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 2024.09.28 23:05:56 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.546 0.582 0.484- 55 1.08 56 1.10 57 1.11 12 1.85 6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.363 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.474 0.365- 45 1.49 44 1.50 27 1.71 25 1.73 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.85 4 1.88 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.285 0.523 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.65 14 1.65 23 0.635 0.715 0.327- 61 0.97 13 1.68 24 0.687 0.767 0.453- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.473 0.554 0.371- 51 1.03 50 1.03 10 1.71 28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.73 30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.72 31 0.206 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.160- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.457 0.269- 10 1.49 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.326- 27 1.03 51 0.480 0.576 0.431- 27 1.03 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.98 55 0.546 0.572 0.555- 5 1.08 56 0.525 0.545 0.452- 5 1.10 57 0.531 0.632 0.472- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.555- 6 1.10 60 0.560 0.752 0.467- 6 1.10 61 0.644 0.753 0.289- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.645 0.418 0.334- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.613 0.221 0.364- 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) 0.218023920 0.526326310 0.330825840 0.270003070 0.396167040 0.281948120 0.139806500 0.455116920 0.232074060 0.642185480 0.639464460 0.481814920 0.546357110 0.581802270 0.484295260 0.592219480 0.776589490 0.481735620 0.271989210 0.489360430 0.289017410 0.171338930 0.534847810 0.249840960 0.363437380 0.538494440 0.365040370 0.452244110 0.473996000 0.365422560 0.377724040 0.421518500 0.489631030 0.602730950 0.575693720 0.434299850 0.639813910 0.726132530 0.437057480 0.632925730 0.422932550 0.430268970 0.568181180 0.321388920 0.359862550 0.562819060 0.367503270 0.554428060 0.284589990 0.522533510 0.191210330 0.311938410 0.509649370 0.359959270 0.195836420 0.560665810 0.155534050 0.135989810 0.595970010 0.276707020 0.600302400 0.583902070 0.324248760 0.622339780 0.500988260 0.458236830 0.635458380 0.715364750 0.326540750 0.687405250 0.767478170 0.452684050 0.398246170 0.475634520 0.406629640 0.348687610 0.459222650 0.574847540 0.473471050 0.553514730 0.370655930 0.587678790 0.370948780 0.448765070 0.598290570 0.386324850 0.642000700 0.603072670 0.258986760 0.322664180 0.206429590 0.497724380 0.389308000 0.225865700 0.577153140 0.355009630 0.259033770 0.542549150 0.160480250 0.264854220 0.373210950 0.347831090 0.301734230 0.377165410 0.255176810 0.243235920 0.379058350 0.237262180 0.113288310 0.461281900 0.182020120 0.124274230 0.437350880 0.294249280 0.162219350 0.415311020 0.208446200 0.177362570 0.583741850 0.112322170 0.107620800 0.583623940 0.302791590 0.379821360 0.558523780 0.275137870 0.362299650 0.597400940 0.426106030 0.476657140 0.421765700 0.418431660 0.454751780 0.456740830 0.269053510 0.346310520 0.372263680 0.449201020 0.417268990 0.387189540 0.528761000 0.317062590 0.475726380 0.563939600 0.364679570 0.489620250 0.618871790 0.497428450 0.568812770 0.325951290 0.479617990 0.576163160 0.430909210 0.638012300 0.641022500 0.554944920 0.676223850 0.620693930 0.469422840 0.612705600 0.626328820 0.302476040 0.545861840 0.571930410 0.555325250 0.524656230 0.544670050 0.452230260 0.531213040 0.631823220 0.472231040 0.591463350 0.827010480 0.452354670 0.594274650 0.782102880 0.554672340 0.560144320 0.752418440 0.466533500 0.643519900 0.752774110 0.288596770 0.687762610 0.802534410 0.497303070 0.644524210 0.417981210 0.333607390 0.672162920 0.402663320 0.485147620 0.526315220 0.289631160 0.392837340 0.559918250 0.364516040 0.280360770 0.525829120 0.416916350 0.561260430 0.545774960 0.298130930 0.566720280 0.604759740 0.434911460 0.656905750 0.625220130 0.357161160 0.655042320 0.627739500 0.269997760 0.278438460 0.612672030 0.221187450 0.363889570 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) 0.21802392 0.52632631 0.33082584 0.27000307 0.39616704 0.28194812 0.13980650 0.45511692 0.23207406 0.64218548 0.63946446 0.48181492 0.54635711 0.58180227 0.48429526 0.59221948 0.77658949 0.48173562 0.27198921 0.48936043 0.28901741 0.17133893 0.53484781 0.24984096 0.36343738 0.53849444 0.36504037 0.45224411 0.47399600 0.36542256 0.37772404 0.42151850 0.48963103 0.60273095 0.57569372 0.43429985 0.63981391 0.72613253 0.43705748 0.63292573 0.42293255 0.43026897 0.56818118 0.32138892 0.35986255 0.56281906 0.36750327 0.55442806 0.28458999 0.52253351 0.19121033 0.31193841 0.50964937 0.35995927 0.19583642 0.56066581 0.15553405 0.13598981 0.59597001 0.27670702 0.60030240 0.58390207 0.32424876 0.62233978 0.50098826 0.45823683 0.63545838 0.71536475 0.32654075 0.68740525 0.76747817 0.45268405 0.39824617 0.47563452 0.40662964 0.34868761 0.45922265 0.57484754 0.47347105 0.55351473 0.37065593 0.58767879 0.37094878 0.44876507 0.59829057 0.38632485 0.64200070 0.60307267 0.25898676 0.32266418 0.20642959 0.49772438 0.38930800 0.22586570 0.57715314 0.35500963 0.25903377 0.54254915 0.16048025 0.26485422 0.37321095 0.34783109 0.30173423 