vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:43:09 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 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.231 0.528 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.212 0.382 0.518- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.50 30 1.72 28 1.76 16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.69 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.615 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.64 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.450 0.593- 9 1.75 10 1.76 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.392- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.49 43 0.202 0.556 0.487- 9 1.49 44 0.183 0.368 0.714- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.523- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.11 54 0.540 0.664 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.799 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.50 66 0.514 0.357 0.357- 15 1.49 67 0.658 0.357 0.413- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.704 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 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) 0.360022470 0.551416240 0.413700690 0.355639290 0.439600620 0.559059760 0.452866090 0.481983180 0.394698190 0.630781440 0.641187480 0.349335120 0.598705850 0.546753570 0.501617420 0.643335510 0.746716410 0.502993110 0.336687050 0.524807070 0.524294740 0.421692330 0.562235540 0.409323700 0.231318810 0.527657550 0.558572260 0.189233430 0.441178580 0.700319440 0.212169370 0.381811750 0.517700800 0.587679350 0.578690470 0.386709860 0.625139480 0.729656300 0.385819530 0.582100690 0.453785030 0.246633040 0.550950870 0.319389900 0.313001770 0.649120090 0.350470070 0.314952940 0.349869180 0.581599930 0.600337530 0.281805560 0.523006050 0.517218300 0.434612780 0.597213790 0.508232500 0.434707660 0.613648600 0.326282850 0.537450800 0.614539960 0.381178920 0.588371220 0.514192720 0.319533630 0.570284480 0.744474490 0.374324170 0.652932610 0.779025630 0.315989190 0.211672820 0.449511050 0.592811290 0.206122140 0.403146420 0.407318430 0.138778280 0.480218590 0.720441850 0.594640760 0.375809690 0.289638420 0.690207390 0.396658220 0.263805130 0.527058690 0.276297660 0.226245990 0.350037230 0.515694520 0.361365010 0.344437870 0.599767550 0.396650710 0.379753980 0.599945610 0.590762590 0.346916900 0.401030880 0.509696880 0.339899640 0.425777930 0.622731750 0.391959240 0.438366520 0.569030940 0.488950100 0.491558050 0.391601320 0.443300380 0.457666050 0.331702630 0.446696510 0.446408880 0.449206620 0.465377890 0.611748990 0.514383900 0.466710120 0.616072810 0.315082390 0.229650230 0.571811780 0.638773810 0.202466770 0.555747460 0.486932700 0.182539470 0.368141510 0.714496930 0.220750210 0.470418530 0.766290590 0.255428600 0.345292060 0.523496230 0.174585900 0.337235110 0.544317700 0.233126990 0.417713190 0.371249630 0.178108080 0.426481100 0.385079030 0.137999300 0.529833490 0.735384750 0.110742560 0.466464070 0.686877540 0.664178690 0.622843210 0.368095090 0.630031630 0.641986280 0.275684390 0.539857770 0.663597580 0.376487940 0.630827420 0.520203680 0.504419210 0.572600580 0.511237280 0.521998600 0.599625390 0.587313220 0.551192100 0.638073040 0.799493830 0.521198770 0.678925930 0.735318680 0.512374550 0.624345990 0.716184650 0.550764060 0.559864480 0.790355340 0.371444660 0.670828390 0.814733530 0.341066760 0.534419470 0.451858160 0.217898230 0.611334310 0.469933570 0.169098160 0.570937650 0.268684750 0.374397660 0.514143770 0.357389360 0.356532810 0.658445150 0.356531550 0.412500860 0.653001690 0.279004660 0.286846210 0.703515040 0.437425530 0.294147220 0.693188780 0.399563730 0.196451210 0.504905750 0.299506470 0.185382720 0.544476960 0.240912540 0.192366180 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) 0.36002247 0.55141624 0.41370069 0.35563929 0.43960062 0.55905976 0.45286609 0.48198318 0.39469819 0.63078144 0.64118748 0.34933512 0.59870585 0.54675357 0.50161742 0.64333551 0.74671641 0.50299311 0.33668705 0.52480707 0.52429474 0.42169233 0.56223554 0.40932370 0.23131881 0.52765755 0.55857226 0.18923343 0.44117858 0.70031944 0.21216937 0.38181175 0.51770080 0.58767935 0.57869047 0.38670986 0.62513948 0.72965630 0.38581953 0.58210069 0.45378503 0.24663304 0.55095087 0.31938990 0.31300177 0.64912009 0.35047007 0.31495294 0.34986918 0.58159993 0.60033753 0.28180556 0.52300605 0.51721830 0.43461278 0.59721379 0.50823250 0.43470766 0.61364860 0.32628285 0.53745080 0.61453996 0.38117892 0.58837122 0.51419272 0.31953363 0.57028448 