counting = 18758.29579024 -18613.63265777 entropy T*S EENTRO = 0.04059144 eigenvalues EBANDS = -2125.07420296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58820573 eV energy without entropy = -380.62879717 energy(sigma->0) = -380.60173621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3155684E-04 (-0.1022792E-06) number of electron 184.0000066 magnetization augmentation part 6.0699498 magnetization Broyden mixing: rms(total) = 0.16899E-03 rms(broyden)= 0.16893E-03 rms(prec ) = 0.19096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8095 8.7160 6.2216 3.8154 2.6079 2.3919 1.5900 1.5900 1.3856 1.3856 1.3584 1.2154 1.2154 0.9701 0.9701 1.0622 1.0622 0.4479 0.4884 0.9406 0.9406 0.8564 0.6521 0.7718 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.76288057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22712693 PAW double counting = 18758.36072924 -18613.69761909 entropy T*S EENTRO = 0.04058673 eigenvalues EBANDS = -2125.07011794 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58823729 eV energy without entropy = -380.62882402 energy(sigma->0) = -380.60176620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2132375E-04 (-0.8759456E-07) number of electron 184.0000066 magnetization augmentation part 6.0699449 magnetization Broyden mixing: rms(total) = 0.75808E-04 rms(broyden)= 0.75084E-04 rms(prec ) = 0.87535E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8369 8.7765 6.5434 4.0993 2.5616 2.5616 1.9475 1.9475 1.4293 1.4293 1.2209 1.2209 1.2133 0.9620 0.9620 1.0691 1.0691 1.0049 1.0049 0.4479 0.4884 0.9354 0.6521 0.8290 0.7735 0.7735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.77069058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22711513 PAW double counting = 18758.41546541 -18613.75235632 entropy T*S EENTRO = 0.04058519 eigenvalues EBANDS = -2125.06231486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58825861 eV energy without entropy = -380.62884381 energy(sigma->0) = -380.60178701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1197272E-04 (-0.5516557E-07) number of electron 184.0000066 magnetization augmentation part 6.0699505 magnetization Broyden mixing: rms(total) = 0.95468E-04 rms(broyden)= 0.95407E-04 rms(prec ) = 0.10568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8488 8.8426 6.8083 4.5053 2.6769 2.6769 1.9571 1.9571 1.3224 1.3224 1.3821 1.3821 1.1765 1.1765 0.9665 0.9665 1.0275 1.0275 0.4479 0.4884 1.0305 0.9394 0.9394 0.6521 0.8444 0.7766 0.7766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.77405788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22710398 PAW double counting = 18758.45541948 -18613.79229821 entropy T*S EENTRO = 0.04058559 eigenvalues EBANDS = -2125.05896095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58827058 eV energy without entropy = -380.62885618 energy(sigma->0) = -380.60179912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5392576E-05 (-0.2325804E-07) number of electron 184.0000066 magnetization augmentation part 6.0699505 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15006.07223182 -Hartree energ DENC = -21367.77810942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22718054 PAW double counting = 18758.49986076 -18613.83674643 entropy T*S EENTRO = 0.04058432 eigenvalues EBANDS = -2125.05498317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58827598 eV energy without entropy = -380.62886030 energy(sigma->0) = -380.60180408 -------------------------------------------------------------------------------------------------------- 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 -57.4587 2 -57.3325 3 -57.9056 4 -57.6943 5 -57.6197 6 -58.0937 7 -92.9188 8 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-.199E+01 0.543E+01 -.438E+01 -.720E-04 0.200E-03 -.114E-03 ----------------------------------------------------------------------------------------------- 0.269E+02 -.473E+02 -.362E+02 -.298E-12 0.767E-12 -.853E-13 -.269E+02 0.473E+02 0.362E+02 0.113E-02 -.300E-02 -.524E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.60631 10.52324 5.01239 -0.040399 -0.025050 -0.030293 8.17151 7.91238 4.29363 -0.020577 -0.020229 -0.011009 4.26695 9.09637 3.53713 -0.032660 -0.031030 -0.018701 19.44223 12.85579 7.17180 0.470114 0.316751 0.290215 16.82626 11.73798 7.69273 -1.791579 -1.389751 -1.426379 17.70284 15.53389 7.16973 0.090672 -0.068877 -0.024682 8.21388 9.77770 4.38517 0.111420 0.007084 0.081319 5.20952 10.69190 3.80157 0.032607 -0.076551 0.087369 10.94050 10.76760 5.51349 -0.885971 -0.312838 -0.026431 13.38240 9.36943 5.24620 0.471554 1.749335 0.951861 11.36964 8.39280 7.42235 -0.233948 -0.214934 -0.227981 18.28878 11.59475 6.60162 -0.803273 -0.261298 -0.971476 19.16587 14.56096 6.48399 0.087523 0.007938 -0.009181 18.94190 8.45185 6.41403 0.095170 -0.108775 -0.529136 16.98243 6.43687 5.34970 -0.124776 -0.267940 -0.523844 16.83023 7.35420 8.28847 -0.429735 -0.358337 -0.909476 8.59489 10.40350 2.90362 -0.072624 0.055162 -0.074357 9.38585 10.22415 5.45948 -0.310549 0.043785 0.069404 5.94216 11.22943 2.39707 -0.107753 0.096871 -0.190744 4.14679 11.89689 4.22771 -0.213564 0.101092 0.054750 17.81407 11.73606 4.98186 0.508226 0.284462 0.594299 18.72181 10.02419 6.81312 0.419025 0.051604 0.104371 18.99879 14.31578 4.83339 0.089772 0.024362 0.131125 20.57067 15.42214 6.70837 0.019349 0.115430 -0.204091 11.89481 9.43586 6.12235 -0.091708 -0.227492 -0.235133 10.50947 9.16427 8.70683 0.168710 -0.060923 -0.111615 13.43439 11.23442 4.90053 5.444929 -1.844672 0.705685 17.55935 7.41896 6.65866 0.174816 0.482384 0.922293 17.90240 7.72868 9.54654 0.685383 0.061968 0.559336 18.00880 5.16702 4.75860 -0.239203 0.293782 0.073586 6.26455 9.94902 5.89009 -0.017019 0.010124 0.013762 6.85701 11.53647 5.37333 -0.016174 -0.005287 -0.003394 7.84377 10.84348 2.45077 0.048924 -0.043435 0.031502 8.01385 7.44487 5.27586 -0.014520 0.013647 0.044903 9.12194 7.52745 3.89318 -0.004260 0.029188 -0.012486 7.36842 7.57564 3.62048 -0.001588 -0.027937 -0.015132 3.47076 9.22301 2.78659 0.008093 -0.020590 0.006097 3.79825 8.74754 4.47234 0.014764 0.018890 -0.028928 4.93436 8.29403 3.18688 -0.011602 0.013848 -0.003747 5.37754 11.67524 1.74055 0.104861 -0.078155 0.119449 3.29283 11.64221 4.61246 0.081977 0.014899 -0.037320 11.42647 11.15398 4.17444 -0.546760 0.008959 -0.153683 10.95398 11.93481 6.45196 0.055376 -0.051644 0.003747 14.36139 8.63436 6.20862 -0.312884 0.556667 -0.621782 13.61051 8.81470 3.89541 -0.301791 -0.279225 -0.228845 10.43310 7.39298 6.81712 0.023523 -0.037188 0.231750 12.59057 7.73307 7.98214 -0.073974 0.065385 -0.020479 9.57340 9.51035 8.52066 -0.139018 0.021551 -0.017412 10.99297 9.79068 9.34483 0.056281 0.017248 0.048114 14.67378 11.24176 