0.37716541 0.25517681 0.24323592 0.37905835 0.23726218 0.11328831 0.46128190 0.18202012 0.12427423 0.43735088 0.29424928 0.16221935 0.41531102 0.20844620 0.17736257 0.58374185 0.11232217 0.10762080 0.58362394 0.30279159 0.37982136 0.55852378 0.27513787 0.36229965 0.59740094 0.42610603 0.47665714 0.42176570 0.41843166 0.45475178 0.45674083 0.26905351 0.34631052 0.37226368 0.44920102 0.41726899 0.38718954 0.52876100 0.31706259 0.47572638 0.56393960 0.36467957 0.48962025 0.61887179 0.49742845 0.56881277 0.32595129 0.47961799 0.57616316 0.43090921 0.63801230 0.64102250 0.55494492 0.67622385 0.62069393 0.46942284 0.61270560 0.62632882 0.30247604 0.54586184 0.57193041 0.55532525 0.52465623 0.54467005 0.45223026 0.53121304 0.63182322 0.47223104 0.59146335 0.82701048 0.45235467 0.59427465 0.78210288 0.55467234 0.56014432 0.75241844 0.46653350 0.64351990 0.75277411 0.28859677 0.68776261 0.80253441 0.49730307 0.64452421 0.41798121 0.33360739 0.67216292 0.40266332 0.48514762 0.52631522 0.28963116 0.39283734 0.55991825 0.36451604 0.28036077 0.52582912 0.41691635 0.56126043 0.54577496 0.29813093 0.56672028 0.60475974 0.43491146 0.65690575 0.62522013 0.35716116 0.65504232 0.62773950 0.26999776 0.27843846 0.61267203 0.22118745 0.36388957 position of ions in cartesian coordinates (Angst): 6.54071760 10.52652620 4.96238760 8.10009210 7.92334080 4.22922180 4.19419500 9.10233840 3.48111090 19.26556440 12.78928920 7.22722380 16.39071330 11.63604540 7.26442890 17.76658440 15.53178980 7.22603430 8.15967630 9.78720860 4.33526115 5.14016790 10.69695620 3.74761440 10.90312140 10.76988880 5.47560555 13.56732330 9.47992000 5.48133840 11.33172120 8.43037000 7.34446545 18.08192850 11.51387440 6.51449775 19.19441730 14.52265060 6.55586220 18.98777190 8.45865100 6.45403455 17.04543540 6.42777840 5.39793825 16.88457180 7.35006540 8.31642090 8.53769970 10.45067020 2.86815495 9.35815230 10.19298740 5.39938905 5.87509260 11.21331620 2.33301075 4.07969430 11.91940020 4.15060530 18.00907200 11.67804140 4.86373140 18.67019340 10.01976520 6.87355245 19.06375140 14.30729500 4.89811125 20.62215750 15.34956340 6.79026075 11.94738510 9.51269040 6.09944460 10.46062830 9.18445300 8.62271310 14.20413150 11.07029460 5.55983895 17.63036370 7.41897560 6.73147605 17.94871710 7.72649700 9.63001050 18.09218010 5.17973520 4.83996270 6.19288770 9.95448760 5.83962000 6.77597100 11.54306280 5.32514445 7.77101310 10.85098300 2.40720375 7.94562660 7.46421900 5.21746635 9.05202690 7.54330820 3.82765215 7.29707760 7.58116700 3.55893270 3.39864930 9.22563800 2.73030180 3.72822690 8.74701760 4.41373920 4.86658050 8.30622040 3.12669300 5.32087710 11.67483700 1.68483255 3.22862400 11.67247880 4.54187385 11.39464080 11.17047560 4.12706805 10.86898950 11.94801880 6.39159045 14.29971420 8.43531400 6.27647490 13.64255340 9.13481660 4.03580265 10.38931560 7.44527360 6.73801530 12.51806970 7.74379080 7.93141500 9.51187770 9.51452760 8.45909400 10.94038710 9.79240500 9.28307685 14.92285350 11.37625540 4.88926935 14.38853970 11.52326320 6.46363815 19.14036900 12.82045000 8.32417380 20.28671550 12.41387860 7.04134260 18.38116800 12.52657640 4.53714060 16.37585520 11.43860820 8.32987875 15.73968690 10.89340100 6.78345390 15.93639120 12.63646440 7.08346560 17.74390050 16.54020960 6.78532005 17.82823950 15.64205760 8.32008510 16.80432960 15.04836880 6.99800250 19.30559700 15.05548220 4.32895155 20.63287830 16.05068820 7.45954605 19.33572630 8.35962420 5.00411085 20.16488760 8.05326640 7.27721430 15.78945660 5.79262320 5.89256010 16.79754750 7.29032080 4.20541155 15.77487360 8.33832700 8.41890645 16.37324880 5.96261860 8.50080420 18.14279220 8.69822920 9.85358625 18.75660390 7.14322320 9.82563480 18.83218500 5.39995520 4.17657690 18.38016090 4.42374900 5.45834355 -------------------------------------------------------------------------------------------------------- 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 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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 2400 Maximum index for augmentation-charges 1421 (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) : 0.1451633E+04 (-0.4423743E+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 = 15097.21667204 -Hartree energ DENC = -20612.68562581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47972284 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04109894 eigenvalues EBANDS = -1103.18657531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.63304701 eV energy without entropy = 1451.67414595 energy(sigma->0) = 1451.64674666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222119E+04 (-0.1146831E+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 = 15097.21667204 -Hartree energ DENC = -20612.68562581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47972284 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05838403 eigenvalues EBANDS = -2325.40488196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.51422333 eV energy without entropy = 229.45583930 energy(sigma->0) = 229.49476199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5900654E+03 (-0.5867106E+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 = 15097.21667204 -Hartree energ DENC = -20612.68562581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47972284 