0.74447449 0.37432417 0.65293261 0.77902563 0.31598919 0.21167282 0.44951105 0.59281129 0.20612214 0.40314642 0.40731843 0.13877828 0.48021859 0.72044185 0.59464076 0.37580969 0.28963842 0.69020739 0.39665822 0.26380513 0.52705869 0.27629766 0.22624599 0.35003723 0.51569452 0.36136501 0.34443787 0.59976755 0.39665071 0.37975398 0.59994561 0.59076259 0.34691690 0.40103088 0.50969688 0.33989964 0.42577793 0.62273175 0.39195924 0.43836652 0.56903094 0.48895010 0.49155805 0.39160132 0.44330038 0.45766605 0.33170263 0.44669651 0.44640888 0.44920662 0.46537789 0.61174899 0.51438390 0.46671012 0.61607281 0.31508239 0.22965023 0.57181178 0.63877381 0.20246677 0.55574746 0.48693270 0.18253947 0.36814151 0.71449693 0.22075021 0.47041853 0.76629059 0.25542860 0.34529206 0.52349623 0.17458590 0.33723511 0.54431770 0.23312699 0.41771319 0.37124963 0.17810808 0.42648110 0.38507903 0.13799930 0.52983349 0.73538475 0.11074256 0.46646407 0.68687754 0.66417869 0.62284321 0.36809509 0.63003163 0.64198628 0.27568439 0.53985777 0.66359758 0.37648794 0.63082742 0.52020368 0.50441921 0.57260058 0.51123728 0.52199860 0.59962539 0.58731322 0.55119210 0.63807304 0.79949383 0.52119877 0.67892593 0.73531868 0.51237455 0.62434599 0.71618465 0.55076406 0.55986448 0.79035534 0.37144466 0.67082839 0.81473353 0.34106676 0.53441947 0.45185816 0.21789823 0.61133431 0.46993357 0.16909816 0.57093765 0.26868475 0.37439766 0.51414377 0.35738936 0.35653281 0.65844515 0.35653155 0.41250086 0.65300169 0.27900466 0.28684621 0.70351504 0.43742553 0.29414722 0.69318878 0.39956373 0.19645121 0.50490575 0.29950647 0.18538272 0.54447696 0.24091254 0.19236618 position of ions in cartesian coordinates (Angst): 10.80067410 11.02832480 6.20551035 10.66917870 8.79201240 8.38589640 13.58598270 9.63966360 5.92047285 18.92344320 12.82374960 5.24002680 17.96117550 10.93507140 7.52426130 19.30006530 14.93432820 7.54489665 10.10061150 10.49614140 7.86442110 12.65076990 11.24471080 6.13985550 6.93956430 10.55315100 8.37858390 5.67700290 8.82357160 10.50479160 6.36508110 7.63623500 7.76551200 17.63038050 11.57380940 5.80064790 18.75418440 14.59312600 5.78729295 17.46302070 9.07570060 3.69949560 16.52852610 6.38779800 4.69502655 19.47360270 7.00940140 4.72429410 10.49607540 11.63199860 9.00506295 8.45416680 10.46012100 7.75827450 13.03838340 11.94427580 7.62348750 13.04122980 12.27297200 4.89424275 16.12352400 12.29079920 5.71768380 17.65113660 10.28385440 4.79300445 17.10853440 14.88948980 5.61486255 19.58797830 15.58051260 4.73983785 6.35018460 8.99022100 8.89216935 6.18366420 8.06292840 6.10977645 4.16334840 9.60437180 10.80662775 17.83922280 7.51619380 4.34457630 20.70622170 7.93316440 3.95707695 15.81176070 5.52595320 3.39368985 10.50111690 10.31389040 5.42047515 10.33313610 11.99535100 5.94976065 11.39261940 11.99891220 8.86143885 10.40750700 8.02061760 7.64545320 10.19698920 8.51555860 9.34097625 11.75877720 8.76733040 8.53546410 14.66850300 9.83116100 5.87401980 13.29901140 9.15332100 4.97553945 13.40089530 8.92817760 6.73809930 13.96133670 12.23497980 7.71575850 14.00130360 12.32145620 4.72623585 6.88950690 11.43623560 9.58160715 6.07400310 11.11494920 7.30399050 5.47618410 7.36283020 10.71745395 6.62250630 9.40837060 11.49435885 7.66285800 6.90584120 7.85244345 5.23757700 6.74470220 8.16476550 6.99380970 8.35426380 5.56874445 5.34324240 8.52962200 5.77618545 4.13997900 10.59666980 11.03077125 3.32227680 9.32928140 10.30316310 19.92536070 12.45686420 5.52142635 18.90094890 12.83972560 4.13526585 16.19573310 13.27195160 5.64731910 18.92482260 10.40407360 7.56628815 17.17801740 10.22474560 7.82997900 17.98876170 11.74626440 8.26788150 19.14219120 15.98987660 7.81798155 20.36777790 14.70637360 7.68561825 18.73037970 14.32369300 8.26146090 16.79593440 15.80710680 5.57166990 20.12485170 16.29467060 5.11600140 16.03258410 9.03716320 3.26847345 18.34002930 9.39867140 2.53647240 17.12812950 5.37369500 5.61596490 15.42431310 7.14778720 5.34799215 19.75335450 7.13063100 6.18751290 19.59005070 5.58009320 4.30269315 21.10545120 8.74851060 4.41220830 20.79566340 7.99127460 2.94676815 15.14717250 5.99012940 2.78074080 16.33430880 4.81825080 2.88549270 -------------------------------------------------------------------------------------------------------- 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 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2384 Maximum index for augmentation-charges 4259 (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) : 0.1509832E+04 (-0.4352161E+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 = 15587.89062256 -Hartree energ DENC = -21106.08101445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85309562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00199854 eigenvalues EBANDS = -1041.67861551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.83204187 eV energy without entropy = 1509.83404041 energy(sigma->0) = 1509.83270805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255519E+04 (-0.1178543E+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 = 15587.89062256 -Hartree energ DENC = -21106.08101445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85309562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03281991 eigenvalues EBANDS = -2297.23197291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.31350292 eV energy without entropy = 254.28068301 energy(sigma->0) = 254.30256295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087517E+03 (-0.6046838E+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 = 15587.89062256 -Hartree energ DENC = -21106.08101445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85309562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02010451 eigenvalues EBANDS = -2905.97094496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.43818454 eV energy without entropy = -354.45828905 energy(sigma->0) = -354.44488605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7877392E+02 (-0.7844697E+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 = 15587.89062256 -Hartree energ DENC = -21106.08101445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85309562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03424829 eigenvalues EBANDS = -2984.75900950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21210530 eV energy without entropy = -433.24635359 energy(sigma->0) = -433.22352140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1859699E+01 (-0.1856569E+01) number of electron 183.9999933 magnetization augmentation part 8.2876455 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42576E+01 rms(prec ) = 0.44197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21106.08101445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85309562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03448653 eigenvalues EBANDS = -2986.61894671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07180427 eV energy without entropy = -435.10629080 energy(sigma->0) = -435.08329978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4587038E+02 (-0.1489165E+02) number of electron 183.9999950 magnetization augmentation part 6.4042208 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21532.07196733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16492138 PAW double counting = 10126.89048675 -9981.39614178 entropy T*S EENTRO = 0.04438770 eigenvalues EBANDS = -2534.96543511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20142023 eV energy without entropy = -389.24580793 energy(sigma->0) = -389.21621613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3442494E+01 (-0.1272092E+01) number of electron 183.9999951 magnetization augmentation part 6.1083856 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21672.56461112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.37751508 PAW double counting = 15044.96736834 -14900.20568084 entropy T*S EENTRO = 0.05331622 eigenvalues EBANDS = -2398.51916173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.75892588 eV energy without entropy = -385.81224210 energy(sigma->0) = -385.77669796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1402505E+01 (-0.3409556E+00) number of electron 183.9999951 magnetization augmentation part 6.2044825 magnetization Broyden mixing: rms(total) = 0.43447E+00 rms(broyden)= 0.43440E+00 rms(prec ) = 0.45315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 2.2391 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21742.32285850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30426884 PAW double counting = 17242.69431721 -17098.14952560 entropy T*S EENTRO = 0.02125626 eigenvalues EBANDS = -2331.03620760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.35642123 eV energy without entropy = -384.37767749 energy(sigma->0) = -384.36350665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5748288E+00 (-0.6980794E-01) number of electron 183.9999952 magnetization augmentation part 6.1782359 magnetization Broyden mixing: rms(total) = 0.96185E-01 rms(broyden)= 0.96114E-01 rms(prec ) = 0.11609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.2960 1.0074 1.0074 1.