vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:23:09 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 0.226 0.525 0.345- 31 1.10 32 1.10 8 1.84 7 1.87 2 0.279 0.394 0.298- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.149 0.453 0.247- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.646 0.467- 53 1.09 52 1.11 12 1.86 13 1.91 5 0.571 0.583 0.531- 55 1.09 56 1.18 57 1.24 12 1.87 6 0.584 0.776 0.466- 59 1.11 60 1.11 58 1.11 13 1.93 7 0.279 0.488 0.303- 17 1.65 18 1.66 2 1.87 1 1.87 8 0.180 0.533 0.265- 20 1.66 19 1.67 1 1.84 3 1.87 9 0.367 0.533 0.378- 43 1.54 42 1.55 18 1.61 25 1.73 10 0.443 0.463 0.340- 44 1.56 45 1.57 25 1.75 27 1.99 11 0.384 0.416 0.504- 46 1.48 47 1.49 26 1.72 25 1.74 12 0.612 0.581 0.439- 22 1.60 21 1.71 4 1.86 5 1.87 13 0.637 0.730 0.420- 24 1.67 23 1.68 4 1.91 6 1.93 14 0.626 0.423 0.415- 64 1.48 63 1.49 22 1.69 28 1.74 15 0.559 0.324 0.345- 66 1.48 65 1.50 30 1.73 28 1.79 16 0.555 0.368 0.542- 68 1.50 67 1.50 29 1.71 28 1.77 17 0.293 0.518 0.205- 33 0.98 7 1.65 18 0.315 0.513 0.381- 9 1.61 7 1.66 19 0.205 0.561 0.172- 40 0.97 8 1.67 20 0.145 0.594 0.293- 41 0.97 8 1.66 21 0.585 0.591 0.340- 54 0.98 12 1.71 22 0.626 0.504 0.443- 12 1.60 14 1.69 23 0.628 0.719 0.311- 61 0.97 13 1.68 24 0.680 0.782 0.431- 62 0.97 13 1.67 25 0.397 0.463 0.410- 9 1.73 11 1.74 10 1.75 26 0.358 0.456 0.591- 48 1.02 49 1.02 11 1.72 27 0.435 0.556 0.294- 50 1.10 10 1.99 28 0.579 0.375 0.435- 14 1.74 16 1.77 15 1.79 29 0.591 0.386 0.626- 69 1.03 70 1.03 16 1.71 30 0.593 0.260 0.306- 71 1.02 72 1.02 15 1.73 31 0.216 0.496 0.404- 1 1.10 32 0.236 0.575 0.369- 1 1.10 33 0.269 0.541 0.175- 17 0.98 34 0.274 0.371 0.364- 2 1.10 35 0.311 0.375 0.271- 2 1.10 36 0.253 0.377 0.253- 2 1.10 37 0.123 0.460 0.197- 3 1.10 38 0.134 0.436 0.310- 3 1.10 39 0.172 0.413 0.224- 3 1.10 40 0.186 0.583 0.128- 19 0.97 41 0.117 0.580 0.320- 20 0.97 42 0.380 0.554 0.283- 9 1.55 43 0.373 0.593 0.441- 9 1.54 44 0.483 0.448 0.405- 10 1.56 45 0.452 0.416 0.258- 10 1.57 46 0.353 0.363 0.473- 11 1.48 47 0.425 0.386 0.543- 11 1.49 48 0.326 0.475 0.582- 26 1.02 49 0.373 0.488 0.634- 26 1.02 50 0.470 0.569 0.310- 27 1.10 51 0.401 0.599 0.344- 52 0.642 0.647 0.537- 4 1.11 53 0.691 0.642 0.466- 4 1.09 54 0.596 0.624 0.297- 21 0.98 55 0.573 0.603 0.599- 5 1.09 56 0.573 0.525 0.531- 5 1.18 57 0.537 0.606 0.493- 5 1.24 58 0.583 0.827 0.436- 6 1.11 59 0.585 0.783 0.539- 6 1.11 60 0.552 0.753 0.450- 6 1.11 61 0.633 0.755 0.269- 23 0.97 62 0.680 0.810 0.484- 24 0.97 63 0.635 0.417 0.318- 14 1.49 64 0.665 0.400 0.470- 14 1.48 65 0.517 0.291 0.378- 15 1.50 66 0.550 0.366 0.266- 15 1.48 67 0.519 0.418 0.559- 16 1.50 68 0.537 0.299 0.552- 16 1.50 69 0.596 0.435 0.644- 29 1.03 70 0.619 0.358 0.643- 29 1.03 71 0.618 0.271 0.262- 30 1.02 72 0.603 0.222 0.346- 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) 0.226121160 0.524839610 0.345267140 0.279478400 0.394101770 0.297843210 0.149316590 0.453330290 0.247023140 0.654434370 0.645831540 0.467445070 0.570747960 0.583369010 0.531317940 0.584444370 0.775991010 0.465639770 0.279379780 0.487562120 0.303476620 0.180368310 0.533337120 0.264838970 0.366693720 0.533122510 0.378227340 0.443450640 0.463183560 0.340202360 0.384028330 0.416166450 0.504473430 0.612293300 0.581202340 0.438804930 0.636532220 0.730300950 0.420324110 0.626406700 0.422527090 0.414800710 0.558950360 0.323656360 0.345375240 0.555226850 0.367800800 0.542171820 0.293263660 0.518404800 0.205090780 0.314662460 0.513064640 0.381194280 0.205224130 0.560621040 0.171702870 0.144941710 0.593786160 0.293195110 0.584504200 0.591493610 0.340090720 0.625915570 0.504144260 0.443113650 0.627907280 0.718691230 0.310779360 0.679909320 0.782351920 0.431096680 0.396793130 0.463254080 0.410427780 0.357619710 0.455944020 0.590952070 0.435260030 0.555757100 0.293638140 0.579059510 0.374507130 0.434742790 0.591367630 0.386130520 0.626487440 0.593291150 0.260420030 0.306355710 0.215855700 0.496019940 0.404364100 0.235769630 0.574978260 0.369256940 0.268500340 0.540998970 0.174623090 0.274259200 0.371067100 0.363684950 0.311312960 0.375185780 0.271214160 0.252809290 0.377063350 0.252862820 0.122852880 0.459689490 0.197243910 0.133810330 0.436174230 0.309568570 0.171562230 0.413158470 0.223889970 0.186409700 0.582578160 0.127931290 0.116843810 0.580372780 0.319581040 0.379651660 0.554208850 0.282526440 0.373082920 0.593310150 0.440659570 0.482913490 0.447766480 0.404881150 0.452464860 0.416123000 0.258021950 0.353050910 0.363470410 0.473075710 0.425387970 0.385885400 0.542598830 0.326185430 0.474529140 0.581971560 0.373214120 0.487698840 0.634470410 0.469850660 0.569160440 0.309847170 0.400684880 0.599158990 0.343891940 0.642265980 0.647156010 0.536960800 0.690579870 0.641832490 0.465691310 0.596101550 0.624058160 0.297080680 0.573488240 0.603132110 0.599126700 0.572693120 0.524575670 0.530996480 0.537485280 0.605717870 0.492630420 0.582655660 0.826998930 0.436204030 0.585270060 0.783345880 0.538714420 0.551646410 0.753095150 0.450315710 0.633419210 0.754968390 0.269071440 0.679556340 0.810472240 0.483579170 0.635106640 0.417351010 0.317562430 0.664536020 0.399815590 0.469820060 0.517040150 0.290699210 0.377842780 0.550362150 0.366321730 0.266234420 0.519224080 0.418493280 0.558518860 0.536753210 0.298729720 0.551816150 0.595647710 0.435398850 0.643685130 0.619131160 0.358472040 0.643258030 0.617935990 0.271491830 0.262026170 0.602713510 0.221685650 0.346408040 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) 0.22612116 0.52483961 0.34526714 0.27947840 0.39410177 0.29784321 0.14931659 0.45333029 0.24702314 0.65443437 0.64583154 0.46744507 0.57074796 0.58336901 0.53131794 0.58444437 0.77599101 0.46563977 0.27937978 0.48756212 0.30347662 0.18036831 0.53333712 0.26483897 0.36669372 0.53312251 0.37822734 0.44345064 0.46318356 0.34020236 0.38402833 0.41616645 0.50447343 0.61229330 0.58120234 0.43880493 0.63653222 0.73030095 0.42032411 0.62640670 0.42252709 0.41480071 0.55895036 0.32365636 0.34537524 0.55522685 0.36780080 0.54217182 0.29326366 0.51840480 0.20509078 0.31466246 0.51306464 0.38119428 0.20522413 0.56062104 0.17170287 0.14494171 0.59378616 0.29319511 0.58450420 0.59149361 0.34009072 0.62591557 0.50414426 0.44311365 0.62790728 0.71869123 0.31077936 0.67990932 0.78235192 0.43109668 0.39679313 0.46325408 0.41042778 0.35761971 0.45594402 0.59095207 0.43526003 0.55575710 0.29363814 0.57905951 0.37450713 0.43474279 0.59136763 0.38613052 0.62648744 