4.78429 -4.014791 0.734992 0.485664 13.22767 11.66194 5.85224 0.867398 -0.196993 -0.883602 19.14445 12.83415 8.24282 0.633302 0.189736 -0.149803 20.47825 12.53328 7.01921 0.295779 0.297064 0.163254 18.23868 12.49669 4.50701 -0.334221 -0.344739 0.427936 16.75597 11.69257 8.80029 0.368247 0.180987 -0.576255 16.65867 10.61846 7.29957 -1.256757 1.866482 0.985772 16.08429 12.48690 7.22298 0.634802 -1.265489 0.791766 17.67790 16.54376 6.72471 0.049298 -0.066113 0.015144 17.75996 15.65426 8.26408 0.029285 -0.018762 -0.034844 16.73356 15.06295 6.94273 0.086400 -0.065319 -0.013777 19.22968 15.05778 4.25517 0.001783 0.080939 -0.081907 20.56781 16.08872 7.40615 0.041434 0.204977 0.126302 19.26443 8.36539 4.94233 0.003580 -0.062505 0.216622 20.11554 8.05327 7.22980 0.064909 -0.194840 0.054557 15.72631 5.80060 5.84114 0.002792 -0.000995 0.020528 16.73003 7.30174 4.15584 0.012231 -0.054757 0.058954 15.72012 8.34353 8.42972 0.046431 -0.016378 -0.071351 16.30619 5.95655 8.44984 0.084122 0.145422 0.015980 18.06564 8.69843 9.80647 -0.012609 -0.034195 0.037560 18.70945 7.14845 9.78393 -0.180780 0.122094 -0.072031 18.75288 5.40413 4.11026 0.092655 0.013797 -0.075219 18.29794 4.41779 5.37666 0.059549 -0.165665 0.101553 ----------------------------------------------------------------------------------- total drift: 0.006199 -0.008191 -0.021741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.5882759765 eV energy without entropy= -380.6288602977 energy(sigma->0) = -380.60180408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.496 0.013 2.181 2 0.672 1.505 0.017 2.194 3 0.672 1.503 0.017 2.192 4 0.676 1.517 0.014 2.206 5 0.666 1.459 0.015 2.141 6 0.670 1.498 0.017 2.185 7 0.668 0.963 0.336 1.967 8 0.673 0.964 0.322 1.959 9 0.683 0.969 0.272 1.925 10 0.684 0.935 0.201 1.820 11 0.678 0.980 0.235 1.893 12 0.669 0.978 0.352 1.999 13 0.671 0.955 0.317 1.943 14 0.672 0.963 0.276 1.911 15 0.679 0.983 0.239 1.901 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.203 18 1.237 2.973 0.005 4.215 19 1.242 2.951 0.010 4.203 20 1.245 2.946 0.010 4.201 21 1.245 2.925 0.010 4.179 22 1.233 2.987 0.004 4.225 23 1.243 2.951 0.010 4.204 24 1.246 2.948 0.011 4.204 25 0.975 2.206 0.006 3.187 26 0.965 2.233 0.014 3.212 27 1.018 2.009 0.013 3.040 28 0.975 2.190 0.006 3.170 29 0.962 2.247 0.014 3.223 30 0.965 2.232 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 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 0.144 0.001 0.000 0.144 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.166 50 0.122 0.002 0.000 0.123 51 0.153 0.003 0.000 0.157 52 0.157 0.002 0.000 0.160 53 0.160 0.002 0.000 0.162 54 0.146 0.005 0.000 0.151 55 0.157 0.002 0.000 0.160 56 0.145 0.002 0.000 0.147 57 0.151 0.002 0.000 0.153 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.163 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.160 0.004 0.000 0.165 70 0.159 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.08 55.50 3.02 91.60 total amount of memory used by VASP MPI-rank0 562997. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7965. 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): 686.105 User time (sec): 617.193 System time (sec): 68.912 Elapsed time (sec): 687.733 Maximum memory used (kb): 1305116. Average memory used (kb): N/A Minor page faults: 374874 Major page faults: 0 Voluntary context switches: 12755