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04165309 eigenvalues EBANDS = -2915.45350646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.55113210 eV energy without entropy = -360.59278520 energy(sigma->0) = -360.56501647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7204556E+02 (-0.7176156E+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 = 15097.21667204 -Hartree energ DENC = -20612.68562581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47972284 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03998010 eigenvalues EBANDS = -2987.49739724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.59669588 eV energy without entropy = -432.63667598 energy(sigma->0) = -432.61002258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1628479E+01 (-0.1625695E+01) number of electron 183.9999950 magnetization augmentation part 8.2783524 magnetization Broyden mixing: rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01 rms(prec ) = 0.44187E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -20612.68562581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47972284 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04026536 eigenvalues EBANDS = -2989.12616155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.22517494 eV energy without entropy = -434.26544029 energy(sigma->0) = -434.23859672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569847E+02 (-0.1466810E+02) number of electron 183.9999953 magnetization augmentation part 6.3887829 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21040.11017732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65357101 PAW double counting = 10130.68230906 -9985.18467117 entropy T*S EENTRO = 0.05296897 eigenvalues EBANDS = -2536.07907938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.52670119 eV energy without entropy = -388.57967016 energy(sigma->0) = -388.54435752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456565E+01 (-0.1330591E+01) number of electron 183.9999953 magnetization augmentation part 6.1000739 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21183.64222418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.81536422 PAW double counting = 15044.11434179 -14899.34581934 entropy T*S EENTRO = 0.03798981 eigenvalues EBANDS = -2396.50816593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.07013598 eV energy without entropy = -385.10812580 energy(sigma->0) = -385.08279925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1435370E+01 (-0.2222357E+00) number of electron 183.9999952 magnetization augmentation part 6.1935668 magnetization Broyden mixing: rms(total) = 0.43282E+00 rms(broyden)= 0.43275E+00 rms(prec ) = 0.45195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2552 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21257.66750423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78728668 PAW double counting = 17286.03285306 -17141.47962710 entropy T*S EENTRO = 0.04060026 eigenvalues EBANDS = -2324.80675239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63476607 eV energy without entropy = -383.67536633 energy(sigma->0) = -383.64829949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5552304E+00 (-0.8898046E-01) number of electron 183.9999952 magnetization augmentation part 6.1672797 magnetization Broyden mixing: rms(total) = 0.12584E+00 rms(broyden)= 0.12571E+00 rms(prec ) = 0.14573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.2750 1.1580 0.9686 0.9686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21340.19024788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85964368 PAW double counting = 18950.25681176 -18806.00557930 entropy T*S EENTRO = 0.03824911 eigenvalues EBANDS = -2245.49679064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07953563 eV energy without entropy = -383.11778475 energy(sigma->0) = -383.09228534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5261205E-01 (-0.4722474E-01) number of electron 183.9999952 magnetization augmentation part 6.1580279 magnetization Broyden mixing: rms(total) = 0.79491E-01 rms(broyden)= 0.79383E-01 rms(prec ) = 0.96100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2485 2.2874 1.2469 0.8435 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21360.07010057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37255581 PAW double counting = 19022.71470761 -18878.43205056 entropy T*S EENTRO = 0.03211141 eigenvalues EBANDS = -2226.10252493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02692359 eV energy without entropy = -383.05903500 energy(sigma->0) = -383.03762739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3059115E-01 (-0.4473323E-02) number of electron 183.9999953 magnetization augmentation part 6.1546211 magnetization Broyden mixing: rms(total) = 0.67288E-01 rms(broyden)= 0.67228E-01 rms(prec ) = 0.83211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 2.2876 1.2557 0.8861 0.8861 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21372.48133819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63528902 PAW double counting = 19045.29952297 -18900.98280587 entropy T*S EENTRO = 0.04356256 eigenvalues EBANDS = -2213.96894056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99633243 eV energy without entropy = -383.03989499 energy(sigma->0) = -383.01085329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1464841E-01 (-0.8979787E-02) number of electron 183.9999952 magnetization augmentation part 6.1528057 magnetization Broyden mixing: rms(total) = 0.63834E-01 rms(broyden)= 0.63714E-01 rms(prec ) = 0.77446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2411 2.1739 2.1739 1.1155 1.1155 0.7781 0.7781 0.5524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21382.11385430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80618813 PAW double counting = 19042.22088571 -18897.87971729 entropy T*S EENTRO = 0.04683883 eigenvalues EBANDS = -2204.52040274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98168402 eV energy without entropy = -383.02852285 energy(sigma->0) = -382.99729696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2261011E-01 (-0.3409849E-02) number of electron 183.9999952 magnetization augmentation part 6.1516081 magnetization Broyden mixing: rms(total) = 0.72477E-01 rms(broyden)= 0.72417E-01 rms(prec ) = 0.83274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 2.3512 2.3512 1.1356 1.1356 0.9115 0.6829 0.6829 0.5367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21402.51724848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11846948 PAW double counting = 19009.97390479 -18865.56804694 entropy T*S EENTRO = 0.05238175 eigenvalues EBANDS = -2184.47691215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95907391 eV energy without entropy = -383.01145566 energy(sigma->0) = -382.97653449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) : 0.3216344E-02 (-0.1402780E-01) number of electron 183.9999952 magnetization augmentation part 6.1529589 magnetization Broyden mixing: rms(total) = 0.45601E-01 rms(broyden)= 0.45278E-01 rms(prec ) = 0.55138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 2.5039 2.5039 1.0980 1.0980 0.8763 0.8763 0.6259 0.6259 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21411.02078408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23866806 PAW double counting = 19001.57985943 -18857.15875846 entropy T*S EENTRO = 0.05421367 eigenvalues EBANDS = -2176.10743383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95585757 eV energy without entropy = -383.01007124 energy(sigma->0) = -382.97392879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2095220E-02 (-0.1204308E-02) number of electron 183.9999953 magnetization augmentation part 6.1499758 magnetization Broyden mixing: rms(total) = 0.40240E-01 rms(broyden)= 0.40175E-01 rms(prec ) = 0.46978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 2.5822 2.5822 1.0782 1.0782 1.0704 1.0704 0.5743 0.5743 0.6117 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21418.90342209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36074005 PAW double counting = 18999.27443070 -18854.84479035 entropy T*S EENTRO = 0.05038821 eigenvalues EBANDS = -2168.34948651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95376235 eV energy without entropy = -383.00415055 energy(sigma->0) = -382.97055842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2216236E-02 (-0.1025112E-02) number of electron 183.9999952 magnetization augmentation part 6.1483782 magnetization Broyden mixing: rms(total) = 0.30120E-01 rms(broyden)= 0.30057E-01 rms(prec ) = 0.37215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 3.1976 2.5022 1.1465 1.1465 1.0637 1.0637 0.9643 0.5916 0.5916 0.4757 0.3063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21424.19023079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41926571 PAW double counting = 18991.86761822 -18847.43229410 entropy T*S EENTRO = 0.05254508 eigenvalues EBANDS = -2163.13126035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95597858 eV energy without entropy = -383.00852367 energy(sigma->0) = -382.97349361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4398388E-02 (-0.1119879E-02) number of electron 183.9999952 magnetization augmentation part 6.1476355 magnetization Broyden mixing: rms(total) = 0.15828E-01 rms(broyden)= 0.15726E-01 rms(prec ) = 0.20297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 3.4049 2.4799 1.2916 1.2916 1.0225 1.0225 1.1397 0.9238 0.5922 0.5922 0.4321 0.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21434.06931276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52743229 PAW double counting = 18980.98119850 -18836.53352846 entropy T*S EENTRO = 0.05055352 eigenvalues EBANDS = -2153.37509771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96037697 eV energy without entropy = -383.01093050 energy(sigma->0) = -382.97722815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9328479E-02 (-0.7022612E-03) number of electron 183.9999952 magnetization augmentation part 6.1469846 magnetization Broyden mixing: rms(total) = 0.26843E-01 rms(broyden)= 0.26769E-01 rms(prec ) = 0.30980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 4.0563 2.4599 1.8862 1.1024 1.1024 1.1099 1.1099 0.8369 0.8369 0.6036 0.6036 0.4218 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21439.86347055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56819134 PAW double counting = 18974.43865820 -18829.98936494 entropy T*S EENTRO = 0.04996965 eigenvalues EBANDS = -2147.63206680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96970545 eV energy without entropy = -383.01967510 energy(sigma->0) = -382.98636200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9009896E-02 (-0.7677168E-03) number of electron 183.9999952 magnetization augmentation part 6.1476853 magnetization Broyden mixing: rms(total) = 0.87803E-02 rms(broyden)= 0.86357E-02 rms(prec ) = 0.10689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 4.5292 2.5075 1.6508 1.6508 1.0321 1.0321 1.1096 1.1096 0.9047 0.6039 0.6039 0.6540 0.4181 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21446.46771876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59797445 PAW double counting = 18967.07285043 -18822.61853103 entropy T*S EENTRO = 0.05102472 eigenvalues EBANDS = -2141.07269279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97871535 eV energy without entropy = -383.02974006 energy(sigma->0) = -382.99572358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5947596E-02 (-0.1406193E-03) number of electron 183.9999952 magnetization augmentation part 6.1479532 magnetization Broyden mixing: rms(total) = 0.99839E-02 rms(broyden)= 0.99710E-02 rms(prec ) = 0.11472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 5.3161 2.5245 2.1760 1.4885 1.0411 1.0411 1.1724 1.1724 0.6040 0.6040 0.8193 0.7290 0.7290 0.4206 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21449.14164852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60682177 PAW double counting = 18965.10974615 -18820.65400637 entropy T*S EENTRO = 0.05132364 eigenvalues EBANDS = -2138.41527725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98466294 eV energy without entropy = -383.03598659 energy(sigma->0) = -383.00177082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6050953E-02 (-0.5064839E-04) number of electron 183.9999952 magnetization augmentation part 6.1470171 magnetization Broyden mixing: rms(total) = 0.59741E-02 rms(broyden)= 0.59687E-02 rms(prec ) = 0.69627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 6.0029 2.7561 2.4379 1.3207 1.3207 1.2226 0.9773 0.9773 0.8824 0.8824 0.6051 0.6051 0.7368 0.7368 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21451.38287864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61386144 PAW double counting = 18967.50451787 -18823.04998254 entropy T*S EENTRO = 0.05105005 eigenvalues EBANDS = -2136.18565972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99071389 eV energy without entropy = -383.04176394 energy(sigma->0) = -383.00773058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4028069E-02 (-0.2217856E-04) number of electron 183.9999952 magnetization augmentation part 6.1471306 magnetization Broyden mixing: rms(total) = 0.28683E-02 rms(broyden)= 0.28613E-02 rms(prec ) = 0.35452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 6.5783 3.1023 2.4204 1.5504 1.5504 1.1091 1.1091 1.0836 0.9637 0.9637 0.6048 0.6048 0.7802 0.7802 0.6542 0.4203 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21452.42946403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61123569 PAW double counting = 18969.82080778 -18825.36649651 entropy T*S EENTRO = 0.05087965 eigenvalues EBANDS = -2135.14008219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99474196 eV energy without entropy = -383.04562162 energy(sigma->0) = -383.01170185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4424101E-02 (-0.2960089E-04) number of electron 183.9999952 magnetization augmentation part 6.1470335 magnetization Broyden mixing: rms(total) = 0.36817E-02 rms(broyden)= 0.36663E-02 rms(prec ) = 0.41647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 7.1610 3.4369 2.2464 2.2464 1.2821 1.2821 1.1746 1.1746 0.6048 0.6048 0.9073 0.9073 0.8803 0.8074 0.8074 0.7723 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.11494359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60554318 PAW double counting = 18972.58398460 -18828.13000129 entropy T*S EENTRO = 0.05061612 eigenvalues EBANDS = -2134.45274272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99916607 eV energy without entropy = -383.04978219 energy(sigma->0) = -383.01603811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2623751E-02 (-0.1437349E-04) number of electron 183.9999952 magnetization augmentation part 6.1471584 magnetization Broyden mixing: rms(total) = 0.13713E-02 rms(broyden)= 0.13654E-02 rms(prec ) = 0.15960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 7.5433 3.8756 2.3548 2.3548 1.4787 1.4787 1.1350 1.1350 0.9650 0.9650 0.6048 0.6048 0.9495 0.9495 0.7742 0.7742 0.6910 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.38799376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59983731 PAW double counting = 18973.81124623 -18829.35668838 entropy T*S EENTRO = 0.05076783 eigenvalues EBANDS = -2134.17733668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00178982 eV energy without entropy = -383.05255765 energy(sigma->0) = -383.01871243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1236761E-02 (-0.5972398E-05) number of electron 183.9999952 magnetization augmentation part 6.1471453 magnetization Broyden mixing: rms(total) = 0.12628E-02 rms(broyden)= 0.12606E-02 rms(prec ) = 0.14238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 7.7455 4.2607 2.4647 2.4647 1.4537 