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 22:25:51 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 0.200 0.530 0.301- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.252 0.399 0.253- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.122 0.458 0.203- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.660 0.636 0.511- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.564 0.578 0.512- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.610 0.773 0.511- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.254 0.493 0.260- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.153 0.538 0.221- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.345 0.542 0.336- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.435 0.477 0.337- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.360 0.425 0.460- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.621 0.572 0.463- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.658 0.723 0.466- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.651 0.420 0.460- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.586 0.318 0.389- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.581 0.364 0.584- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.267 0.526 0.162- 33 0.98 7 1.65 18 0.294 0.513 0.331- 9 1.65 7 1.65 19 0.178 0.564 0.126- 40 0.97 8 1.68 20 0.118 0.599 0.247- 41 0.97 8 1.67 21 0.619 0.581 0.354- 54 0.98 12 1.65 22 0.640 0.498 0.488- 14 1.64 12 1.65 23 0.654 0.712 0.356- 61 0.97 13 1.68 24 0.706 0.764 0.482- 62 0.97 13 1.67 25 0.380 0.479 0.377- 10 1.74 9 1.75 11 1.76 26 0.331 0.463 0.546- 48 1.02 49 1.02 11 1.73 27 0.456 0.557 0.343- 51 1.02 50 1.02 10 1.73 28 0.606 0.368 0.478- 14 1.74 15 1.75 16 1.76 29 0.616 0.383 0.671- 69 1.02 70 1.02 16 1.72 30 0.621 0.256 0.352- 71 1.02 72 1.02 15 1.73 31 0.188 0.501 0.360- 1 1.10 32 0.208 0.580 0.326- 1 1.10 33 0.241 0.546 0.131- 17 0.98 34 0.247 0.377 0.319- 2 1.10 35 0.284 0.381 0.226- 2 1.10 36 0.225 0.382 0.208- 2 1.10 37 0.095 0.465 0.153- 3 1.10 38 0.106 0.441 0.265- 3 1.10 39 0.144 0.419 0.179- 3 1.10 40 0.159 0.587 0.083- 19 0.97 41 0.090 0.587 0.273- 20 0.97 42 0.362 0.562 0.246- 9 1.49 43 0.344 0.601 0.397- 9 1.49 44 0.459 0.425 0.389- 10 1.50 45 0.437 0.460 0.240- 10 1.49 46 0.328 0.376 0.420- 11 1.49 47 0.399 0.391 0.499- 11 1.49 48 0.299 0.479 0.535- 26 1.02 49 0.347 0.493 0.590- 26 1.02 50 0.479 0.572 0.297- 27 1.02 51 0.462 0.579 0.403- 27 1.02 52 0.656 0.638 0.584- 4 1.10 53 0.694 0.617 0.499- 4 1.10 54 0.631 0.623 0.332- 21 0.98 55 0.564 0.568 0.584- 5 1.10 56 0.542 0.542 0.481- 5 1.10 57 0.549 0.628 0.501- 5 1.10 58 0.610 0.824 0.482- 6 1.10 59 0.612 0.779 0.584- 6 1.10 60 0.578 0.749 0.496- 6 1.10 61 0.662 0.749 0.318- 23 0.97 62 0.706 0.799 0.527- 24 0.97 63 0.663 0.415 0.363- 14 1.50 64 0.690 0.399 0.514- 14 1.49 65 0.544 0.286 0.422- 15 1.49 66 0.578 0.361 0.310- 15 1.49 67 0.544 0.414 0.590- 16 1.49 68 0.564 0.295 0.596- 16 1.49 69 0.623 0.432 0.686- 29 1.02 70 0.643 0.354 0.684- 29 1.02 71 0.646 0.267 0.308- 30 1.02 72 0.631 0.218 0.393- 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) 0.199935280 0.529643060 0.301496030 0.251900930 0.399479740 0.252635550 0.121702560 0.458440550 0.202745110 0.660261530 0.636161210 0.511209920 0.563669010 0.578464730 0.512302300 0.610319000 0.773248270 0.511056750 0.253876420 0.492677950 0.259645350 0.153229140 0.538168250 0.220526350 0.345319580 0.541855330 0.335711720 0.434514240 0.477423840 0.336514730 0.359679930 0.424761810 0.460146450 0.620769160 0.572320020 0.463274680 0.657893510 0.722796980 0.466341290 0.651081510 0.419703610 0.459654570 0.586188550 0.318312360 0.389262280 0.581091900 0.364215970 0.584296490 0.266500310 0.525891940 0.161906060 0.293820220 0.512945260 0.330664790 0.177732720 0.563961050 0.126222300 0.117883900 0.599336580 0.247354760 0.618503330 0.580599050 0.353628250 0.640454390 0.497560910 0.487545340 0.653573230 0.712065160 0.355890470 0.705540480 0.764154120 0.482018370 0.380065690 0.478948370 0.377347130 0.330566780 0.462595710 0.545552850 0.456486220 0.557158170 0.342700780 0.605745180 0.367507060 0.477769300 0.616285190 0.382965670 0.671224790 0.621239820 0.255615670 0.352001480 0.188316560 0.501050460 0.360003590 0.207748920 0.580481920 0.325698580 0.240917560 0.545878020 0.131164900 0.246745210 0.376546310 0.318523770 0.283626780 0.380508050 0.225837710 0.225124830 0.382383810 0.207922610 0.095180220 0.464601460 0.152696710 0.106169690 0.440675390 0.264915800 0.144110210 0.418641960 0.179118830 0.159255180 0.587072960 0.082981210 0.089506840 0.586958760 0.273463120 0.361718150 0.561843980 0.245777090 0.344188320 0.600741460 0.396802850 0.458524240 0.424994460 0.389130900 0.436614220 0.460098290 0.239695880 0.328194520 0.375592240 0.419888040 0.399147180 0.390527550 0.499463970 0.298943700 0.479055400 0.534619390 0.346590910 0.492959960 0.589585680 0.479344610 0.572072020 0.296638980 0.462302780 0.579281640 0.402663180 0.656121850 0.637701130 0.584285230 0.694322260 0.617335790 0.498749440 0.630802570 0.622961380 0.331825750 0.563849750 0.568489410 0.584449270 0.541588270 0.541518980 0.480525850 0.549248220 0.628438500 0.501485720 0.609573120 0.823687330 0.481684950 0.612383790 0.778773030 0.583987350 0.578257340 0.749080740 0.495856170 0.661625130 0.749439970 0.317937340 0.705869380 0.799204380 0.526634600 0.662627520 0.414637120 0.362923450 