0.59329115 0.26042003 0.30635571 0.21585570 0.49601994 0.40436410 0.23576963 0.57497826 0.36925694 0.26850034 0.54099897 0.17462309 0.27425920 0.37106710 0.36368495 0.31131296 0.37518578 0.27121416 0.25280929 0.37706335 0.25286282 0.12285288 0.45968949 0.19724391 0.13381033 0.43617423 0.30956857 0.17156223 0.41315847 0.22388997 0.18640970 0.58257816 0.12793129 0.11684381 0.58037278 0.31958104 0.37965166 0.55420885 0.28252644 0.37308292 0.59331015 0.44065957 0.48291349 0.44776648 0.40488115 0.45246486 0.41612300 0.25802195 0.35305091 0.36347041 0.47307571 0.42538797 0.38588540 0.54259883 0.32618543 0.47452914 0.58197156 0.37321412 0.48769884 0.63447041 0.46985066 0.56916044 0.30984717 0.40068488 0.59915899 0.34389194 0.64226598 0.64715601 0.53696080 0.69057987 0.64183249 0.46569131 0.59610155 0.62405816 0.29708068 0.57348824 0.60313211 0.59912670 0.57269312 0.52457567 0.53099648 0.53748528 0.60571787 0.49263042 0.58265566 0.82699893 0.43620403 0.58527006 0.78334588 0.53871442 0.55164641 0.75309515 0.45031571 0.63341921 0.75496839 0.26907144 0.67955634 0.81047224 0.48357917 0.63510664 0.41735101 0.31756243 0.66453602 0.39981559 0.46982006 0.51704015 0.29069921 0.37784278 0.55036215 0.36632173 0.26623442 0.51922408 0.41849328 0.55851886 0.53675321 0.29872972 0.55181615 0.59564771 0.43539885 0.64368513 0.61913116 0.35847204 0.64325803 0.61793599 0.27149183 0.26202617 0.60271351 0.22168565 0.34640804 position of ions in cartesian coordinates (Angst): 6.78363480 10.49679220 5.17900710 8.38435200 7.88203540 4.46764815 4.47949770 9.06660580 3.70534710 19.63303110 12.91663080 7.01167605 17.12243880 11.66738020 7.96976910 17.53333110 15.51982020 6.98459655 8.38139340 9.75124240 4.55214930 5.41104930 10.66674240 3.97258455 11.00081160 10.66245020 5.67341010 13.30351920 9.26367120 5.10303540 11.52084990 8.32332900 7.56710145 18.36879900 11.62404680 6.58207395 19.09596660 14.60601900 6.30486165 18.79220100 8.45054180 6.22201065 16.76851080 6.47312720 5.18062860 16.65680550 7.35601600 8.13257730 8.79790980 10.36809600 3.07636170 9.43987380 10.26129280 5.71791420 6.15672390 11.21242080 2.57554305 4.34825130 11.87572320 4.39792665 17.53512600 11.82987220 5.10136080 18.77746710 10.08288520 6.64670475 18.83721840 14.37382460 4.66169040 20.39727960 15.64703840 6.46645020 11.90379390 9.26508160 6.15641670 10.72859130 9.11888040 8.86428105 13.05780090 11.11514200 4.40457210 17.37178530 7.49014260 6.52114185 17.74102890 7.72261040 9.39731160 17.79873450 5.20840060 4.59533565 6.47567100 9.92039880 6.06546150 7.07308890 11.49956520 5.53885410 8.05501020 10.81997940 2.61934635 8.22777600 7.42134200 5.45527425 9.33938880 7.50371560 4.06821240 7.58427870 7.54126700 3.79294230 3.68558640 9.19378980 2.95865865 4.01430990 8.72348460 4.64352855 5.14686690 8.26316940 3.35834955 5.59229100 11.65156320 1.91896935 3.50531430 11.60745560 4.79371560 11.38954980 11.08417700 4.23789660 11.19248760 11.86620300 6.60989355 14.48740470 8.95532960 6.07321725 13.57394580 8.32246000 3.87032925 10.59152730 7.26940820 7.09613565 12.76163910 7.71770800 8.13898245 9.78556290 9.49058280 8.72957340 11.19642360 9.75397680 9.51705615 14.09551980 11.38320880 4.64770755 12.02054640 11.98317980 5.15837910 19.26797940 12.94312020 8.05441200 20.71739610 12.83664980 6.98536965 17.88304650 12.48116320 4.45621020 17.20464720 12.06264220 8.98690050 17.18079360 10.49151340 7.96494720 16.12455840 12.11435740 7.38945630 17.47966980 16.53997860 6.54306045 17.55810180 15.66691760 8.08071630 16.54939230 15.06190300 6.75473565 19.00257630 15.09936780 4.03607160 20.38669020 16.20944480 7.25368755 19.05319920 8.34702020 4.76343645 19.93608060 7.99631180 7.04730090 15.51120450 5.81398420 5.66764170 16.51086450 7.32643460 3.99351630 15.57672240 8.36986560 8.37778290 16.10259630 5.97459440 8.27724225 17.86943130 8.70797700 9.65527695 18.57393480 7.16944080 9.64887045 18.53807970 5.42983660 3.93039255 18.08140530 4.43371300 5.19612060 -------------------------------------------------------------------------------------------------------- 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 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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 2403 Maximum index for augmentation-charges 1428 (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) : 0.1435861E+04 (-0.4413079E+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 = 15212.38915585 -Hartree energ DENC = -20750.96115976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.35052092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01335365 eigenvalues EBANDS = -1094.75457228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1435.86054325 eV energy without entropy = 1435.87389691 energy(sigma->0) = 1435.86499447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1207410E+04 (-0.1130982E+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 = 15212.38915585 -Hartree energ DENC = -20750.96115976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.35052092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04287019 eigenvalues EBANDS = -2302.22090036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.45043902 eV energy without entropy = 228.40756883 energy(sigma->0) = 228.43614895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5843394E+03 (-0.5802224E+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 = 15212.38915585 -Hartree energ DENC = -20750.96115976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.35052092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159986 eigenvalues EBANDS = -2886.52901667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.88894763 eV energy without entropy = -355.90054749 energy(sigma->0) = -355.89281425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6854154E+02 (-0.6819566E+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 = 15212.38915585 -Hartree energ DENC = -20750.96115976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.35052092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01164721 eigenvalues EBANDS = -2955.07060449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.43048810 eV energy without entropy = -424.44213530 energy(sigma->0) = -424.43437050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1621550E+01 (-0.1618388E+01) number of electron 183.9999888 magnetization augmentation part 8.1782983 magnetization Broyden mixing: rms(total) = 0.41946E+01 rms(broyden)= 0.41922E+01 rms(prec ) = 0.43538E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -20750.96115976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.35052092 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01164860 eigenvalues EBANDS = -2956.69215567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.05203788 eV energy without entropy = -426.06368648 energy(sigma->0) = -426.05592075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4421789E+02 (-0.1491881E+02) number of electron 183.9999914 magnetization augmentation part 6.2289266 magnetization Broyden mixing: rms(total) = 0.20594E+01 rms(broyden)= 0.20586E+01 rms(prec ) = 0.20970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 1.