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21822.13729718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40436394 PAW double counting = 18900.56903370 -18756.32415298 entropy T*S EENTRO = 0.02703042 eigenvalues EBANDS = -2254.45289850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78159244 eV energy without entropy = -383.80862286 energy(sigma->0) = -383.79060258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5713469E-01 (-0.1536261E-01) number of electron 183.9999952 magnetization augmentation part 6.1643537 magnetization Broyden mixing: rms(total) = 0.83349E-01 rms(broyden)= 0.83228E-01 rms(prec ) = 0.99066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 2.2788 1.2499 0.9412 0.9412 0.7227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21845.15454897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08766011 PAW double counting = 19020.91631078 -18876.64247150 entropy T*S EENTRO = 0.02705659 eigenvalues EBANDS = -2232.09079293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72445775 eV energy without entropy = -383.75151434 energy(sigma->0) = -383.73347662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1457741E-01 (-0.1119809E-01) number of electron 183.9999952 magnetization augmentation part 6.1628961 magnetization Broyden mixing: rms(total) = 0.60854E-01 rms(broyden)= 0.60718E-01 rms(prec ) = 0.76603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 2.0723 1.8558 1.1179 1.1179 0.8787 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21852.92355892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21524412 PAW double counting = 19011.62909914 -18867.32024937 entropy T*S EENTRO = 0.02650934 eigenvalues EBANDS = -2224.46925282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70988035 eV energy without entropy = -383.73638969 energy(sigma->0) = -383.71871679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2578823E-01 (-0.1789961E-02) number of electron 183.9999952 magnetization augmentation part 6.1651530 magnetization Broyden mixing: rms(total) = 0.38533E-01 rms(broyden)= 0.38517E-01 rms(prec ) = 0.52688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.5821 2.5821 1.0768 1.0768 0.9310 0.6475 0.6475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21870.98297752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50813686 PAW double counting = 18981.80942591 -18837.42976651 entropy T*S EENTRO = 0.02674895 eigenvalues EBANDS = -2206.74798797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68409212 eV energy without entropy = -383.71084107 energy(sigma->0) = -383.69300844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1657137E-01 (-0.2658235E-02) number of electron 183.9999952 magnetization augmentation part 6.1611505 magnetization Broyden mixing: rms(total) = 0.20072E-01 rms(broyden)= 0.20000E-01 rms(prec ) = 0.30170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.6609 2.6609 1.1738 1.1738 1.0245 1.0245 0.6489 0.6489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21893.61240487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91668025 PAW double counting = 18970.13801507 -18825.71120546 entropy T*S EENTRO = 0.02574864 eigenvalues EBANDS = -2184.55668255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66752075 eV energy without entropy = -383.69326939 energy(sigma->0) = -383.67610363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8974824E-02 (-0.1776471E-02) number of electron 183.9999952 magnetization augmentation part 6.1557968 magnetization Broyden mixing: rms(total) = 0.16106E-01 rms(broyden)= 0.16089E-01 rms(prec ) = 0.22556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 3.2224 2.5051 1.2208 1.2208 1.0210 1.0210 0.9617 0.6499 0.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21906.25401920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07814240 PAW double counting = 18957.49346119 -18813.06756597 entropy T*S EENTRO = 0.02684835 eigenvalues EBANDS = -2172.08569051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67649558 eV energy without entropy = -383.70334393 energy(sigma->0) = -383.68544503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6775939E-02 (-0.4588742E-03) number of electron 183.9999952 magnetization augmentation part 6.1573469 magnetization Broyden mixing: rms(total) = 0.11754E-01 rms(broyden)= 0.11734E-01 rms(prec ) = 0.16509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 3.5171 2.4223 1.8340 1.1831 1.1831 1.0685 1.0685 0.9373 0.6184 0.6184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21913.70086073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12972919 PAW double counting = 18938.37842911 -18793.93527048 entropy T*S EENTRO = 0.02587986 eigenvalues EBANDS = -2164.71350662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68327152 eV energy without entropy = -383.70915138 energy(sigma->0) = -383.69189814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1245840E-01 (-0.3244413E-03) number of electron 183.9999952 magnetization augmentation part 6.1577822 magnetization Broyden mixing: rms(total) = 0.63708E-02 rms(broyden)= 0.63675E-02 rms(prec ) = 0.95981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5784 5.0165 2.4642 2.4642 1.1247 1.1247 1.0034 1.0034 0.9519 0.9519 0.6291 0.6291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21921.35649817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18406549 PAW double counting = 18934.21184514 -18789.76620705 entropy T*S EENTRO = 0.02561424 eigenvalues EBANDS = -2157.12687773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69572992 eV energy without entropy = -383.72134416 energy(sigma->0) = -383.70426800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8134030E-02 (-0.1797829E-03) number of electron 183.9999952 magnetization augmentation part 6.1575657 magnetization Broyden mixing: rms(total) = 0.50096E-02 rms(broyden)= 0.50033E-02 rms(prec ) = 0.65418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 5.6243 2.6383 2.4277 1.2054 1.2054 1.2137 1.0410 1.0410 0.9139 0.9139 0.6302 0.6302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21927.00011974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21125960 PAW double counting = 18925.49914326 -18781.04942125 entropy T*S EENTRO = 0.02559172 eigenvalues EBANDS = -2151.52264570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70386395 eV energy without entropy = -383.72945566 energy(sigma->0) = -383.71239452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7608736E-02 (-0.1307861E-03) number of electron 183.9999952 magnetization augmentation part 6.1568696 magnetization Broyden mixing: rms(total) = 0.48514E-02 rms(broyden)= 0.48476E-02 rms(prec ) = 0.57345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6262 5.9671 2.8032 2.3730 1.3179 1.2808 1.2808 0.9931 0.9931 0.9848 0.9848 0.9074 0.6275 0.6275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21928.74467356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21089802 PAW double counting = 18929.50624746 -18785.05741005 entropy T*S EENTRO = 0.02560530 eigenvalues EBANDS = -2149.78446801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71147268 eV energy without entropy = -383.73707798 energy(sigma->0) = -383.72000778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6166251E-02 (-0.4413408E-04) number of electron 183.9999952 magnetization augmentation part 6.1566395 magnetization Broyden mixing: rms(total) = 0.20771E-02 rms(broyden)= 0.20738E-02 rms(prec ) = 0.28864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6969 6.7166 3.0665 2.2785 2.0973 1.0307 1.0307 1.2588 1.2588 0.9819 0.9819 0.8997 0.8997 0.6278 0.6278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21929.47103327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20095774 PAW double counting = 18934.55529499 -18790.10543106 entropy T*S EENTRO = 0.02544932 eigenvalues EBANDS = -2149.05520482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71763893 eV energy without entropy = -383.74308825 energy(sigma->0) = -383.72612204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4229202E-02 (-0.3258671E-04) number of electron 183.9999952 magnetization augmentation part 6.1570064 magnetization Broyden mixing: rms(total) = 0.17266E-02 rms(broyden)= 0.17252E-02 rms(prec ) = 0.21673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7534 7.4003 3.6534 2.3598 2.3598 0.9794 0.9794 1.1871 1.1871 1.1515 1.0275 1.0275 0.6276 0.6276 0.8668 0.8668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.07986742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19355044 PAW double counting = 18936.78959648 -18792.33834098 entropy T*S EENTRO = 0.02543773 eigenvalues EBANDS = -2148.44457255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72186814 eV energy without entropy = -383.74730587 energy(sigma->0) = -383.73034738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2594510E-02 (-0.1452841E-04) number of electron 183.9999952 magnetization augmentation part 6.1569270 magnetization Broyden mixing: rms(total) = 0.10273E-02 rms(broyden)= 0.10269E-02 rms(prec ) = 0.13057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7707 7.6276 3.9160 2.4490 2.4490 1.3634 1.3634 1.0075 1.0075 0.6276 0.6276 1.0289 1.0289 1.0257 0.9257 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.31515562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18942471 