0.690258470 0.399317470 0.514438470 0.544419160 0.286275830 0.422153230 0.578032720 0.361161120 0.309685430 0.543902880 0.413606190 0.590455020 0.563869100 0.294814400 0.595981660 0.622871310 0.431557050 0.686188210 0.643298940 0.353856800 0.684314630 0.645859610 0.266664730 0.307754590 0.630796120 0.217837120 0.393252760 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) 0.19993528 0.52964306 0.30149603 0.25190093 0.39947974 0.25263555 0.12170256 0.45844055 0.20274511 0.66026153 0.63616121 0.51120992 0.56366901 0.57846473 0.51230230 0.61031900 0.77324827 0.51105675 0.25387642 0.49267795 0.25964535 0.15322914 0.53816825 0.22052635 0.34531958 0.54185533 0.33571172 0.43451424 0.47742384 0.33651473 0.35967993 0.42476181 0.46014645 0.62076916 0.57232002 0.46327468 0.65789351 0.72279698 0.46634129 0.65108151 0.41970361 0.45965457 0.58618855 0.31831236 0.38926228 0.58109190 0.36421597 0.58429649 0.26650031 0.52589194 0.16190606 0.29382022 0.51294526 0.33066479 0.17773272 0.56396105 0.12622230 0.11788390 0.59933658 0.24735476 0.61850333 0.58059905 0.35362825 0.64045439 0.49756091 0.48754534 0.65357323 0.71206516 0.35589047 0.70554048 0.76415412 0.48201837 0.38006569 0.47894837 0.37734713 0.33056678 0.46259571 0.54555285 0.45648622 0.55715817 0.34270078 0.60574518 0.36750706 0.47776930 0.61628519 0.38296567 0.67122479 0.62123982 0.25561567 0.35200148 0.18831656 0.50105046 0.36000359 0.20774892 0.58048192 0.32569858 0.24091756 0.54587802 0.13116490 0.24674521 0.37654631 0.31852377 0.28362678 0.38050805 0.22583771 0.22512483 0.38238381 0.20792261 0.09518022 0.46460146 0.15269671 0.10616969 0.44067539 0.26491580 0.14411021 0.41864196 0.17911883 0.15925518 0.58707296 0.08298121 0.08950684 0.58695876 0.27346312 0.36171815 0.56184398 0.24577709 0.34418832 0.60074146 0.39680285 0.45852424 0.42499446 0.38913090 0.43661422 0.46009829 0.23969588 0.32819452 0.37559224 0.41988804 0.39914718 0.39052755 0.49946397 0.29894370 0.47905540 0.53461939 0.34659091 0.49295996 0.58958568 0.47934461 0.57207202 0.29663898 0.46230278 0.57928164 0.40266318 0.65612185 0.63770113 0.58428523 0.69432226 0.61733579 0.49874944 0.63080257 0.62296138 0.33182575 0.56384975 0.56848941 0.58444927 0.54158827 0.54151898 0.48052585 0.54924822 0.62843850 0.50148572 0.60957312 0.82368733 0.48168495 0.61238379 0.77877303 0.58398735 0.57825734 0.74908074 0.49585617 0.66162513 0.74943997 0.31793734 0.70586938 0.79920438 0.52663460 0.66262752 0.41463712 0.36292345 0.69025847 0.39931747 0.51443847 0.54441916 0.28627583 0.42215323 0.57803272 0.36116112 0.30968543 0.54390288 0.41360619 0.59045502 0.56386910 0.29481440 0.59598166 0.62287131 0.43155705 0.68618821 0.64329894 0.35385680 0.68431463 0.64585961 0.26666473 0.30775459 0.63079612 0.21783712 0.39325276 position of ions in cartesian coordinates (Angst): 5.99805840 10.59286120 4.52244045 7.55702790 7.98959480 3.78953325 3.65107680 9.16881100 3.04117665 19.80784590 12.72322420 7.66814880 16.91007030 11.56929460 7.68453450 18.30957000 15.46496540 7.66585125 7.61629260 9.85355900 3.89468025 4.59687420 10.76336500 3.30789525 10.35958740 10.83710660 5.03567580 13.03542720 9.54847680 5.04772095 10.79039790 8.49523620 6.90219675 18.62307480 11.44640040 6.94912020 19.73680530 14.45593960 6.99511935 19.53244530 8.39407220 6.89481855 17.58565650 6.36624720 5.83893420 17.43275700 7.28431940 8.76444735 7.99500930 10.51783880 2.42859090 8.81460660 10.25890520 4.95997185 5.33198160 11.27922100 1.89333450 3.53651700 11.98673160 3.71032140 18.55509990 11.61198100 5.30442375 19.21363170 9.95121820 7.31318010 19.60719690 14.24130320 5.33835705 21.16621440 15.28308240 7.23027555 11.40197070 9.57896740 5.66020695 9.91700340 9.25191420 8.18329275 13.69458660 11.14316340 5.14051170 18.17235540 7.35014120 7.16653950 18.48855570 7.65931340 10.06837185 18.63719460 5.11231340 5.28002220 5.64949680 10.02100920 5.40005385 6.23246760 11.60963840 4.88547870 7.22752680 10.91756040 1.96747350 7.40235630 7.53092620 4.77785655 8.50880340 7.61016100 3.38756565 6.75374490 7.64767620 3.11883915 2.85540660 9.29202920 2.29045065 3.18509070 8.81350780 3.97373700 4.32330630 8.37283920 2.68678245 4.77765540 11.74145920 1.24471815 2.68520520 11.73917520 4.10194680 10.85154450 11.23687960 3.68665635 10.32564960 12.01482920 5.95204275 13.75572720 8.49988920 5.83696350 13.09842660 9.20196580 3.59543820 9.84583560 7.51184480 6.29832060 11.97441540 7.81055100 7.49195955 8.96831100 9.58110800 8.01929085 10.39772730 9.85919920 8.84378520 14.38033830 11.44144040 4.44958470 13.86908340 11.58563280 6.03994770 19.68365550 12.75402260 8.76427845 20.82966780 12.34671580 7.48124160 18.92407710 12.45922760 4.97738625 16.91549250 11.36978820 8.76673905 16.24764810 10.83037960 7.20788775 16.47744660 12.56877000 7.52228580 18.28719360 16.47374660 7.22527425 18.37151370 15.57546060 8.75981025 17.34772020 14.98161480 7.43784255 19.84875390 14.98879940 4.76906010 21.17608140 15.98408760 7.89951900 19.87882560 8.29274240 5.44385175 20.70775410 7.98634940 7.71657705 16.33257480 5.72551660 6.33229845 17.34098160 7.22322240 4.64528145 16.31708640 8.27212380 8.85682530 16.91607300 5.89628800 8.93972490 18.68613930 8.63114100 10.29282315 19.29896820 7.07713600 10.26471945 19.37578830 5.33329460 4.61631885 18.92388360 4.35674240 5.89879140 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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 