1.4537 1.2079 1.2079 0.6048 0.6048 0.9643 0.9643 1.0488 0.9561 0.9561 0.7640 0.7640 0.7048 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.50591500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59763154 PAW double counting = 18974.13468033 -18829.68013264 entropy T*S EENTRO = 0.05081535 eigenvalues EBANDS = -2134.05848380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00302658 eV energy without entropy = -383.05384193 energy(sigma->0) = -383.01996503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5751296E-03 (-0.2228781E-05) number of electron 183.9999952 magnetization augmentation part 6.1471116 magnetization Broyden mixing: rms(total) = 0.49133E-03 rms(broyden)= 0.48753E-03 rms(prec ) = 0.60646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6010 8.1191 4.6553 2.5612 2.5612 1.5807 1.5807 0.6048 0.6048 1.2144 1.2144 0.9663 0.9663 1.1089 1.1089 1.0003 0.7836 0.7836 0.7397 0.7397 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.54793184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59685376 PAW double counting = 18974.04770553 -18829.59323922 entropy T*S EENTRO = 0.05081380 eigenvalues EBANDS = -2134.01618139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00360171 eV energy without entropy = -383.05441551 energy(sigma->0) = -383.02053964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3279795E-03 (-0.1114321E-05) number of electron 183.9999952 magnetization augmentation part 6.1470714 magnetization Broyden mixing: rms(total) = 0.50237E-03 rms(broyden)= 0.50071E-03 rms(prec ) = 0.58547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6482 8.2689 5.1854 2.7494 2.7494 1.8586 1.8586 1.2284 1.2284 0.6048 0.6048 0.9701 0.9701 1.1320 1.0493 1.0493 0.8916 0.8916 0.7691 0.7691 0.7058 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.58565978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59657034 PAW double counting = 18973.91516048 -18829.46073749 entropy T*S EENTRO = 0.05076700 eigenvalues EBANDS = -2133.97840789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00392969 eV energy without entropy = -383.05469669 energy(sigma->0) = -383.02085202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2177364E-03 (-0.9175799E-06) number of electron 183.9999952 magnetization augmentation part 6.1470708 magnetization Broyden mixing: rms(total) = 0.46738E-03 rms(broyden)= 0.46579E-03 rms(prec ) = 0.52374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 8.4309 5.5000 2.6982 2.6982 1.8301 1.8301 1.3617 1.3617 1.1871 1.1871 0.6048 0.6048 0.9609 0.9609 1.0326 1.0326 0.8053 0.8053 0.8357 0.8357 0.7259 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.60536448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59643740 PAW double counting = 18973.54638001 -18829.09193007 entropy T*S EENTRO = 0.05079812 eigenvalues EBANDS = -2133.95884604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00414742 eV energy without entropy = -383.05494554 energy(sigma->0) = -383.02108013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6157261E-04 (-0.2665692E-06) number of electron 183.9999952 magnetization augmentation part 6.1470732 magnetization Broyden mixing: rms(total) = 0.26777E-03 rms(broyden)= 0.26766E-03 rms(prec ) = 0.30212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6500 8.4787 5.5546 2.7479 2.7479 1.9910 1.9910 1.4014 1.4014 1.2515 1.2515 0.6048 0.6048 0.9662 0.9662 1.0188 1.0188 0.8255 0.8255 0.9198 0.8002 0.8002 0.7052 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.61350139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59628558 PAW double counting = 18973.58303081 -18829.12863956 entropy T*S EENTRO = 0.05078798 eigenvalues EBANDS = -2133.95055005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00420900 eV energy without entropy = -383.05499697 energy(sigma->0) = -383.02113832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4799287E-04 (-0.1681086E-06) number of electron 183.9999952 magnetization augmentation part 6.1470782 magnetization Broyden mixing: rms(total) = 0.15236E-03 rms(broyden)= 0.15174E-03 rms(prec ) = 0.17591E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6958 8.6521 5.9693 3.3802 2.5456 2.0655 2.0655 1.6903 1.6903 1.1792 1.1792 0.6048 0.6048 1.2218 0.9643 0.9643 1.0347 1.0347 0.8227 0.8227 0.9179 0.7727 0.7727 0.7122 0.4205 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.62518326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59634345 PAW double counting = 18973.44731000 -18828.99292599 entropy T*S EENTRO = 0.05077683 eigenvalues EBANDS = -2133.93895567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00425699 eV energy without entropy = -383.05503382 energy(sigma->0) = -383.02118260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3098341E-04 (-0.1306365E-06) number of electron 183.9999952 magnetization augmentation part 6.1470713 magnetization Broyden mixing: rms(total) = 0.13179E-03 rms(broyden)= 0.13128E-03 rms(prec ) = 0.14957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7230 8.7055 6.3243 3.8822 2.4732 2.4732 1.9452 1.9452 1.2984 1.2984 1.2485 1.2485 0.6048 0.6048 0.9660 0.9660 1.1705 1.0443 1.0443 0.3065 0.4205 0.8661 0.8661 0.8144 0.8144 0.7258 0.7421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.63421492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59643207 