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21173.19693571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.06859771 PAW double counting = 9998.82803722 -9853.15804434 entropy T*S EENTRO = 0.02708213 eigenvalues EBANDS = -2510.03374863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.83415019 eV energy without entropy = -381.86123231 energy(sigma->0) = -381.84317756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3281083E+01 (-0.1260128E+01) number of electron 183.9999916 magnetization augmentation part 6.0075845 magnetization Broyden mixing: rms(total) = 0.10207E+01 rms(broyden)= 0.10205E+01 rms(prec ) = 0.10460E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 1.2659 1.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21302.21090633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.32814482 PAW double counting = 14582.07461420 -14436.95421137 entropy T*S EENTRO = 0.02748181 eigenvalues EBANDS = -2384.44905190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.55306731 eV energy without entropy = -378.58054913 energy(sigma->0) = -378.56222792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1435751E+01 (-0.1766046E+00) number of electron 183.9999916 magnetization augmentation part 6.0523855 magnetization Broyden mixing: rms(total) = 0.42886E+00 rms(broyden)= 0.42882E+00 rms(prec ) = 0.44687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 2.2814 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21381.66910895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.53868152 PAW double counting = 16850.39032647 -16705.50042218 entropy T*S EENTRO = 0.01830717 eigenvalues EBANDS = -2307.52596149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.11731602 eV energy without entropy = -377.13562319 energy(sigma->0) = -377.12341841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5406951E+00 (-0.6518984E-01) number of electron 183.9999916 magnetization augmentation part 6.0435454 magnetization Broyden mixing: rms(total) = 0.98111E-01 rms(broyden)= 0.98048E-01 rms(prec ) = 0.11801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.2731 1.0306 1.0306 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21463.06638352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.43094205 PAW double counting = 18456.71918523 -18312.04218525 entropy T*S EENTRO = 0.01203091 eigenvalues EBANDS = -2229.26107175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.57662088 eV energy without entropy = -376.58865179 energy(sigma->0) = -376.58063119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6076268E-01 (-0.1055685E-01) number of electron 183.9999917 magnetization augmentation part 6.0325227 magnetization Broyden mixing: rms(total) = 0.66179E-01 rms(broyden)= 0.66159E-01 rms(prec ) = 0.83480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.2387 1.4498 1.0934 1.0934 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21485.27570521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.96442668 PAW double counting = 18482.15648589 -18337.44590887 entropy T*S EENTRO = 0.01169674 eigenvalues EBANDS = -2207.55771489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51585820 eV energy without entropy = -376.52755495 energy(sigma->0) = -376.51975712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3052735E-01 (-0.2891802E-02) number of electron 183.9999917 magnetization augmentation part 6.0273869 magnetization Broyden mixing: rms(total) = 0.41912E-01 rms(broyden)= 0.41902E-01 rms(prec ) = 0.58494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 2.2062 2.2062 0.9774 0.9774 1.0635 1.0635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21503.13463987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.28935881 PAW double counting = 18485.19714336 -18340.43060346 entropy T*S EENTRO = 0.01169788 eigenvalues EBANDS = -2190.04914902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48533085 eV energy without entropy = -376.49702873 energy(sigma->0) = -376.48923014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2202282E-01 (-0.1384826E-02) number of electron 183.9999917 magnetization augmentation part 6.0273531 magnetization Broyden mixing: rms(total) = 0.21349E-01 rms(broyden)= 0.21346E-01 rms(prec ) = 0.36329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 2.8188 2.5270 0.9971 1.0652 1.0652 1.0281 1.0281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21524.10275462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.61452970 PAW double counting = 18459.85074942 -18315.03384615 entropy T*S EENTRO = 0.01166947 eigenvalues EBANDS = -2169.43451730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.46330803 eV energy without entropy = -376.47497751 energy(sigma->0) = -376.46719786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5403760E-02 (-0.1627408E-02) number of electron 183.9999917 magnetization augmentation part 6.0250253 magnetization Broyden mixing: rms(total) = 0.14591E-01 rms(broyden)= 0.14586E-01 rms(prec ) = 0.23461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 3.1757 2.5087 1.3055 1.3055 1.0559 1.0559 0.9450 0.9450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21545.85638959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.91899284 PAW double counting = 18436.69677114 -18291.84542115 entropy T*S EENTRO = 0.01165907 eigenvalues EBANDS = -2148.01437803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.45790427 eV energy without entropy = -376.46956334 energy(sigma->0) = -376.46179063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1221539E-01 (-0.9787454E-03) number of electron 183.9999917 magnetization augmentation part 6.0240110 magnetization Broyden mixing: rms(total) = 0.99168E-02 rms(broyden)= 0.99096E-02 rms(prec ) = 0.14919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6187 