2383 Maximum index for augmentation-charges 1424 (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) : 0.1446600E+04 (-0.4419576E+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 = 13618.72809818 -Hartree energ DENC = -19137.51582060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68718373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03827234 eigenvalues EBANDS = -1104.18755408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.60013177 eV energy without entropy = 1446.56185942 energy(sigma->0) = 1446.58737432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1222568E+04 (-0.1147552E+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 = 13618.72809818 -Hartree energ DENC = -19137.51582060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68718373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02376800 eigenvalues EBANDS = -2326.74091079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.03227071 eV energy without entropy = 224.00850271 energy(sigma->0) = 224.02434804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5869333E+03 (-0.5835625E+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 = 13618.72809818 -Hartree energ DENC = -19137.51582060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68718373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02814887 eigenvalues EBANDS = -2913.67855798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.90099561 eV energy without entropy = -362.92914448 energy(sigma->0) = -362.91037857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7063533E+02 (-0.7036050E+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 = 13618.72809818 -Hartree energ DENC = -19137.51582060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68718373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03929684 eigenvalues EBANDS = -2984.32503110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.53632075 eV energy without entropy = -433.57561759 energy(sigma->0) = -433.54941970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1581196E+01 (-0.1578600E+01) number of electron 183.9999915 magnetization augmentation part 8.2867275 magnetization Broyden mixing: rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19137.51582060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.68718373 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03945824 eigenvalues EBANDS = -2985.90638827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11751653 eV energy without entropy = -435.15697477 energy(sigma->0) = -435.13066928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599946E+02 (-0.1484419E+02) number of electron 183.9999930 magnetization augmentation part 6.3913156 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19566.40096567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.00537390 PAW double counting = 10120.87588151 -9975.38515646 entropy T*S EENTRO = 0.04806665 eigenvalues EBANDS = -2531.23106078 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.11805707 eV energy without entropy = -389.16612372 energy(sigma->0) = -389.13407929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3484309E+01 (-0.1345475E+01) number of electron 183.9999929 magnetization augmentation part 6.0994152 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19709.15556105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22855228 PAW double counting = 15011.17057987 -14866.39882789 entropy T*S EENTRO = 0.02804386 eigenvalues EBANDS = -2392.47633882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63374797 eV energy without entropy = -385.66179183 energy(sigma->0) = -385.64309592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1480776E+01 (-0.2139852E+00) number of electron 183.9999927 magnetization augmentation part 6.1966410 magnetization Broyden mixing: rms(total) = 0.43222E+00 rms(broyden)= 0.43214E+00 rms(prec ) = 0.45188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2748 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19782.35916834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.22668998 PAW double counting = 17230.25859335 -17085.69695931 entropy T*S EENTRO = 0.03870077 eigenvalues EBANDS = -2321.59063247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15297225 eV energy without entropy = -384.19167302 energy(sigma->0) = -384.16587251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5454285E+00 (-0.1733690E+00) number of electron 183.9999929 magnetization augmentation part 6.1674806 magnetization Broyden mixing: rms(total) = 0.13482E+00 rms(broyden)= 0.13466E+00 rms(prec ) = 0.15323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.2925 1.0809 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19865.23644399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44126410 PAW double counting = 18915.05149257 -18770.80079169 entropy T*S EENTRO = 0.02188011 eigenvalues EBANDS = -2242.05474867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60754378 eV energy without entropy = -383.62942389 energy(sigma->0) = -383.61483715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7415083E-01 (-0.2275041E-01) number of electron 183.9999929 magnetization augmentation part 6.1594332 magnetization Broyden mixing: rms(total) = 0.99481E-01 rms(broyden)= 0.99336E-01 rms(prec ) = 0.11615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 2.3062 1.1082 1.0190 0.8005 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19881.49735524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86561831 PAW double counting = 18975.92717842 -18831.64533706 entropy T*S EENTRO = 0.03487320 eigenvalues EBANDS = -2226.18817436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53339295 eV energy without entropy = -383.56826615 energy(sigma->0) = -383.54501735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1911778E-01 (-0.2512628E-01) number of electron 183.9999929 magnetization augmentation part 6.1547311 magnetization Broyden mixing: rms(total) = 0.10010E+00 rms(broyden)= 0.99928E-01 rms(prec ) = 0.11772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 2.2440 1.3194 1.1010 1.1010 0.9177 0.