PAW double counting = 18938.72018144 -18794.26905194 entropy T*S EENTRO = 0.02538972 eigenvalues EBANDS = -2148.20757911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72446264 eV energy without entropy = -383.74985236 energy(sigma->0) = -383.73292588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1137147E-02 (-0.6442983E-05) number of electron 183.9999952 magnetization augmentation part 6.1568165 magnetization Broyden mixing: rms(total) = 0.88021E-03 rms(broyden)= 0.87961E-03 rms(prec ) = 0.10545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7730 7.7832 4.1597 2.5029 2.5029 1.5452 1.5452 0.9772 0.9772 1.2018 0.9697 0.9697 0.6276 0.6276 0.9987 0.9987 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.31617210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18689475 PAW double counting = 18937.43309782 -18792.98185019 entropy T*S EENTRO = 0.02537697 eigenvalues EBANDS = -2148.20527521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72559979 eV energy without entropy = -383.75097676 energy(sigma->0) = -383.73405878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6674587E-03 (-0.1962502E-05) number of electron 183.9999952 magnetization augmentation part 6.1567851 magnetization Broyden mixing: rms(total) = 0.50062E-03 rms(broyden)= 0.50047E-03 rms(prec ) = 0.63063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8465 8.3073 4.8719 2.6423 2.6423 2.0756 0.9899 0.9899 1.2257 1.2257 1.1084 1.1084 0.9751 0.9751 0.6276 0.6276 1.0441 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.32863944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18646814 PAW double counting = 18936.60313874 -18792.15203915 entropy T*S EENTRO = 0.02537507 eigenvalues EBANDS = -2148.19289876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72626725 eV energy without entropy = -383.75164232 energy(sigma->0) = -383.73472561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4054116E-03 (-0.2572686E-05) number of electron 183.9999952 magnetization augmentation part 6.1568074 magnetization Broyden mixing: rms(total) = 0.30364E-03 rms(broyden)= 0.30302E-03 rms(prec ) = 0.38014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8329 8.3271 5.2357 2.8085 2.5629 1.7571 0.9831 0.9831 1.3722 1.3028 1.3028 1.0905 1.0905 0.6276 0.6276 1.0078 1.0078 0.9926 0.8724 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.33998242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18606196 PAW double counting = 18936.19463259 -18791.74357293 entropy T*S EENTRO = 0.02536631 eigenvalues EBANDS = -2148.18150633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72667266 eV energy without entropy = -383.75203897 energy(sigma->0) = -383.73512810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1232638E-03 (-0.3565068E-06) number of electron 183.9999952 magnetization augmentation part 6.1568178 magnetization Broyden mixing: rms(total) = 0.20868E-03 rms(broyden)= 0.20858E-03 rms(prec ) = 0.26879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8658 8.5410 5.4187 2.9171 2.5875 1.9383 1.9383 0.9912 0.9912 1.4135 1.1374 1.1374 0.6276 0.6276 1.1971 0.9714 0.9714 1.0612 1.0612 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.32874609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18576367 PAW double counting = 18936.35002352 -18791.89896074 entropy T*S EENTRO = 0.02535793 eigenvalues EBANDS = -2148.19256237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72679593 eV energy without entropy = -383.75215385 energy(sigma->0) = -383.73524857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1194498E-03 (-0.3887971E-06) number of electron 183.9999952 magnetization augmentation part 6.1568096 magnetization Broyden mixing: rms(total) = 0.13914E-03 rms(broyden)= 0.13905E-03 rms(prec ) = 0.17073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8703 8.6235 5.7782 3.2570 2.4297 2.4297 1.5469 1.5469 0.9911 0.9911 1.1786 1.1786 0.6276 0.6276 1.1478 1.1478 1.0027 1.0027 1.0077 1.0077 0.8766 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.33750369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18600640 PAW double counting = 18936.39383886 -18791.94285335 entropy T*S EENTRO = 0.02535123 eigenvalues EBANDS = -2148.18408299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72691538 eV energy without entropy = -383.75226661 energy(sigma->0) = -383.73536579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3625377E-04 (-0.1605948E-06) number of electron 183.9999952 magnetization augmentation part 6.1568046 magnetization Broyden mixing: rms(total) = 0.10141E-03 rms(broyden)= 0.10136E-03 