3.8842 2.5173 1.8374 1.0255 1.0255 1.1511 1.1511 0.9881 0.9881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21559.63854545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02301014 PAW double counting = 18416.82522201 -18271.96224858 entropy T*S EENTRO = 0.01165582 eigenvalues EBANDS = -2134.36007505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.47011967 eV energy without entropy = -376.48177549 energy(sigma->0) = -376.47400494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1013739E-01 (-0.3300669E-03) number of electron 183.9999917 magnetization augmentation part 6.0237208 magnetization Broyden mixing: rms(total) = 0.66089E-02 rms(broyden)= 0.66057E-02 rms(prec ) = 0.92966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7307 5.0542 2.5690 2.3891 1.0936 1.0936 1.1327 1.1327 0.9665 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21568.99927234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08278266 PAW double counting = 18406.66361202 -18261.79464841 entropy T*S EENTRO = 0.01165087 eigenvalues EBANDS = -2125.07524329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48025706 eV energy without entropy = -376.49190792 energy(sigma->0) = -376.48414068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8100733E-02 (-0.1443591E-03) number of electron 183.9999917 magnetization augmentation part 6.0232159 magnetization Broyden mixing: rms(total) = 0.42917E-02 rms(broyden)= 0.42890E-02 rms(prec ) = 0.58861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7637 5.8173 2.7311 2.4120 1.1829 1.1468 1.1468 0.9375 1.0058 1.0058 1.0075 1.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21574.21650705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.11266070 PAW double counting = 18408.90554356 -18264.03562032 entropy T*S EENTRO = 0.01165500 eigenvalues EBANDS = -2119.89695113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48835779 eV energy without entropy = -376.50001279 energy(sigma->0) = -376.49224279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7928052E-02 (-0.4512761E-04) number of electron 183.9999917 magnetization augmentation part 6.0236406 magnetization Broyden mixing: rms(total) = 0.31960E-02 rms(broyden)= 0.31952E-02 rms(prec ) = 0.42392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8292 6.2023 3.1048 2.4146 1.9878 1.0677 1.0677 1.0976 1.0976 0.9821 0.9821 0.9731 0.9731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21576.02525568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.10587387 PAW double counting = 18413.31851702 -18268.44668033 entropy T*S EENTRO = 0.01165372 eigenvalues EBANDS = -2118.09125589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.49628584 eV energy without entropy = -376.50793956 energy(sigma->0) = -376.50017041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8642467E-02 (-0.6826078E-04) number of electron 183.9999917 magnetization augmentation part 6.0234028 magnetization Broyden mixing: rms(total) = 0.20427E-02 rms(broyden)= 0.20416E-02 rms(prec ) = 0.25930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8382 6.7613 3.2869 2.2882 2.2882 1.2475 1.2475 1.0530 1.0530 0.9578 0.9578 0.9507 0.9507 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21577.23914769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.09704490 PAW double counting = 18421.35758472 -18276.48565631 entropy T*S EENTRO = 0.01165328 eigenvalues EBANDS = -2116.87726865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.50492831 eV energy without entropy = -376.51658158 energy(sigma->0) = -376.50881273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2452257E-02 (-0.1013168E-04) number of electron 183.9999917 magnetization augmentation part 6.0232488 magnetization Broyden mixing: rms(total) = 0.17553E-02 rms(broyden)= 0.17549E-02 rms(prec ) = 0.21285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8497 7.0458 3.6264 2.3837 2.3837 1.0751 1.0751 1.2088 1.2088 1.0833 1.0833 0.9406 0.9406 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21577.62958823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.09353388 PAW double counting = 18421.33880957 -18276.46654896 entropy T*S EENTRO = 0.01165401 eigenvalues EBANDS = -2116.48610227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.50738056 eV energy without entropy = -376.51903457 energy(sigma->0) = -376.51126523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2156874E-02 (-0.1230493E-04) number of electron 183.9999917 magnetization augmentation part 6.0232326 magnetization Broyden mixing: rms(total) = 0.91203E-03 rms(broyden)= 0.91101E-03 rms(prec ) = 0.11965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8534 7.4637 3.8361 2.4305 2.4305 1.0478 1.0478 1.1778 1.1778 1.1783 1.1783 1.0631 0.9418 0.9418 0.9425 0.9425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21577.92785182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.09082475 PAW double counting = 18421.67330797 -18276.80134210 entropy T*S EENTRO = 0.01165368 eigenvalues EBANDS = -2116.18699136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.50953744 eV energy without entropy = -376.52119112 energy(sigma->0) = -376.51342200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1029448E-02 (-0.3552547E-05) number of electron 183.9999917 magnetization augmentation part 6.0232222 magnetization Broyden mixing: rms(total) = 0.92428E-03 rms(broyden)= 0.92399E-03 rms(prec ) = 0.10917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9142 7.8814 4.4902 2.5827 2.5827 1.6984 1.0512 1.0512 1.2459 1.2459 1.0707 1.0707 0.9054 0.9714 0.9714 0.9041 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.08504990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08962860 PAW double counting = 18420.92885833 -18276.05688595 entropy T*S EENTRO = 0.01165403 eigenvalues EBANDS = -2116.02963344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51056689 eV energy without entropy = -376.52222091 energy(sigma->0) = -376.51445156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9181855E-03 (-0.4099959E-05) number of electron 183.9999917 magnetization augmentation part 6.0232250 magnetization Broyden mixing: rms(total) = 0.44236E-03 rms(broyden)= 0.44217E-03 rms(prec ) = 0.55477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9384 8.2278 4.9777 2.5761 2.5761 1.9924 1.1115 1.1115 1.1991 1.1991 1.0743 1.0743 1.0610 1.0610 0.9420 0.9420 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.15490384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08763101 