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19891.22403752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08125583 PAW double counting = 18996.08967981 -18851.77956412 entropy T*S EENTRO = 0.04091718 eigenvalues EBANDS = -2216.69233013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51427517 eV energy without entropy = -383.55519235 energy(sigma->0) = -383.52791423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2014225E-01 (-0.2954469E-01) number of electron 183.9999928 magnetization augmentation part 6.1589888 magnetization Broyden mixing: rms(total) = 0.96260E-01 rms(broyden)= 0.95982E-01 rms(prec ) = 0.10976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 2.1172 1.7967 1.0603 1.0603 0.7346 0.7346 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19904.81109124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28816970 PAW double counting = 18977.18653827 -18832.82158936 entropy T*S EENTRO = 0.04394404 eigenvalues EBANDS = -2203.34990811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49413292 eV energy without entropy = -383.53807696 energy(sigma->0) = -383.50878093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1928321E-01 (-0.1834459E-01) number of electron 183.9999929 magnetization augmentation part 6.1542361 magnetization Broyden mixing: rms(total) = 0.69686E-01 rms(broyden)= 0.69390E-01 rms(prec ) = 0.82477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1029 2.1228 2.1228 1.0924 1.0924 0.7786 0.7786 0.4180 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19913.98995759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46229613 PAW double counting = 18971.50664451 -18827.12096514 entropy T*S EENTRO = 0.04567651 eigenvalues EBANDS = -2194.34834791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47484971 eV energy without entropy = -383.52052622 energy(sigma->0) = -383.49007521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1198435E-01 (-0.1997084E-02) number of electron 183.9999928 magnetization augmentation part 6.1528578 magnetization Broyden mixing: rms(total) = 0.41942E-01 rms(broyden)= 0.41782E-01 rms(prec ) = 0.52363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 2.6227 2.6227 1.0882 1.0882 0.9215 0.9215 0.8448 0.3895 0.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19925.99358592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66558413 PAW double counting = 18966.17695780 -18821.76367293 entropy T*S EENTRO = 0.04362965 eigenvalues EBANDS = -2182.56158187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46286535 eV energy without entropy = -383.50649500 energy(sigma->0) = -383.47740857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3307132E-02 (-0.2145889E-02) number of electron 183.9999929 magnetization augmentation part 6.1498441 magnetization Broyden mixing: rms(total) = 0.28929E-01 rms(broyden)= 0.28790E-01 rms(prec ) = 0.35794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 2.9172 2.5964 1.1254 1.1254 1.0605 0.9018 0.9018 0.5489 0.4092 0.4092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19944.85679684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94338254 PAW double counting = 18940.32963211 -18795.87788237 entropy T*S EENTRO = 0.04439878 eigenvalues EBANDS = -2164.01209623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45955822 eV energy without entropy = -383.50395701 energy(sigma->0) = -383.47435782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4505738E-02 (-0.8640995E-03) number of electron 183.9999929 magnetization augmentation part 6.1488660 magnetization Broyden mixing: rms(total) = 0.17888E-01 rms(broyden)= 0.17855E-01 rms(prec ) = 0.23653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 3.3082 2.5390 1.1443 1.1443 0.9598 0.9598 0.8967 0.8967 0.6566 0.4045 0.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19951.52272154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02057790 PAW double counting = 18931.19392979 -18786.73667404 entropy T*S EENTRO = 0.04555174 eigenvalues EBANDS = -2157.43453159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46406396 eV energy without entropy = -383.50961570 energy(sigma->0) = -383.47924787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7756214E-02 (-0.2594381E-03) number of electron 183.9999929 magnetization augmentation part 6.1484006 magnetization Broyden mixing: rms(total) = 0.14310E-01 rms(broyden)= 0.14285E-01 rms(prec ) = 0.18625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 3.6867 2.4915 1.2463 1.2463 1.2218 0.9992 0.9992 0.8258 0.8258 0.5614 0.4082 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19958.33134899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07145952 PAW double counting = 18915.30831588 -18770.84327727 entropy T*S EENTRO = 0.04763340 eigenvalues EBANDS = -2150.69440649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47182017 eV energy without entropy = -383.51945358 energy(sigma->0) = -383.48769797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8944920E-02 (-0.2679452E-03) number of electron 183.9999929 magnetization augmentation part 6.1477384 magnetization Broyden mixing: rms(total) = 0.11590E-01 rms(broyden)= 0.11556E-01 rms(prec ) = 0.14752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 3.7563 2.5020 1.3736 1.3736 1.0012 1.0012 0.9824 0.9824 0.6970 0.6970 0.5593 0.4074 0.