rms(prec ) = 0.12309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 8.7061 6.1480 3.6396 2.5431 2.5431 1.6500 1.6500 1.4031 1.4031 0.9909 0.9909 1.1851 1.1851 0.6276 0.6276 0.9919 0.9919 0.9629 0.9629 0.9071 0.9071 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.33738332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18615960 PAW double counting = 18936.36901055 -18791.91804080 entropy T*S EENTRO = 0.02534942 eigenvalues EBANDS = -2148.18437523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72695163 eV energy without entropy = -383.75230105 energy(sigma->0) = -383.73540144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2963426E-04 (-0.1247835E-06) number of electron 183.9999952 magnetization augmentation part 6.1568025 magnetization Broyden mixing: rms(total) = 0.78595E-04 rms(broyden)= 0.78548E-04 rms(prec ) = 0.89765E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8969 8.8459 6.3631 4.0517 2.5463 2.5463 1.9010 1.3570 1.3570 0.9906 0.9906 1.2311 1.2311 1.1379 1.1379 0.6276 0.6276 1.0123 1.0123 1.0007 1.0007 0.9105 0.9105 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.33253756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18615869 PAW double counting = 18936.41760005 -18791.96659614 entropy T*S EENTRO = 0.02534746 eigenvalues EBANDS = -2148.18928193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72698126 eV energy without entropy = -383.75232873 energy(sigma->0) = -383.73543042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6585193E-05 (-0.4879874E-07) number of electron 183.9999952 magnetization augmentation part 6.1568025 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15587.89062256 -Hartree energ DENC = -21930.33167343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18605712 PAW double counting = 18936.38421233 -18791.93317291 entropy T*S EENTRO = 0.02534757 eigenvalues EBANDS = -2148.19008669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72698785 eV energy without entropy = -383.75233542 energy(sigma->0) = -383.73543704 -------------------------------------------------------------------------------------------------------- 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 -57.2434 2 -57.2468 3 -57.4178 4 -58.0090 5 -57.9228 6 -58.3170 7 -92.8795 8 -92.9763 9 -93.0403 10 -92.8068 11 -92.7754 12 -93.6367 13 -93.8942 14 -93.4982 15 -93.1778 16 -93.2555 17 -79.1962 18 -79.6362 19 -79.9250 20 -79.5509 21 -80.0908 22 -80.2045 23 -80.8446 24 -80.5737 25 -71.9180 26 -72.1425 27 -72.2919 28 -72.3229 29 -72.7583 30 -72.6174 31 -41.3472 32 -41.2632 33 -43.2897 34 -41.0600 35 -41.0220 36 -41.0928 37 -41.2443 38 -41.2280 39 -41.2244 40 -44.2399 41 -43.7680 42 -39.8257 43 -39.7339 44 -39.8548 45 -39.8386 46 -39.7543 47 -39.8011 48 -42.8735 49 -42.8842 50 -42.9934 51 -43.0049 52 -42.1054 53 -42.0306 54 -43.9727 55 -41.7170 56 -41.6769 57 -41.7538 58 -42.1295 59 -42.1008 60 -42.0786 61 -45.1475 62 -44.9920 63 -40.2407 64 -40.2079 65 -40.2177 66 -40.1813 67 -40.1834 68 -40.1828 69 -43.4866 70 -43.4559 71 -43.3173 72 -43.3380 E-fermi : -5.1475 XC(G=0): -1.0332 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3655 2.00000 2 -24.8388 2.00000 3 -24.6050 2.00000 4 -24.4257 2.00000 5 -24.0948 2.00000 6 -23.9360 2.00000 7 -23.8149 2.00000 8 -23.4026 2.00000 9 -20.9390 2.00000 10 -20.7464 2.00000 11 -20.4690 2.00000 12 -20.2949 2.00000 13 -19.9648 2.00000 14 -19.4890 2.00000 15 -17.6122 2.00000 16 -17.1420 2.00000 17 -16.8167 2.00000 18 -16.7434 2.00000 19 -16.3368 2.00000 20 -16.0068 2.00000 21 -14.1934 2.00000 22 -13.7788 2.00000 23 -13.4415 2.00000 24 -13.1380 2.00000 25 -12.9202 2.00000 26 -12.7587 2.00000 27 -12.7329 2.00000 28 -12.6807 2.00000 29 -12.1241 2.00000 30 -12.1176 2.00000 31 -11.8948 2.00000 32 -11.7702 2.00000 33 -11.7373 2.00000 34 -11.4727 2.00000 35 -11.3761 2.00000 36 -11.2844 2.00000 37 -10.9919 2.00000 38 -10.5723 2.00000 39 -10.3968 2.00000 40 -10.3596 2.00000 41 -10.1784 2.00000 42 -10.0510 2.00000 43 -9.9732 2.00000 44 -9.8165 2.00000 45 -9.7928 2.00000 46 -9.7221 2.00000 47 -9.6312 2.00000 48 -9.5558 2.00000 49 -9.5352 2.00000 50 -9.4900 2.00000 51 -9.3721 2.00000 52 -9.2272 2.00000 53 -9.1670 2.00000 54 -9.1050 2.00000 55 -8.9921 2.00000 56 -8.9273 2.00000 57 -8.8949 2.00000 58 -8.8805 2.00000 59 -8.7831 2.00000 60 -8.5773 2.00000 61 -8.4826 2.00000 62 -8.4388 2.00000 63 -8.4313 2.00000 64 -8.3253 2.00000 65 -8.2446 2.00000 66 -8.2101 2.00000 67 -7.9860 2.00000 68 -7.9337 2.00000 69 -7.8201 2.00000 70 -7.7577 2.00000 71 -7.5947 2.00000 72 -7.5850 2.00000 73 -7.5034 2.00000 74 -7.4166 2.00000 75 -7.3351 2.00000 76 -7.2485 