PAW double counting = 18973.36682341 -18828.91244388 entropy T*S EENTRO = 0.05078058 eigenvalues EBANDS = -2133.93004287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00428797 eV energy without entropy = -383.05506855 energy(sigma->0) = -383.02121483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1708212E-04 (-0.7125272E-07) number of electron 183.9999952 magnetization augmentation part 6.1470727 magnetization Broyden mixing: rms(total) = 0.99838E-04 rms(broyden)= 0.99591E-04 rms(prec ) = 0.10907E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 8.7464 6.7091 4.2791 2.6226 2.6226 1.8320 1.6307 1.6307 1.4684 1.4684 0.6048 0.6048 1.1418 1.1418 0.9655 0.9655 1.0923 1.0923 0.3065 0.4205 0.9902 0.8186 0.8186 0.8518 0.8518 0.7148 0.7772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.64058268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59649030 PAW double counting = 18973.38498520 -18828.93060308 entropy T*S EENTRO = 0.05078677 eigenvalues EBANDS = -2133.92375921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00430505 eV energy without entropy = -383.05509182 energy(sigma->0) = -383.02123398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8377279E-05 (-0.4093452E-07) number of electron 183.9999952 magnetization augmentation part 6.1470727 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15097.21667204 -Hartree energ DENC = -21453.64302870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59648730 PAW double counting = 18973.42438659 -18828.97000329 entropy T*S EENTRO = 0.05078636 eigenvalues EBANDS = -2133.92131933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00431343 eV energy without entropy = -383.05509979 energy(sigma->0) = -383.02124222 -------------------------------------------------------------------------------------------------------- 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 -57.5770 2 -57.4156 3 -57.9577 4 -57.6516 5 -57.5336 6 -58.0347 7 -93.0619 8 -93.5144 9 -93.0508 10 -92.7815 11 -92.7423 12 -93.2028 13 -93.5879 14 -93.1205 15 -92.7967 16 -92.7556 17 -79.3591 18 -79.7110 19 -80.4220 20 -80.2398 21 -79.5718 22 -79.8104 23 -80.5143 24 -80.3091 25 -71.9671 26 -72.1562 27 -72.3351 28 -71.9007 29 -72.1170 30 -72.2734 31 -41.6938 32 -41.5992 33 -43.4053 34 -41.2081 35 -41.1645 36 -41.2731 37 -41.7544 38 -41.7898 39 -41.7233 40 -44.7514 41 -44.6872 42 -39.7446 43 -39.7255 44 -39.7385 45 -39.7669 46 -39.6917 47 -39.7592 48 -42.8658 49 -42.8856 50 -42.9180 51 -43.0946 52 -41.7683 53 -41.6892 54 -43.5713 55 -41.5777 56 -41.5897 57 -41.5496 58 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-5.8832 2.00000 89 -5.3573 2.06277 90 -5.3403 2.04861 91 -5.3142 2.00832 92 -5.2713 1.88030 93 -0.8369 -0.00000 94 -0.7555 -0.00000 95 -0.3817 -0.00000 96 -0.2788 -0.00000 97 -0.1816 -0.00000 98 -0.1085 -0.00000 99 -0.0377 -0.00000 100 0.0129 -0.00000 101 0.1581 -0.00000 102 0.2650 0.00000 103 0.2827 0.00000 104 0.3445 0.00000 105 0.3860 0.00000 106 0.4178 0.00000 107 0.5310 0.00000 108 0.5624 0.00000 109 0.5866 0.00000 110 0.6225 0.00000 111 0.6727 0.00000 112 0.6836 0.00000 113 0.6988 0.00000 114 0.7138 0.00000 115 0.7493 0.00000 116 0.7952 0.00000 117 0.8143 0.00000 118 0.8302 0.00000 119 0.8583 0.00000 120 0.8716 0.00000 121 0.9168 0.00000 122 0.9273 0.00000 123 0.9592 0.00000 124 1.0636 0.00000 125 1.0826 0.00000 126 1.0876 0.00000 127 1.1000 0.00000 128 1.1368 0.00000 129 1.1515 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.101 0.204 -0.036 0.015 0.032 -0.006 -3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 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 4918.61183 4455.46048 5723.13161 712.06028 -461.69879 1282.80703 Hartree 6863.26546 6597.58527 7992.79152 609.51372 -391.24056 1227.34223 E(xc) -723.99141 -724.48497 -724.20780 0.28200 -0.29509 0.08555 Local -13771.87460-13042.75554-15684.87775 -1314.42793 830.87379 -2511.91422 n-local -64.87347 -62.55797 -64.78686 -0.41867 -0.28613 -2.16663 augment 10.88732 10.18337 10.09566 -0.32080 1.45785 0.00082 Kinetic 2747.38939 2743.10266 2724.90614 -6.13253 21.46652 5.39686 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.8227431 -10.7039558 -10.1847318 0.5560758 0.2775932 1.5516389 in kB -1.3926024 -1.9055150 -1.8130829 0.0989924 0.0494171 0.2762223 external PRESSURE = -1.7037335 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 0.857E-04 -.469E-04 0.340E-04 0.615E+02 0.183E+03 0.283E+02 -.612E+02 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-.303E+02 -.576E+02 -.562E+02 0.316E+02 0.645E+02 0.579E+02 -.130E+01 -.689E+01 -.167E+01 0.297E-05 0.707E-04 0.271E-04 -.774E+02 0.581E+02 -.454E+02 0.832E+02 -.623E+02 0.469E+02 -.569E+01 0.419E+01 -.147E+01 0.474E-04 -.169E-04 0.198E-04 -.715E+02 0.124E+02 0.652E+02 0.766E+02 -.109E+02 -.699E+02 -.515E+01 -.152E+01 0.476E+01 0.625E-04 0.315E-04 -.577E-04 -.363E+02 0.840E+02 -.327E+02 0.382E+02 -.894E+02 0.370E+02 -.196E+01 0.537E+01 -.430E+01 0.145E-04 -.591E-04 0.529E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.603E+02 -.310E+02 0.128E-12 -.199E-12 -.114E-12 -.394E+02 0.603E+02 0.310E+02 -.160E-02 0.866E-03 0.148E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54072 10.52653 4.96239 0.008819 0.004277 -0.007554 8.10009 7.92334 4.22922 