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19964.55096836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11582412 PAW double counting = 18908.40119924 -18763.93544244 entropy T*S EENTRO = 0.05032055 eigenvalues EBANDS = -2144.53150198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48076509 eV energy without entropy = -383.53108564 energy(sigma->0) = -383.49753861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5255264E-02 (-0.2181102E-03) number of electron 183.9999929 magnetization augmentation part 6.1478989 magnetization Broyden mixing: rms(total) = 0.91431E-02 rms(broyden)= 0.91380E-02 rms(prec ) = 0.11625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 3.9563 2.5800 1.9377 1.3054 1.1187 1.1187 1.0396 1.0396 0.8417 0.8417 0.4081 0.4081 0.5944 0.5944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19966.76013674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11891283 PAW double counting = 18907.48423154 -18763.01833379 entropy T*S EENTRO = 0.05076229 eigenvalues EBANDS = -2142.33126027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48602036 eV energy without entropy = -383.53678265 energy(sigma->0) = -383.50294112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7786315E-02 (-0.3384085E-03) number of electron 183.9999929 magnetization augmentation part 6.1473630 magnetization Broyden mixing: rms(total) = 0.18415E-01 rms(broyden)= 0.18377E-01 rms(prec ) = 0.20083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 4.3560 2.4867 2.1239 1.2922 0.9724 0.9724 0.9707 0.9707 0.8785 0.8785 0.7414 0.7414 0.5647 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19969.78364618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12591843 PAW double counting = 18909.00666307 -18764.54119566 entropy T*S EENTRO = 0.04924385 eigenvalues EBANDS = -2139.32059396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49380667 eV energy without entropy = -383.54305052 energy(sigma->0) = -383.51022129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3238733E-03 (-0.2801600E-03) number of electron 183.9999929 magnetization augmentation part 6.1480245 magnetization Broyden mixing: rms(total) = 0.80181E-02 rms(broyden)= 0.79725E-02 rms(prec ) = 0.92461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 4.7416 2.5230 2.2900 0.9891 0.9891 1.1854 1.0528 1.0528 0.8478 0.8478 0.7894 0.7894 0.4081 0.4081 0.5618 0.5618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19970.78282737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13477234 PAW double counting = 18906.32659521 -18761.85947488 entropy T*S EENTRO = 0.05032825 eigenvalues EBANDS = -2138.33268013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49348280 eV energy without entropy = -383.54381105 energy(sigma->0) = -383.51025888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2996796E-02 (-0.5527233E-04) number of electron 183.9999929 magnetization augmentation part 6.1479039 magnetization Broyden mixing: rms(total) = 0.98633E-02 rms(broyden)= 0.98529E-02 rms(prec ) = 0.11420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 5.7306 2.7673 2.4045 1.2995 1.2995 1.1753 0.6799 0.6799 1.0023 1.0023 0.8926 0.8926 0.7573 0.7573 0.5677 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19972.09030698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14098439 PAW double counting = 18906.34283571 -18761.87553764 entropy T*S EENTRO = 0.05068754 eigenvalues EBANDS = -2137.03494640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49647960 eV energy without entropy = -383.54716713 energy(sigma->0) = -383.51337544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5430399E-02 (-0.1277120E-03) number of electron 183.9999929 magnetization augmentation part 6.1474549 magnetization Broyden mixing: rms(total) = 0.62604E-02 rms(broyden)= 0.62209E-02 rms(prec ) = 0.70093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 6.3756 2.9770 2.4228 1.4695 1.4695 1.2965 1.0562 1.0562 0.9808 0.9808 0.6709 0.6709 0.7680 0.7680 0.6669 0.5783 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19973.64719790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14022634 PAW double counting = 18909.73379868 -18765.26610051 entropy T*S EENTRO = 0.04972486 eigenvalues EBANDS = -2135.48216524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50190999 eV energy without entropy = -383.55163486 energy(sigma->0) = -383.51848495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4536737E-02 (-0.3797350E-04) number of electron 183.9999929 magnetization augmentation part 6.1472827 magnetization Broyden mixing: rms(total) = 0.49266E-02 rms(broyden)= 0.49255E-02 rms(prec ) = 0.53984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 6.9167 