PAW double counting = 18419.98814587 -18275.11615796 entropy T*S EENTRO = 0.01165389 eigenvalues EBANDS = -2115.95871548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51148507 eV energy without entropy = -376.52313896 energy(sigma->0) = -376.51536970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3134687E-03 (-0.1493841E-05) number of electron 183.9999917 magnetization augmentation part 6.0231980 magnetization Broyden mixing: rms(total) = 0.43418E-03 rms(broyden)= 0.43384E-03 rms(prec ) = 0.49784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9360 8.3394 5.2727 2.7616 2.6362 2.1371 1.1067 1.1067 1.2496 1.2496 1.0302 1.0302 1.0543 1.0543 1.0448 1.0448 0.8927 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.19502183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08775048 PAW double counting = 18420.13298971 -18275.26114646 entropy T*S EENTRO = 0.01165373 eigenvalues EBANDS = -2115.91888561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51179854 eV energy without entropy = -376.52345227 energy(sigma->0) = -376.51568312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1846422E-03 (-0.5517288E-06) number of electron 183.9999917 magnetization augmentation part 6.0232199 magnetization Broyden mixing: rms(total) = 0.21599E-03 rms(broyden)= 0.21591E-03 rms(prec ) = 0.26616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9306 8.5291 5.4549 3.0531 2.4759 2.2627 1.1240 1.1240 1.3376 1.2348 1.2348 1.1286 1.1286 0.9971 0.9971 0.9221 0.9261 0.9261 0.9119 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.21139253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08753182 PAW double counting = 18419.66339626 -18274.79159170 entropy T*S EENTRO = 0.01165381 eigenvalues EBANDS = -2115.90244227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51198318 eV energy without entropy = -376.52363699 energy(sigma->0) = -376.51586779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8009875E-04 (-0.3560404E-06) number of electron 183.9999917 magnetization augmentation part 6.0232180 magnetization Broyden mixing: rms(total) = 0.14137E-03 rms(broyden)= 0.14123E-03 rms(prec ) = 0.18059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 8.5354 5.8466 3.4097 2.5659 2.3265 1.1365 1.1365 1.3887 1.3887 1.3896 1.1959 1.1959 1.0441 1.0441 0.9147 0.9147 0.9707 0.9707 0.9172 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.22818296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08773679 PAW double counting = 18419.67441413 -18274.80261473 entropy T*S EENTRO = 0.01165382 eigenvalues EBANDS = -2115.88593177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51206328 eV energy without entropy = -376.52371710 energy(sigma->0) = -376.51594789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7013427E-04 (-0.2236307E-06) number of electron 183.9999917 magnetization augmentation part 6.0232096 magnetization Broyden mixing: rms(total) = 0.71240E-04 rms(broyden)= 0.71211E-04 rms(prec ) = 0.97059E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9950 8.6822 6.2531 3.9202 2.5350 2.5350 2.0876 1.1324 1.1324 1.2834 1.2834 1.1804 1.1804 1.0278 1.0278 0.9301 0.9301 1.0350 1.0350 0.8849 0.9096 0.9096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.23881345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08784895 PAW double counting = 18419.66520256 -18274.79336459 entropy T*S EENTRO = 0.01165375 eigenvalues EBANDS = -2115.87552208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51213342 eV energy without entropy = -376.52378716 energy(sigma->0) = -376.51601800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3108229E-04 (-0.1500266E-06) number of electron 183.9999917 magnetization augmentation part 6.0231996 magnetization Broyden mixing: rms(total) = 0.70911E-04 rms(broyden)= 0.70879E-04 rms(prec ) = 0.82512E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9737 8.6878 6.4505 4.1434 2.5820 2.5820 2.1451 1.1336 1.1336 1.2351 1.2351 1.0592 1.0592 1.2093 1.2093 1.0479 1.0479 0.9282 0.9282 0.9366 0.9366 0.8652 0.8652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.24663042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08786141 PAW double counting = 18419.77853389 -18274.90668234 entropy T*S EENTRO = 0.01165373 eigenvalues EBANDS = -2115.86776221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51216450 eV energy without entropy = -376.52381823 energy(sigma->0) = -376.51604907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9062005E-05 (-0.5529048E-07) number of electron 183.9999917 magnetization augmentation part 6.0231996 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15212.38915585 -Hartree energ DENC = -21578.24838693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.08780490 PAW double counting = 18419.80483321 -18274.93297253 entropy T*S EENTRO = 0.01165373 eigenvalues EBANDS = -2115.86596737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51217356 eV energy without entropy = -376.52382729 energy(sigma->0) = -376.51605814 -------------------------------------------------------------------------------------------------------- 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 -57.4112 2 -57.4214 3 -57.9058 4 -57.7772 5 -57.5450 6 -57.9176 7 -92.9701 8 -93.3691 9 -93.0164 10 -93.4409 11 -92.8349 12 -93.1843 13 -93.6866 14 -93.3677 15 -93.0567 16 -92.9615 17 -79.3184 18 -79.5875 19 -80.3765 20 -80.1454 21 -79.3872 22 -79.8585 23 -80.2519 24 -80.1767 25 -72.0901 26 -72.3948 27 -72.0167 28 -72.1864 29 -72.4828 30 -72.4584 31 -41.6374 32 -41.5084 33 -43.3502 34 -41.1833 35 -41.1576 36 -41.2726 37 -41.7394 38 -41.7551 39 -41.6880 40 -44.6929 41 -44.6028 42 -39.8478 43 -40.2354 44 -39.6513 45 -39.9963 46 -39.6652 47 -39.8810 48 -42.9737 49 -42.9909 50 -41.4168 51 -42.0132 52 -41.8859 53 -41.8641 54 -43.4772 55 -41.4495 56 -40.9301 57 -40.4255 58 -41.5346 59 -41.5506 60 -41.4372 61 -44.5989 62 -44.6574 63 -40.1667 64 -39.9496 65 -40.0158 66 -40.0081 67 -39.7328 68 -40.0202 69 -43.0755 70 -43.0385 71 -43.1328 72 -43.1350 E-fermi : -4.5952 XC(G=0): -1.0296 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9439 2.00000 2 -24.8322 2.00000 3 -24.3796 2.00000 4 -24.3526 2.00000 5 -24.1422 2.00000 6 -24.0673 2.00000 7 -23.5404 2.00000 8 -23.4541 2.00000 9 -20.6496 2.00000 10 -20.5686 2.00000 11 -20.4956 2.00000 12 -20.0044 2.00000 13 -19.6725 2.00000 14 -18.4407 2.00000 15 -17.2150 2.00000 16 -17.1938 2.00000 