0.011490 0.002906 0.008140 4.19419 9.10234 3.48111 0.005019 -0.002235 0.000142 19.26556 12.78929 7.22722 0.042663 0.041469 0.018922 16.39071 11.63605 7.26443 0.094952 0.417045 -0.111552 17.76658 15.53179 7.22603 -0.002463 -0.008047 0.004803 8.15968 9.78721 4.33526 -0.023039 0.004792 -0.018514 5.14017 10.69696 3.74761 -0.003122 0.000319 -0.010253 10.90312 10.76989 5.47561 0.001948 0.020818 -0.014622 13.56732 9.47992 5.48134 -0.108083 -0.348642 -0.110031 11.33172 8.43037 7.34447 0.047442 -0.047679 -0.031862 18.08193 11.51387 6.51450 0.271053 0.038935 -0.064763 19.19442 14.52265 6.55586 -0.019095 -0.018375 -0.019894 18.98777 8.45865 6.45403 0.037240 0.078863 0.083389 17.04544 6.42778 5.39794 -0.057665 0.161398 0.090209 16.88457 7.35007 8.31642 0.194065 0.058967 0.332721 8.53770 10.45067 2.86815 0.002824 -0.026815 0.012688 9.35815 10.19299 5.39939 0.017724 0.009464 0.006692 5.87509 11.21332 2.33301 0.013744 -0.000948 0.021631 4.07969 11.91940 4.15061 0.015822 -0.005920 0.002301 18.00907 11.67804 4.86373 -0.070615 0.047642 0.105708 18.67019 10.01977 6.87355 0.032951 -0.083117 -0.023771 19.06375 14.30729 4.89811 0.003766 0.009543 -0.002264 20.62216 15.34956 6.79026 0.010323 0.022794 0.007794 11.94739 9.51269 6.09944 -0.193227 -0.030332 0.076638 10.46063 9.18445 8.62271 -0.051078 0.041606 0.043721 14.20413 11.07029 5.55984 -0.099366 0.583332 -0.297719 17.63036 7.41898 6.73148 -0.037996 -0.104256 -0.223221 17.94872 7.72650 9.63001 -0.233065 -0.064684 -0.201815 18.09218 5.17974 4.83996 0.109111 -0.115682 -0.044085 6.19289 9.95449 5.83962 -0.002515 -0.003417 0.001549 6.77597 11.54306 5.32514 0.004725 0.003321 -0.003214 7.77101 10.85098 2.40720 -0.008620 0.006291 -0.011455 7.94563 7.46422 5.21747 -0.000167 -0.003408 -0.008141 9.05203 7.54331 3.82765 -0.004692 -0.004456 0.004854 7.29708 7.58117 3.55893 -0.004322 0.000916 -0.001377 3.39865 9.22564 2.73030 -0.000141 0.003704 -0.000935 3.72823 8.74702 4.41374 -0.001867 0.002634 0.001323 4.86658 8.30622 3.12669 -0.003146 0.001711 0.002158 5.32088 11.67484 1.68483 -0.018679 0.013914 -0.016051 3.22862 11.67248 4.54187 -0.015446 -0.010609 0.010091 11.39464 11.17048 4.12707 -0.005811 -0.000777 0.009646 10.86899 11.94802 6.39159 0.005395 -0.013416 -0.005222 14.29971 8.43531 6.27647 -0.024801 0.102179 -0.060243 13.64255 9.13482 4.03580 -0.009763 -0.076377 -0.090527 10.38932 7.44527 6.73802 0.009504 0.016033 -0.000478 12.51807 7.74379 7.93142 -0.014731 0.012299 -0.015354 9.51188 9.51453 8.45909 0.011913 -0.007808 -0.001100 10.94039 9.79241 9.28308 -0.006141 -0.005825 -0.005714 14.92285 11.37626 4.88927 -0.346067 -0.168587 0.163765 14.38854 11.52326 6.46364 -0.660044 -0.117271 -0.622714 19.14037 12.82045 8.32417 0.004764 -0.005652 -0.029517 20.28672 12.41388 7.04134 0.040550 0.009580 -0.004461 18.38117 12.52658 4.53714 -0.030929 -0.049771 0.028179 16.37586 11.43861 8.32988 0.133537 -0.010702 0.567564 15.73969 10.89340 6.78345 0.691335 -0.130599 0.309302 15.93639 12.63646 7.08347 0.221067 -0.263141 0.111954 17.74390 16.54021 6.78532 0.000025 0.005088 -0.003851 17.82824 15.64206 8.32009 -0.001204 0.002882 0.003048 16.80433 15.04837 6.99800 0.007160 0.008509 0.002883 19.30560 15.05548 4.32895 -0.003806 -0.014981 0.006802 20.63288 16.05069 7.45955 0.001697 -0.003878 -0.007403 19.33573 8.35962 5.00411 -0.006580 0.000748 -0.012895 20.16489 8.05327 7.27721 -0.007586 0.013945 -0.013875 15.78946 5.79262 5.89256 0.020221 0.003690 -0.003053 16.79755 7.29032 4.20541 0.009486 -0.020781 0.031464 15.77487 8.33833 8.41891 -0.030767 0.021132 0.024003 16.37325 5.96262 8.50080 -0.014277 -0.025768 -0.009395 18.14279 8.69823 9.85359 0.021787 0.030077 0.008684 18.75660 7.14322 9.82563 0.064951 -0.023675 0.016809 18.83218 5.39996 4.17658 -0.028485 0.000498 0.009847 18.38016 4.42375 5.45834 -0.019670 0.014310 -0.020532 ----------------------------------------------------------------------------------- total drift: -0.047586 -0.010214 0.001819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0043134321 eV energy without entropy= -383.0550997913 energy(sigma->0) = -383.02124222 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.677 1.520 0.017 2.214 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.680 0.994 0.245 1.919 11 0.679 0.981 0.235 1.896 12 0.666 0.964 0.337 1.967 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.274 1.913 15 0.679 0.980 0.236 1.895 16 0.680 0.979 0.236 1.894 17 1.244 2.949 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.197 0.006 3.177 26 0.963 2.237 0.014 3.214 27 0.969 2.232 0.014 3.215 28 0.974 2.197 0.006 3.178 29 0.961 2.237 0.014 3.213 30 0.964 2.235 0.014 3.213 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.157 0.004 0.000 0.161 51 0.159 0.004 0.000 0.163 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.165 0.002 0.000 0.167 56 0.161 0.003 0.000 0.164 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.80 3.04 91.94 total amount of memory used by VASP MPI-rank0 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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): 693.693 User time (sec): 622.637 System time (sec): 71.057 Elapsed time (sec): 696.184 Maximum memory used (kb): 1305644. Average memory used (kb): N/A Minor page faults: 379531 Major page faults: 0 Voluntary context switches: 12509