3.4047 2.2942 2.1531 1.1842 1.1842 1.0593 1.0593 1.0769 1.0769 0.6590 0.6590 0.7523 0.7523 0.8141 0.4078 0.4078 0.6385 0.5656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19974.46310782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13713178 PAW double counting = 18913.28513731 -18768.81711233 entropy T*S EENTRO = 0.04981107 eigenvalues EBANDS = -2134.66811052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50644673 eV energy without entropy = -383.55625780 energy(sigma->0) = -383.52305042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2141111E-02 (-0.1363615E-04) number of electron 183.9999929 magnetization augmentation part 6.1473441 magnetization Broyden mixing: rms(total) = 0.22763E-02 rms(broyden)= 0.22646E-02 rms(prec ) = 0.24983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 7.2294 3.4590 2.2726 2.2726 1.3478 1.3478 1.1064 1.1064 0.6652 0.6652 0.8944 0.8944 0.9038 0.9038 0.7334 0.7334 0.7153 0.5719 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19974.80840895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13329400 PAW double counting = 18914.37555556 -18769.90705700 entropy T*S EENTRO = 0.04994139 eigenvalues EBANDS = -2134.32171663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50858784 eV energy without entropy = -383.55852923 energy(sigma->0) = -383.52523497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9611004E-03 (-0.6103860E-05) number of electron 183.9999929 magnetization augmentation part 6.1474949 magnetization Broyden mixing: rms(total) = 0.21586E-02 rms(broyden)= 0.21525E-02 rms(prec ) = 0.23773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 7.2583 3.4318 2.2052 2.2052 1.6109 1.6109 1.1033 1.1033 1.0006 1.0006 0.6644 0.6644 0.7686 0.7686 0.8549 0.8549 0.4078 0.4078 0.5730 0.7036 0.7036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19974.90545711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13087267 PAW double counting = 18913.59296436 -18769.12387147 entropy T*S EENTRO = 0.04999290 eigenvalues EBANDS = -2134.22385407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50954894 eV energy without entropy = -383.55954185 energy(sigma->0) = -383.52621324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8527992E-03 (-0.3115517E-05) number of electron 183.9999929 magnetization augmentation part 6.1474520 magnetization Broyden mixing: rms(total) = 0.14582E-02 rms(broyden)= 0.14547E-02 rms(prec ) = 0.16492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 7.7902 3.9383 2.5011 2.5011 1.6225 1.2959 1.2959 1.0516 1.0516 1.1455 1.1455 0.6628 0.6628 0.7833 0.7833 0.7906 0.7906 0.8409 0.6921 0.5723 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19974.95569200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12962467 PAW double counting = 18912.71503956 -18768.24587108 entropy T*S EENTRO = 0.05009158 eigenvalues EBANDS = -2134.17339825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51040174 eV energy without entropy = -383.56049333 energy(sigma->0) = -383.52709894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8784984E-03 (-0.4661777E-05) number of electron 183.9999929 magnetization augmentation part 6.1474894 magnetization Broyden mixing: rms(total) = 0.20124E-02 rms(broyden)= 0.20109E-02 rms(prec ) = 0.22169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 7.7960 4.5996 2.5225 2.5225 1.6138 1.4218 1.4218 1.1513 1.1513 0.6647 0.6647 0.9519 0.9519 0.8941 0.8941 0.7654 0.7654 0.8517 0.8517 0.4078 0.4078 0.5720 0.6602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.04777928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12790449 PAW double counting = 18912.82793366 -18768.35873782 entropy T*S EENTRO = 0.05013812 eigenvalues EBANDS = -2134.08054319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51128024 eV energy without entropy = -383.56141836 energy(sigma->0) = -383.52799295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2407673E-03 (-0.1210116E-05) number of electron 183.9999929 magnetization augmentation part 6.1474255 magnetization Broyden mixing: rms(total) = 0.96332E-03 rms(broyden)= 0.96175E-03 rms(prec ) = 0.10597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 8.2016 4.8777 2.6331 2.6331 1.7837 1.7837 1.4994 0.6639 0.6639 1.0180 1.0180 1.1037 1.1037 1.0353 1.0353 0.8574 0.8574 0.7752 0.7752 0.4078 0.4078 0.7688 0.5720 0.6850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.07108097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12778132 PAW double counting = 18913.44624631 -18768.97735523 entropy T*S EENTRO = 0.05004923 eigenvalues EBANDS = -2134.05696546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51152101 eV energy without entropy = -383.56157024 energy(sigma->0) = -383.52820408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2368925E-03 (-0.3634399E-05) number of electron 183.9999929 magnetization augmentation part 6.1473549 magnetization Broyden mixing: rms(total) = 0.81055E-03 rms(broyden)= 0.80479E-03 rms(prec ) = 0.88057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 8.1895 5.1087 2.6907 2.6907 1.9339 1.7824 1.7824 0.6639 0.6639 0.9985 0.9985 1.1108 1.1108 1.0471 1.0471 0.8467 0.8467 0.7646 0.7646 0.4078 0.4078 0.8044 0.8044 0.5721 0.