2.00000 77 -7.2025 2.00000 78 -7.1260 2.00000 79 -7.0902 2.00000 80 -6.9342 2.00000 81 -6.7060 2.00000 82 -6.5435 2.00000 83 -6.5154 2.00000 84 -6.4778 2.00000 85 -6.4011 2.00000 86 -6.2826 2.00000 87 -6.0437 2.00000 88 -5.8868 2.00000 89 -5.7310 2.00029 90 -5.7259 2.00034 91 -5.3606 2.06135 92 -5.2929 1.93801 93 -1.0935 -0.00000 94 -0.6725 -0.00000 95 -0.4565 -0.00000 96 -0.4317 -0.00000 97 -0.3010 -0.00000 98 -0.2191 -0.00000 99 -0.1001 -0.00000 100 0.0600 -0.00000 101 0.0775 -0.00000 102 0.1021 -0.00000 103 0.1422 -0.00000 104 0.2814 0.00000 105 0.2987 0.00000 106 0.3548 0.00000 107 0.3887 0.00000 108 0.4585 0.00000 109 0.5078 0.00000 110 0.5134 0.00000 111 0.5458 0.00000 112 0.6102 0.00000 113 0.6287 0.00000 114 0.6737 0.00000 115 0.7076 0.00000 116 0.7213 0.00000 117 0.7578 0.00000 118 0.8019 0.00000 119 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-0.027 -0.017 -3.082 1.332 -0.042 0.141 0.082 -0.004 0.015 0.009 0.058 -0.042 1.593 -0.001 0.000 0.139 0.005 -0.003 -0.175 0.141 -0.001 1.597 -0.006 0.005 0.129 0.003 -0.111 0.082 0.000 -0.006 1.596 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4828.91218 5211.07468 5547.89134 1997.91886 932.11395 -2156.08280 Hartree 6594.65232 7278.94041 8056.72893 1726.89216 760.17980 -1977.13700 E(xc) -723.03111 -723.76220 -724.94133 0.69849 0.41298 -0.19422 Local -13357.79008-14466.91764-15641.00156 -3698.09124 -1665.20926 4138.17239 n-local -65.01311 -63.07811 -66.71458 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7.64545 -0.003273 0.005493 0.001294 10.19699 8.51556 9.34098 -0.005563 0.002125 -0.001346 11.75878 8.76733 8.53546 0.014784 -0.002075 0.005304 14.66850 9.83116 5.87402 0.002396 -0.008939 0.008344 13.29901 9.15332 4.97554 -0.002691 -0.004430 0.004007 13.40090 8.92818 6.73810 -0.006452 0.002585 0.002908 13.96134 12.23498 7.71576 0.002910 -0.005492 0.005218 14.00130 12.32146 4.72624 0.013704 -0.008421 0.001412 6.88951 11.43624 9.58161 0.011356 0.029438 0.011542 6.07400 11.11495 7.30399 0.002189 0.018669 -0.018044 5.47618 7.36283 10.71745 0.008730 -0.021693 0.007747 6.62251 9.40837 11.49436 0.013680 0.004615 0.019253 7.66286 6.90584 7.85244 0.017599 -0.019405 -0.006465 5.23758 6.74470 8.16477 -0.011147 -0.008573 0.005473 6.99381 8.35426 5.56874 -0.004386 0.005968 0.009176 5.34324 8.52962 5.77619 0.023330 -0.004896 0.011089 4.13998 10.59667 11.03077 0.007534 -0.006692 -0.004423 3.32228 9.32928 10.30316 0.023847 0.002926 0.009140 19.92536 12.45686 5.52143 0.001243 -0.001719 0.000143 18.90095 12.83973 4.13527 -0.004107 0.001268 -0.002245 16.19573 13.27195 5.64732 0.003561 0.012764 0.000930 18.92482 10.40407 7.56629 -0.007660 0.001730 0.002988 17.17802 10.22475 7.82998 -0.006873 0.004684 0.001870 17.98876 11.74626 8.26788 -0.009477 -0.000075 -0.008818 19.14219 15.98988 7.81798 0.000502 -0.003527 -0.002794 20.36778 14.70637 7.68562 0.002412 -0.002405 -0.000572 18.73038 14.32369 8.26146 -0.000123 -0.001462 0.000375 16.79593 15.80711 5.57167 -0.000697 -0.014914 0.001414 20.12485 16.29467 5.11600 -0.005538 -0.005563 -0.002850 16.03258 9.03716 3.26847 0.015345 -0.014379 0.000556 18.34003 9.39867 2.53647 -0.011819 -0.009067 0.014742 17.12813 5.37369 5.61596 -0.012784 0.017480 -0.031607 15.42431 7.14779 5.34799 0.034026 -0.026449 -0.033378 19.75335 7.13063 6.18751 -0.009964 0.005457 -0.011349 19.59005 5.58009 4.30269 -0.002300 0.020236 0.001013 21.10545 8.74851 4.41221 0.009881 0.001511 -0.002111 20.79566 7.99127 2.94677 0.005383 0.005820 -0.014967 15.14717 5.99013 2.78074 -0.047805 0.017096 -0.028929 16.33431 4.81825 2.88549 0.030481 -0.051787 -0.030117 ----------------------------------------------------------------------------------- total drift: -0.025853 -0.003571 -0.014928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7269878487 eV energy without entropy= -383.7523354190 energy(sigma->0) = -383.73543704 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.958 0.333 1.958 8 0.673 0.961 0.316 1.950 9 0.673 0.964 0.273 1.910 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.955 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.279 1.916 15 0.678 0.982 0.236 1.897 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.238 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 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 0.152 0.006 0.000 0.158 42 0.152 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 305.997 User time (sec): 301.411 System time (sec): 4.586 Elapsed time (sec): 306.380 Maximum memory used (kb): 2870376. Average memory used (kb): N/A Minor page faults: 230754 Major page faults: 0 Voluntary context switches: 4448