17 -16.6585 2.00000 18 -16.6193 2.00000 19 -16.2460 2.00000 20 -15.9575 2.00000 21 -13.6845 2.00000 22 -13.6425 2.00000 23 -13.3969 2.00000 24 -13.3497 2.00000 25 -12.9159 2.00000 26 -12.8560 2.00000 27 -12.4523 2.00000 28 -12.3816 2.00000 29 -12.3402 2.00000 30 -12.2493 2.00000 31 -11.7725 2.00000 32 -11.5494 2.00000 33 -11.4965 2.00000 34 -11.4641 2.00000 35 -11.2687 2.00000 36 -11.2154 2.00000 37 -10.6646 2.00000 38 -10.4443 2.00000 39 -10.1603 2.00000 40 -10.0347 2.00000 41 -9.9912 2.00000 42 -9.9043 2.00000 43 -9.8763 2.00000 44 -9.7514 2.00000 45 -9.5960 2.00000 46 -9.5618 2.00000 47 -9.5385 2.00000 48 -9.3914 2.00000 49 -9.3594 2.00000 50 -9.2330 2.00000 51 -9.2205 2.00000 52 -9.1281 2.00000 53 -9.0498 2.00000 54 -8.9948 2.00000 55 -8.8427 2.00000 56 -8.7879 2.00000 57 -8.6823 2.00000 58 -8.5856 2.00000 59 -8.5119 2.00000 60 -8.4300 2.00000 61 -8.3025 2.00000 62 -8.2495 2.00000 63 -8.1891 2.00000 64 -8.1074 2.00000 65 -8.0586 2.00000 66 -7.8848 2.00000 67 -7.8332 2.00000 68 -7.7704 2.00000 69 -7.7286 2.00000 70 -7.7155 2.00000 71 -7.3861 2.00000 72 -7.3061 2.00000 73 -7.2717 2.00000 74 -7.2248 2.00000 75 -7.1793 2.00000 76 -7.1102 2.00000 77 -7.0842 2.00000 78 -6.9190 2.00000 79 -6.8167 2.00000 80 -6.6768 2.00000 81 -6.5752 2.00000 82 -6.4962 2.00000 83 -6.3763 2.00000 84 -6.2108 2.00000 85 -5.9309 2.00000 86 -5.7975 2.00000 87 -5.7542 2.00000 88 -5.6662 2.00000 89 -5.6095 2.00000 90 -5.5173 2.00000 91 -5.2106 2.00012 92 -4.7635 1.99988 93 -1.7847 -0.00000 94 -0.7902 -0.00000 95 -0.7135 -0.00000 96 -0.5170 -0.00000 97 -0.3681 -0.00000 98 -0.2453 -0.00000 99 -0.0716 -0.00000 100 -0.0026 -0.00000 101 0.0367 -0.00000 102 0.1249 -0.00000 103 0.1897 -0.00000 104 0.2038 -0.00000 105 0.2948 -0.00000 106 0.3430 -0.00000 107 0.3762 -0.00000 108 0.4220 -0.00000 109 0.4516 -0.00000 110 0.4738 -0.00000 111 0.5364 -0.00000 112 0.5644 -0.00000 113 0.6468 -0.00000 114 0.6716 -0.00000 115 0.6825 -0.00000 116 0.7050 -0.00000 117 0.7472 0.00000 118 0.7722 0.00000 119 0.7924 0.00000 120 0.8283 0.00000 121 0.8398 0.00000 122 0.8785 0.00000 123 0.9003 0.00000 124 0.9300 0.00000 125 0.9838 0.00000 126 1.0176 0.00000 127 1.0244 0.00000 128 1.0676 0.00000 129 1.0755 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 10.171 13.524 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.524 17.982 0.001 0.004 -0.001 -0.004 -0.013 0.003 0.001 0.001 -4.306 0.002 -0.003 8.426 -0.003 0.006 0.003 0.004 0.002 -4.304 0.001 -0.003 8.422 -0.001 -0.001 -0.001 -0.003 0.001 -4.300 0.006 -0.001 8.413 -0.003 -0.004 8.426 -0.003 0.006 -18.620 0.005 -0.010 -0.010 -0.013 -0.003 8.422 -0.001 0.005 -18.613 0.002 0.002 0.003 0.006 -0.001 8.413 -0.010 0.002 -18.596 total augmentation occupancy for first ion, spin component: 1 7.407 -3.162 0.085 0.181 -0.012 0.013 0.029 -0.001 -3.162 1.377 -0.063 -0.146 0.016 -0.007 -0.016 0.001 0.085 -0.063 1.594 -0.006 -0.007 0.138 -0.004 0.006 0.181 -0.146 -0.006 1.601 0.018 -0.004 0.134 0.000 -0.012 0.016 -0.007 0.018 1.637 0.006 0.000 0.127 0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001 0.029 -0.016 -0.004 0.134 0.000 -0.001 0.011 -0.000 -0.001 0.001 0.006 0.000 0.127 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 4328.26012 4664.51585 6219.60069 509.57931 -600.76862 1097.05794 Hartree 6318.13345 6818.86851 8441.25172 487.31149 -506.22359 1068.91802 E(xc) -720.75340 -721.65248 -721.36565 0.01629 -0.37373 -0.21811 Local -12627.37422-13480.12755-16633.99047 -998.21982 1082.90388 -2164.79879 n-local -60.52643 -56.45467 -56.61718 -2.33964 1.33730 0.43626 augment 10.51106 10.43502 9.02814 -0.10429 1.45140 -0.39016 Kinetic 2734.69404 2729.87764 2710.06174 11.89455 20.11073 -3.30647 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.2926377 -21.7749455 -19.2682594 8.1378912 -1.5626254 -2.3013084 in kB -0.7641741 -3.8763693 -3.4301298 1.4487050 -0.2781781 -0.4096782 external PRESSURE = -2.6902244 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 ----------------------------------------------------------------------------------------------- 0.117E+03 -.313E+02 -.107E+03 -.117E+03 0.302E+02 0.104E+03 -.620E+00 0.102E+01 0.317E+01 -.607E-05 -.429E-04 0.248E-04 0.683E+02 0.189E+03 0.276E+02 -.679E+02 -.186E+03 -.272E+02 -.391E+00 -.290E+01 -.342E+00 0.509E-04 0.483E-05 0.148E-06 0.163E+03 0.114E+03 0.272E+02 -.161E+03 -.111E+03 -.270E+02 -.176E+01 -.259E+01 -.208E+00 0.606E-04 0.477E-04 0.444E-05 -.186E+03 -.243E+02 -.643E+02 0.186E+03 0.235E+02 0.611E+02 -.437E+00 0.158E+01 0.310E+01 0.507E-05 0.165E-04 -.107E-03 0.513E+02 -.646E+02 -.153E+03 -.498E+02 0.659E+02 0.151E+03 -.383E+01 -.211E+01 -.202E-01 -.341E-04 0.602E-04 0.578E-04 0.547E+02 -.139E+03 -.568E+02 -.526E+02 0.137E+03 0.555E+02 -.202E+01 0.203E+01 0.140E+01 -.105E-04 -.126E-03 0.599E-04 0.968E+02 0.646E+02 0.755E+01 -.994E+02 -.657E+02 -.814E+01 0.250E+01 0.112E+01 0.734E+00 -.223E-04 -.877E-04 -.938E-04 0.131E+03 0.230E+02 -.151E+02 -.130E+03 -.258E+02 0.177E+02 -.542E+00 0.283E+01 -.257E+01 0.177E-04 0.502E-04 0.402E-04 -.123E+02 -.146E+03 -.186E+02 0.986E+01 0.146E+03 0.141E+02 0.195E+01 -.179E+00 0.396E+01 0.217E-03 0.121E-03 -.535E-05 -.804E+02 0.848E+02 0.920E+02 0.818E+02 -.859E+02 -.890E+02 -.954E+00 0.279E+01 -.294E+01 -.167E-04 0.457E-04 -.793E-04 0.891E+01 0.159E+03 -.954E+02 -.955E+01 -.162E+03 0.964E+02 0.641E+00 0.227E+01 -.967E+00 -.707E-04 0.271E-04 0.396E-04 -.948E+02 -.652E+02 -.299E+02 0.939E+02 0.662E+02 0.336E+02 -.143E+00 0.349E+00 -.466E+01 -.358E-04 0.528E-04 -.136E-03 -.459E+02 -.802E+02 -.506E+02 0.455E+02 0.809E+02 0.521E+02 0.975E-01 -.354E+00 -.170E+01 0.984E-05 -.900E-04 -.589E-04 -.194E+03 0.102E+03 0.617E+02 0.197E+03 -.106E+03 -.633E+02 -.315E+01 0.444E+01 0.199E+01 0.433E-04 -.109E-03 -.779E-04 0.419E+02 0.993E+02 0.864E+02 -.441E+02 -.100E+03 -.891E+02 0.223E+01 0.784E+00 0.299E+01 -.926E-05 0.339E-04 0.238E-04 0.629E+02 0.119E+03 -.947E+02 -.644E+02 -.119E+03 0.975E+02 0.118E+01 -.379E+00 -.301E+01 0.434E-04 -.325E-04 -.916E-04 -.606E+02 -.516E+02 0.274E+03 0.964E+02 0.463E+02 -.285E+03 -.359E+02 0.532E+01 0.111E+02 0.716E-04 -.169E-04 -.944E-04 0.122E+03 -.822E+02 -.152E+03 -.135E+03 0.837E+02 0.173E+03 0.111E+02 -.189E+01 -.202E+02 0.132E-03 -.344E-04 0.685E-04 0.794E+02 -.120E+03 0.245E+03 -.451E+02 0.113E+03 -.243E+03 -.344E+02 0.716E+01 -.245E+01 0.151E-03 -.174E-03 -.522E-04 0.251E+03 -.230E+03 -.531E+02 -.235E+03 0.264E+03 0.451E+02 -.156E+02 -.337E+02 0.803E+01 0.144E-03 -.512E-04 0.132E-03 0.544E+02 -.147E+02 0.225E+03 -.822E+02 -.754E+01 -.225E+03 0.284E+02 0.223E+02 0.664E+00 0.207E-04 -.318E-04 -.223E-03 -.256E+03 0.724E+02 -.233E+02 0.265E+03 -.768E+02 0.324E+02 -.774E+01 0.191E+01 -.966E+01 0.169E-04 -.142E-03 -.168E-03 -.734E+02 -.102E+03 0.256E+03 0.627E+02 0.693E+02 -.260E+03 0.110E+02 0.330E+02 0.374E+01 -.130E-04 -.231E-03 -.149E-03 -.291E+03 -.207E+03 0.104E+01 0.315E+03 0.203E+03 -.304E+02 -.244E+02 0.456E+01 0.292E+02 -.557E-04 -.229E-03 0.312E-04 -.173E+02 0.914E+02 -.331E+02 0.166E+02 -.949E+02 0.348E+02 0.122E+01 0.355E+01 -.218E+01 -.169E-04 -.175E-04 -.284E-04 0.881E+02 0.392E+02 -.213E+03 -.869E+02 -.546E+02 0.216E+03 -.157E+01 0.161E+02 -.346E+01 -.609E-04 0.134E-03 -.213E-04 -.442E+02 -.133E+03 0.155E+03 0.294E+02 0.137E+03 -.172E+03 0.177E+02 -.355E+01 0.193E+02 -.179E-04 0.103E-03 0.638E-06 -.437E+02 0.118E+03 0.104E+02 0.418E+02 -.118E+03 -.105E+02 0.172E+01 -.215E+00 -.129E+00 0.214E-04 -.993E-05 -.123E-04 -.853E+02 0.928E+02 -.209E+03 0.744E+02 -.983E+02 0.213E+03 0.118E+02 0.564E+01 -.332E+01 0.130E-03 -.340E-04 -.838E-04 -.762E+02 0.183E+03 0.103E+03 0.621E+02 -.184E+03 -.109E+03 0.141E+02 0.114E+01 0.608E+01 -.147E-04 0.187E-03 0.888E-04 0.467E+02 0.284E+02 -.732E+02 -.482E+02 -.311E+02 0.775E+02 0.144E+01 0.273E+01 -.429E+01 -.667E-05 -.563E-05 0.447E-04 0.119E+02 -.751E+02 -.428E+02 -.105E+02 0.799E+02 0.446E+02 -.140E+01 -.479E+01 -.179E+01 0.267E-05 0.310E-05 0.283E-04 0.467E+02 -.501E+02 0.788E+02 -.525E+02 0.537E+02 -.826E+02 0.590E+01 -.370E+01 0.388E+01 0.957E-05 -.688E-05 -.222E-04 0.294E+02 0.646E+02 -.497E+02 -.302E+02 -.669E+02 0.545E+02 0.721E+00 0.229E+01 -.482E+01 0.211E-04 -.667E-05 0.711E-05 -.327E+02 0.616E+02 0.340E+02 0.373E+02 -.634E+02 -.360E+02 -.465E+01 0.188E+01 0.195E+01 0.180E-04 -.148E-04 0.139E-05 0.520E+02 0.596E+02 0.417E+02 -.558E+02 -.613E+02 -.450E+02 0.385E+01 0.171E+01 0.329E+01 0.277E-04 -.512E-05 -.422E-05 0.741E+02 0.144E+02 0.473E+02 -.781E+02 -.138E+02 -.511E+02 0.392E+01 -.585E+00 0.369E+01 0.117E-04 0.267E-05 -.172E-04 0.591E+02 0.405E+02 -.477E+02 -.613E+02 -.423E+02 0.522E+02 0.226E+01 0.173E+01 -.452E+01 0.518E-05 0.116E-04 0.314E-04 0.552E+01 0.683E+02 0.278E+02 -.229E+01 -.723E+02 -.295E+02 -.323E+01 0.397E+01 0.171E+01 0.222E-04 0.146E-05 -.164E-04 0.674E+02 -.587E+02 0.944E+02 -.720E+02 0.625E+02 -.100E+03 0.464E+01 -.381E+01 0.571E+01 0.322E-04 -.314E-04 -.132E-04 0.115E+03 0.222E+01 -.458E+02 -.122E+03 -.424E+01 0.492E+02 0.728E+01 0.205E+01 -.341E+01 0.782E-04 0.137E-04 0.693E-05 0.105E+02 -.317E+02 0.511E+02 -.119E+02 0.319E+02 -.536E+02 -.104E+01 -.650E+00 0.272E+01 0.357E-04 0.173E-04 -.188E-05 0.574E+01 -.616E+02 -.366E+02 -.552E+01 0.635E+02 0.383E+02 -.290E+00 -.213E+01 -.174E+01 0.213E-04 0.192E-04 0.124E-04 -.169E+02 0.140E+02 -.959E+01 0.184E+02 -.142E+02 0.106E+02 -.202E+01 0.530E+00 -.174E+01 -.164E-04 -.550E-05 -.142E-04 -.678E+01 0.354E+02 0.464E+02 0.672E+01 -.363E+02 -.477E+02 -.557E+00 0.158E+01 0.210E+01 -.635E-05 0.370E-05 -.221E-05 0.288E+02 0.622E+02 -.747E+01 -.309E+02 -.646E+02 0.655E+01 0.195E+01 0.222E+01 0.103E+01 0.996E-06 -.779E-05 -.109E-04 -.174E+02 0.397E+02 -.336E+02 0.200E+02 -.409E+02 0.347E+02 -.253E+01 0.128E+01 -.123E+01 -.133E-04 0.783E-05 -.246E-04 0.850E+02 -.222E+02 -.305E+02 -.915E+02 0.245E+02 0.295E+02 0.656E+01 -.253E+01 0.860E+00 0.245E-04 0.573E-05 0.166E-04 -.190E+02 -.451E+02 -.783E+02 0.224E+02 0.491E+02 0.826E+02 -.316E+01 -.432E+01 -.459E+01 -.310E-04 0.865E-05 -.321E-04 -.554E+02 -.386E+02 0.949E+01 0.595E+02 0.401E+02 -.902E+01 -.499E+01 -.145E+01 -.116E+01 -.397E-04 0.952E-05 -.289E-04 0.851E+01 -.722E+02 -.294E+01 -.555E+01 0.720E+02 0.179E+01 0.337E+00 -.160E+01 -.138E+00 0.175E-04 0.760E-05 -.791E-05 -.219E+02 -.154E+02 -.808E+02 0.207E+02 0.158E+02 0.860E+02 0.180E+01 -.878E-01 -.498E+01 -.858E-05 0.940E-05 0.264E-04 -.992E+02 0.433E+01 -.107E+02 0.105E+03 -.493E+01 0.104E+02 -.559E+01 0.400E+00 0.797E-01 -.440E-05 -.443E-05 -.182E-04 -.265E+02 -.509E+02 0.956E+02 0.292E+02 0.562E+02 -.101E+03 -.269E+01 -.531E+01 0.541E+01 -.158E-04 -.440E-04 -.114E-04 -.286E+00 -.310E+02 -.829E+02 0.794E+00 0.330E+02 0.879E+02 -.307E+00 -.194E+01 -.515E+01 -.150E-04 0.198E-04 0.345E-04 0.965E+01 0.323E+02 -.396E+02 -.106E+02 -.349E+02 0.402E+02 -.353E+00 0.441E+01 0.578E-01 -.490E-05 -.113E-04 0.892E-05 0.535E+02 -.339E+02 -.582E+01 -.545E+02 0.339E+02 0.576E+01 0.300E+01 -.141E+01 0.185E+01 -.235E-04 0.161E-04 0.816E-05 0.139E+02 -.806E+02 0.141E+02 -.140E+02 0.851E+02 -.161E+02 0.350E+00 -.477E+01 0.203E+01 -.154E-04 -.316E-04 0.130E-04 0.636E+01 -.369E+02 -.713E+02 -.624E+01 0.376E+02 0.765E+02 -.356E-01 -.721E+00 -.524E+01 -.527E-05 -.154E-04 0.561E-04 0.626E+02 -.139E+02 0.154E+01 -.670E+02 0.116E+02 -.265E+01 0.474E+01 0.212E+01 0.109E+01 -.278E-04 -.253E-04 0.452E-05 -.270E+02 -.846E+02 0.920E+02 0.283E+02 0.906E+02 -.973E+02 -.137E+01 -.599E+01 0.547E+01 -.135E-04 -.743E-04 -.159E-04 -.345E+02 -.812E+02 -.810E+02 0.347E+02 0.863E+02 0.878E+02 -.131E+00 -.495E+01 -.671E+01 -.863E-05 -.539E-04 0.642E-05 -.445E+02 0.142E+02 0.541E+02 0.451E+02 -.144E+02 -.573E+02 -.562E+00 0.154E+00 0.308E+01 0.101E-04 0.455E-05 -.147E-04 -.722E+02 0.300E+02 -.179E+02 0.748E+02 -.312E+02 0.197E+02 -.243E+01 0.899E+00 -.179E+01 -.630E-05 -.116E-04 -.125E-04 0.340E+02 0.461E+02 0.112E+01 -.364E+02 -.474E+02 -.149E+00 0.257E+01 0.137E+01 -.923E+00 -.152E-04 0.982E-07 0.308E-05 0.410E+01 0.811E+00 0.535E+02 -.468E+01 0.107E+01 -.560E+02 0.578E+00 -.180E+01 0.252E+01 0.533E-05 0.141E-04 0.877E-06 0.306E+02 -.407E+01 -.310E+02 -.327E+02 0.598E+01 0.313E+02 0.220E+01 -.205E+01 -.545E+00 0.254E-05 -.145E-05 -.159E-04 0.159E+02 0.589E+02 -.244E+02 -.170E+02 -.617E+02 0.247E+02 0.119E+01 0.282E+01 -.336E+00 0.989E-05 0.315E-05 -.353E-04 -.257E+02 -.542E+02 -.582E+02 0.265E+02 0.605E+02 0.600E+02 -.811E+00 -.671E+01 -.182E+01 0.161E-04 0.770E-05 -.189E-05 -.777E+02 0.557E+02 -.475E+02 0.827E+02 -.591E+02 0.490E+02 -.552E+01 0.373E+01 -.176E+01 0.201E-04 -.457E-06 -.181E-04 -.710E+02 0.119E+02 0.654E+02 0.761E+02 -.104E+02 -.702E+02 -.513E+01 -.152E+01 0.476E+01 0.181E-05 0.419E-04 0.990E-05 -.355E+02 0.845E+02 -.309E+02 0.373E+02 -.899E+02 0.350E+02 -.190E+01 0.547E+01 -.414E+01 -.146E-04 0.483E-04 0.841E-05 ----------------------------------------------------------------------------------------------- 0.233E+02 -.524E+02 -.282E+02 -.178E-12 0.284E-12 0.128E-12 -.232E+02 0.524E+02 0.282E+02 0.853E-03 -.656E-03 -.922E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.78363 10.49679 5.17901 0.045782 -0.091780 0.007517 8.38435 7.88204 4.46765 0.014326 0.045958 0.040253 4.47950 9.06661 3.70535 0.017511 -0.000229 0.022559 19.63303 12.91663 7.01168 -1.127657 0.801054 -0.092192 17.12244 11.66738 7.96977 -2.343296 -0.842395 -2.100481 17.53333 15.51982 6.98460 0.142944 -0.107775 0.079660 8.38139 9.75124 4.55215 -0.058091 -0.000746 0.148094 5.41105 10.66674 3.97258 -0.158273 0.042441 0.004531 11.00081 10.66245 5.67341 -0.443428 0.064794 -0.529346 13.30352 9.26367 5.10304 0.499258 1.698185 0.106529 11.52085 8.32333 7.56710 0.003321 -0.428856 -0.011682 18.36880 11.62405 6.58207 -1.095693 1.302436 -0.956587 19.09597 14.60602 6.30486 -0.302054 0.349985 -0.170799 18.79220 8.45054 6.22201 0.166675 0.909963 0.374925 16.76851 6.47313 5.18063 0.058810 0.062298 0.222970 16.65681 7.35602 8.13258 -0.317052 0.192142 -0.223320 8.79791 10.36810 3.07636 -0.138708 0.021817 -0.010768 9.43987 10.26129 5.71791 -1.188351 -0.353000 0.359869 6.15672 11.21242 2.57554 -0.074090 0.015909 -0.073960 4.34825 11.87572 4.39793 -0.163031 0.044490 -0.041681 17.53513 11.82987 5.10136 0.686401 0.045107 0.808289 18.77747 10.08289 6.64670 0.870610 -2.564533 -0.550863 18.83722 14.37382 4.66169 0.285478 -0.055465 0.077742 20.39728 15.64704 6.46645 -0.140541 -0.084263 -0.149936 11.90379 9.26508 6.15642 0.496567 0.065449 -0.476676 10.72859 9.11888 8.86428 -0.333440 0.711951 0.321070 13.05780 11.11514 4.40457 2.873212 0.213321 2.394054 17.37179 7.49014 6.52114 -0.214262 -0.159981 -0.173145 17.74103 7.72261 9.39731 0.921561 0.091547 0.607722 17.79873 5.20840 4.59534 0.032389 0.065388 0.136378 6.47567 9.92040 6.06546 -0.101844 -0.003898 0.019754 7.07309 11.49957 5.53885 -0.061147 -0.002370 -0.026776 8.05501 10.81998 2.61935 0.071521 -0.037250 0.048897 8.22778 7.42134 5.45527 -0.011773 0.019948 -0.024582 9.33939 7.50372 4.06821 -0.046123 0.059544 0.008458 7.58428 7.54127 3.79294 0.006249 -0.059632 -0.010208 3.68559 9.19379 2.95866 -0.097378 -0.039707 -0.081785 4.01431 8.72348 4.64353 -0.009558 0.001944 -0.015398 5.14687 8.26317 3.35835 -0.003597 0.024188 -0.010751 5.59229 11.65156 1.91897 0.025826 0.000114 0.000442 3.50531 11.60746 4.79372 -0.021622 0.026640 -0.000005 11.38955 11.08418 4.23790 -2.449719 -0.435131 0.138719 11.19249 11.86620 6.60989 -0.066174 -0.240780 -0.032194 14.48740 8.95533 6.07322 -0.498409 0.364221 -0.749903 13.57395 8.32246 3.87033 -0.618590 0.670553 0.803347 10.59153 7.26941 7.09614 -0.146094 -0.211876 0.101746 12.76164 7.71771 8.13898 0.049559 0.083822 -0.150842 9.78556 9.49058 8.72957 0.021253 -0.231921 -0.124198 11.19642 9.75398 9.51706 0.206305 -0.283274 -0.208535 14.09552 11.38321 4.64771 -0.954652 0.120008 -0.692356 12.02055 11.98318 5.15838 3.296055 -1.867073 -1.290204 19.26798 12.94312 8.05441 0.656191 0.272335 0.237391 20.71740 12.83665 6.98537 0.220363 -0.193346 -0.244097 17.88305 12.48116 4.45621 -0.001285 -0.032544 0.408892 17.20465 12.06264 8.98690 0.200307 0.135008 -0.180102 17.18079 10.49151 7.96495 -1.296862 1.898953 0.646436 16.12456 12.11436 7.38946 1.980931 -1.425956 1.793067 17.47967 16.53998 6.54306 0.240906 -0.307525 0.015491 17.55810 15.66692 8.08072 0.076137 -0.083744 -0.093975 16.54939 15.06190 6.75474 0.417613 -0.180250 -0.019195 19.00258 15.09937 4.03607 -0.016813 -0.017947 0.205162 20.38669 16.20944 7.25369 0.038745 0.137431 0.064194 19.05320 8.34702 4.76344 0.062846 -0.053256 -0.118736 19.93608 7.99631 7.04730 0.120845 -0.264692 -0.045301 15.51120 5.81398 5.66764 0.164413 0.139696 0.047250 16.51086 7.32643 3.99352 0.003447 0.074427 -0.029938 15.57672 8.36987 8.37778 0.052485 -0.136477 -0.245361 16.10260 5.97459 8.27724 0.112877 0.034331 -0.040718 17.86943 8.70798 9.65528 -0.060010 -0.399431 -0.007656 18.57393 7.16944 9.64887 -0.482931 0.302840 -0.224023 18.53808 5.42984 3.93039 -0.039111 0.007356 0.030696 18.08141 4.43371 5.19612 -0.058065 0.079514 -0.053828 ----------------------------------------------------------------------------------- total drift: 0.047762 0.005481 -0.021767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -376.5121735607 eV energy without entropy= -376.5238272880 energy(sigma->0) = -376.51605814 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.507 0.013 2.193 2 0.672 1.503 0.017 2.191 3 0.672 1.506 0.017 2.195 4 0.674 1.485 0.014 2.173 5 0.664 1.437 0.014 2.115 6 0.669 1.474 0.017 2.160 7 0.670 0.966 0.334 1.970 8 0.674 0.970 0.324 1.969 9 0.675 0.986 0.315 1.976 10 0.679 0.874 0.174 1.727 11 0.679 0.990 0.243 1.912 12 0.667 0.962 0.348 1.977 13 0.667 0.921 0.297 1.885 14 0.672 0.946 0.258 1.876 15 0.678 0.966 0.225 1.869 16 0.680 0.980 0.238 1.898 17 1.244 2.947 0.010 4.202 18 1.243 2.980 0.006 4.229 19 1.242 2.952 0.010 4.204 20 1.245 2.945 0.011 4.201 21 1.244 2.926 0.009 4.180 22 1.235 2.988 0.005 4.227 23 1.241 2.949 0.010 4.200 24 1.246 2.941 0.011 4.198 25 0.974 2.203 0.007 3.183 26 0.966 2.228 0.014 3.207 27 1.057 1.911 0.010 2.978 28 0.974 2.176 0.006 3.156 29 0.961 2.233 0.013 3.207 30 0.964 2.228 0.014 3.206 31 0.160 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 0.162 0.002 0.000 0.165 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 0.140 0.001 0.000 0.141 43 0.146 0.001 0.000 0.147 44 0.143 0.001 0.000 0.144 45 0.140 0.001 0.000 0.141 46 0.154 0.001 0.000 0.154 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.164 49 0.159 0.004 0.000 0.163 50 0.148 0.003 0.000 0.151 51 0.101 0.001 0.000 0.103 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.163 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.164 56 0.148 0.002 0.000 0.150 57 0.138 0.001 0.000 0.139 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.153 0.006 0.000 0.159 62 0.156 0.006 0.000 0.162 63 0.153 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.150 0.001 0.000 0.151 66 0.152 0.001 0.000 0.152 67 0.150 0.001 0.000 0.151 68 0.151 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.157 0.004 0.000 0.161 71 0.161 0.004 0.000 0.165 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.04 55.18 2.99 91.21 total amount of memory used by VASP MPI-rank0 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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): 651.029 User time (sec): 585.096 System time (sec): 65.933 Elapsed time (sec): 653.026 Maximum memory used (kb): 1292248. Average memory used (kb): N/A Minor page faults: 362967 Major page faults: 0 Voluntary context switches: 11202