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.11661571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12765828 PAW double counting = 18913.54242493 -18769.07369115 entropy T*S EENTRO = 0.04992433 eigenvalues EBANDS = -2134.01126235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51175790 eV energy without entropy = -383.56168223 energy(sigma->0) = -383.52839934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8295647E-04 (-0.7426794E-06) number of electron 183.9999929 magnetization augmentation part 6.1473534 magnetization Broyden mixing: rms(total) = 0.36171E-03 rms(broyden)= 0.36085E-03 rms(prec ) = 0.38717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 8.4266 5.3234 2.7439 2.7439 1.9737 1.6903 1.6903 1.2797 1.0877 1.0877 0.6639 0.6639 1.0837 1.0837 0.7717 0.7717 0.8225 0.8225 0.9649 0.9649 0.4078 0.4078 0.8155 0.8155 0.5720 0.6660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.13128769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12773229 PAW double counting = 18913.35917298 -18768.89042416 entropy T*S EENTRO = 0.04999053 eigenvalues EBANDS = -2133.99682859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51184086 eV energy without entropy = -383.56183139 energy(sigma->0) = -383.52850437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4556763E-04 (-0.2387519E-06) number of electron 183.9999929 magnetization augmentation part 6.1473640 magnetization Broyden mixing: rms(total) = 0.36114E-03 rms(broyden)= 0.36076E-03 rms(prec ) = 0.39418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 8.5674 5.6782 3.0863 2.5962 2.0458 1.4394 1.4394 1.4495 1.2207 1.2207 0.6639 0.6639 1.0415 1.0415 1.0288 1.0288 0.8315 0.8315 0.7703 0.7703 0.4078 0.4078 0.9219 0.8060 0.8060 0.5721 0.6764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.13918410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12749843 PAW double counting = 18913.27923147 -18768.81045810 entropy T*S EENTRO = 0.04998588 eigenvalues EBANDS = -2133.98876379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51188642 eV energy without entropy = -383.56187231 energy(sigma->0) = -383.52854838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3167825E-04 (-0.9917772E-07) number of electron 183.9999929 magnetization augmentation part 6.1473720 magnetization Broyden mixing: rms(total) = 0.30890E-03 rms(broyden)= 0.30865E-03 rms(prec ) = 0.33810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5937 8.6779 5.9617 3.2313 2.3746 2.1460 1.9630 1.6010 1.6010 1.3410 1.3410 0.6639 0.6639 1.0458 1.0458 1.1676 1.1676 0.7704 0.7704 0.8326 0.8326 0.4078 0.4078 0.9003 0.9003 0.7852 0.7852 0.5720 0.6666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.14378788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12742537 PAW double counting = 18913.24453323 -18768.77575170 entropy T*S EENTRO = 0.04996894 eigenvalues EBANDS = -2133.98410983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51191810 eV energy without entropy = -383.56188704 energy(sigma->0) = -383.52857441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3275969E-04 (-0.1126800E-06) number of electron 183.9999929 magnetization augmentation part 6.1473782 magnetization Broyden mixing: rms(total) = 0.29349E-03 rms(broyden)= 0.29325E-03 rms(prec ) = 0.32196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 8.7770 6.4183 3.7702 2.4680 2.2192 2.2192 1.5370 1.5370 1.2868 1.2868 1.1514 1.1514 1.0829 1.0829 0.6639 0.6639 0.9847 0.9847 0.7696 0.7696 0.8361 0.8361 0.4078 0.4078 0.8208 0.8208 0.7884 0.5720 0.6733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.14961118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12745152 PAW double counting = 18913.22734266 -18768.75854860 entropy T*S EENTRO = 0.04996519 eigenvalues EBANDS = -2133.97835423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51195086 eV energy without entropy = -383.56191605 energy(sigma->0) = -383.52860592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1775657E-04 (-0.1227597E-06) number of electron 183.9999929 magnetization augmentation part 6.1473766 magnetization Broyden mixing: rms(total) = 0.11851E-03 rms(broyden)= 0.11769E-03 rms(prec ) = 0.12936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6047 8.7799 6.5359 3.8519 2.4541 2.4541 2.0703 1.6013 1.6013 1.2564 1.2564 0.6639 0.6639 0.9982 0.9982 1.1163 1.1163 1.0966 1.0966 0.7691 0.7691 0.8337 0.8337 0.4078 0.4078 0.8941 0.8941 0.5720 0.7431 0.7431 0.6611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.15470844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12750401 PAW double counting = 18913.16109108 -18768.69228315 entropy T*S EENTRO = 0.04998649 eigenvalues EBANDS = -2133.97336238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51196862 eV energy without entropy = -383.56195510 energy(sigma->0) = -383.52863078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2987164E-05 (-0.4542755E-07) number of electron 183.9999929 magnetization augmentation part 6.1473766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13618.72809818 -Hartree energ DENC = -19975.15580305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12749996 PAW double counting = 18913.15346588 -18768.68465154 entropy T*S EENTRO = 0.04999186 eigenvalues EBANDS = -2133.97227850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51197160 eV energy without entropy = -383.56196347 energy(sigma->0) = -383.52863556 -------------------------------------------------------------------------------------------------------- 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 -57.5933 2 -57.4362 3 -57.9719 4 -57.6480 5 -57.5561 6 -58.0245 7 -93.0787 8 -93.5295 9 -93.0649 10 -92.7996 11 -92.7885 12 -93.1663 13 -93.5761 14 -93.1407 15 -92.8393 16 -92.8065 17 -79.3798 18 -79.7244 19 -80.4373 20 -80.2516 21 -79.4883 22 -79.8092 23 -80.5005 24 -80.2950 25 -71.9889 26 -72.2444 27 -72.2605 28 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0.583E+02 0.318E+02 -.122E-03 -.567E-02 -.241E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.99806 10.59286 4.52244 -0.003847 0.000440 0.003149 7.55703 7.98959 3.78953 -0.004235 0.008574 0.000836 3.65108 9.16881 3.04118 -0.002930 0.002349 0.005669 19.80785 12.72322 7.66815 0.003292 -0.005376 -0.002623 16.91007 11.56929 7.68453 -0.004323 -0.000213 0.001808 18.30957 15.46497 7.66585 0.004034 0.006925 0.006505 7.61629 9.85356 3.89468 -0.009238 0.001437 0.005157 4.59687 10.76336 3.30790 -0.004461 -0.001331 -0.007883 10.35959 10.83711 5.03568 0.004289 0.012368 0.000979 13.03543 9.54848 5.04772 0.005196 -0.001430 0.004080 10.79040 8.49524 6.90220 -0.000745 0.001939 -0.007589 18.62307 11.44640 6.94912 -0.008533 0.000786 -0.006743 19.73681 14.45594 6.99512 0.021729 -0.003382 0.000405 19.53245 8.39407 6.89482 0.003629 0.017334 -0.000383 17.58566 6.36625 5.83893 -0.007841 -0.014537 -0.005033 17.43276 7.28432 8.76445 0.009569 0.001901 -0.010146 7.99501 10.51784 2.42859 -0.009895 0.000772 -0.003479 8.81461 10.25891 4.95997 0.015913 -0.006032 -0.004025 5.33198 11.27922 1.89333 -0.000588 -0.002408 -0.000408 3.53652 11.98673 3.71032 -0.002627 -0.004465 0.009748 18.55510 11.61198 5.30442 0.000694 -0.007185 0.003455 19.21363 9.95122 7.31318 0.011632 -0.012643 0.003386 19.60720 14.24130 5.33836 0.004552 -0.002232 -0.009607 21.16621 15.28308 7.23028 -0.006181 0.003632 0.000929 11.40197 9.57897 5.66021 0.008508 0.002085 -0.002277 9.91700 9.25191 8.18329 0.004586 -0.003482 0.004039 13.69459 11.14316 5.14051 0.022617 -0.003941 -0.009219 18.17236 7.35014 7.16654 -0.004181 -0.001215 0.011601 18.48856 7.65931 10.06837 -0.006670 0.002711 0.003824 18.63719 5.11231 5.28002 -0.009098 -0.006106 0.004973 5.64950 10.02101 5.40005 0.003351 0.000751 -0.009342 6.23247 11.60964 4.88548 0.005758 0.000529 -0.006362 7.22753 10.91756 1.96747 0.005441 0.001919 -0.004669 7.40236 7.53093 4.77786 -0.000168 -0.004537 -0.007234 8.50880 7.61016 3.38757 -0.001004 -0.008282 0.004801 6.75374 7.64768 3.11884 0.002409 0.002301 0.006904 2.85541 9.29203 2.29045 0.000304 0.005151 -0.000916 3.18509 8.81351 3.97374 -0.002472 0.001703 0.002714 4.32331 8.37284 2.68678 -0.000549 -0.002134 -0.000257 4.77766 11.74146 1.24472 -0.000197 -0.001764 0.007054 2.68521 11.73918 4.10195 0.006010 -0.001353 0.000710 10.85154 11.23688 3.68666 -0.003316 -0.002411 0.016322 10.32565 12.01483 5.95204 0.000380 -0.012138 -0.009151 13.75573 8.49989 5.83696 -0.008231 0.003472 -0.009797 13.09843 9.20197 3.59544 -0.001757 0.001174 0.007609 9.84584 7.51184 6.29832 0.003929 0.003706 0.000353 11.97442 7.81055 7.49196 0.000160 -0.000971 -0.002570 8.96831 9.58111 8.01929 -0.001081 0.001461 0.001261 10.39773 9.85920 8.84379 -0.011708 -0.001626 -0.007291 14.38034 11.44144 4.44958 -0.012386 -0.002991 0.019814 13.86908 11.58563 6.03995 0.014649 0.005738 0.002122 19.68366 12.75402 8.76428 0.005271 0.001432 0.001699 20.82967 12.34672 7.48124 -0.002730 0.012111 0.000674 18.92408 12.45923 4.97739 -0.000274 0.004816 -0.004575 16.91549 11.36979 8.76674 -0.011665 0.002741 -0.000949 16.24765 10.83038 7.20789 -0.010727 0.004243 0.003262 16.47745 12.56877 7.52229 -0.006060 -0.008783 0.000006 18.28719 16.47375 7.22527 -0.001070 -0.001263 -0.001405 18.37151 15.57546 8.75981 -0.000859 0.001917 0.004880 17.34772 14.98161 7.43784 -0.002681 0.002230 0.001669 19.84875 14.98880 4.76906 0.003282 0.004397 -0.005376 21.17608 15.98409 7.89952 0.000081 0.000308 -0.002055 19.87883 8.29274 5.44385 0.000317 -0.000242 -0.001348 20.70775 7.98635 7.71658 0.005708 -0.002346 0.006457 16.33257 5.72552 6.33230 0.002302 0.007524 -0.003290 17.34098 7.22322 4.64528 -0.001977 0.001291 -0.000645 16.31709 8.27212 8.85683 -0.008685 -0.001855 0.002115 16.91607 5.89629 8.93972 0.001725 -0.010475 0.000163 18.68614 8.63114 10.29282 -0.001940 -0.000786 -0.004158 19.29897 7.07714 10.26472 0.005258 -0.000030 0.004251 19.37579 5.33329 4.61632 -0.000835 0.003039 -0.007624 18.92388 4.35674 5.89879 -0.008810 0.002755 -0.006951 ----------------------------------------------------------------------------------- total drift: -0.004342 -0.035347 0.000511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5119716049 eV energy without entropy= -383.5619634682 energy(sigma->0) = -383.52863556 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.194 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 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 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 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 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 0.161 54 0.148 0.006 0.000 0.155 55 0.162 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 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 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 162.199 User time (sec): 135.873 System time (sec): 26.326 Elapsed time (sec): 163.646 Maximum memory used (kb): 1305480. Average memory used (kb): N/A Minor page faults: 297098 Major page faults: 1 Voluntary context switches: 7363