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 13:21:26 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 0.204 0.527 0.313- 31 1.10 32 1.11 8 1.87 7 1.89 2 0.258 0.399 0.256- 36 1.09 34 1.10 35 1.10 7 1.89 3 0.128 0.458 0.209- 37 1.11 38 1.11 39 1.11 8 1.88 4 0.654 0.636 0.504- 53 1.10 52 1.10 13 1.83 12 1.93 5 0.557 0.579 0.493- 55 1.10 56 1.12 57 1.14 12 1.87 6 0.607 0.772 0.503- 60 1.10 58 1.10 59 1.10 13 1.85 7 0.258 0.493 0.268- 18 1.59 17 1.68 2 1.89 1 1.89 8 0.159 0.538 0.229- 20 1.67 19 1.69 1 1.87 3 1.88 9 0.350 0.541 0.341- 43 1.48 42 1.52 18 1.75 25 1.79 10 0.440 0.479 0.348- 45 1.49 44 1.53 27 1.75 25 1.76 11 0.363 0.422 0.470- 47 1.44 46 1.50 26 1.70 25 1.80 12 0.615 0.572 0.448- 22 1.67 21 1.68 5 1.87 4 1.93 13 0.653 0.721 0.460- 24 1.64 23 1.69 4 1.83 6 1.85 14 0.643 0.419 0.452- 64 1.52 63 1.59 22 1.62 28 1.71 15 0.584 0.315 0.388- 65 1.56 30 1.56 66 1.63 28 1.68 16 0.571 0.368 0.572- 67 1.41 68 1.45 28 1.73 29 2.18 17 0.272 0.535 0.175- 33 1.02 7 1.68 18 0.295 0.510 0.340- 7 1.59 9 1.75 19 0.185 0.565 0.136- 40 0.95 8 1.69 20 0.122 0.600 0.247- 41 0.96 8 1.67 21 0.621 0.579 0.337- 54 1.00 12 1.68 22 0.632 0.496 0.479- 14 1.62 12 1.67 23 0.650 0.713 0.348- 61 0.95 13 1.69 24 0.702 0.757 0.480- 62 1.04 13 1.64 25 0.384 0.474 0.382- 10 1.76 9 1.79 11 1.80 26 0.336 0.465 0.552- 49 1.00 48 1.04 11 1.70 27 0.461 0.560 0.358- 50 1.02 51 1.08 10 1.75 28 0.599 0.368 0.471- 15 1.68 14 1.71 16 1.73 29 0.617 0.388 0.682- 69 0.65 70 0.77 16 2.18 30 0.617 0.260 0.357- 72 1.09 71 1.21 15 1.56 31 0.192 0.496 0.369- 1 1.10 32 0.211 0.578 0.338- 1 1.11 33 0.244 0.547 0.141- 17 1.02 34 0.254 0.380 0.324- 2 1.10 35 0.290 0.381 0.230- 2 1.10 36 0.231 0.381 0.214- 2 1.09 37 0.100 0.461 0.160- 3 1.11 38 0.114 0.439 0.273- 3 1.11 39 0.151 0.418 0.185- 3 1.11 40 0.168 0.584 0.090- 19 0.95 41 0.094 0.589 0.276- 20 0.96 42 0.365 0.558 0.247- 9 1.52 43 0.349 0.600 0.402- 9 1.48 44 0.464 0.427 0.404- 10 1.53 45 0.443 0.464 0.250- 10 1.49 46 0.330 0.374 0.429- 11 1.50 47 0.401 0.390 0.507- 11 1.44 48 0.304 0.483 0.548- 26 1.04 49 0.355 0.489 0.597- 26 1.00 50 0.481 0.575 0.307- 27 1.02 51 0.472 0.579 0.423- 27 1.08 52 0.649 0.637 0.577- 4 1.10 53 0.687 0.611 0.496- 4 1.10 54 0.629 0.626 0.322- 21 1.00 55 0.559 0.565 0.563- 5 1.10 56 0.531 0.548 0.459- 5 1.12 57 0.544 0.633 0.490- 5 1.14 58 0.605 0.822 0.474- 6 1.10 59 0.608 0.776 0.576- 6 1.10 60 0.575 0.747 0.486- 6 1.10 61 0.656 0.751 0.313- 23 0.95 62 0.702 0.799 0.522- 24 1.04 63 0.658 0.414 0.350- 14 1.59 64 0.684 0.398 0.505- 14 1.52 65 0.539 0.281 0.413- 15 1.56 66 0.571 0.359 0.300- 15 1.63 67 0.541 0.422 0.578- 16 1.41 68 0.556 0.301 0.588- 16 1.45 69 0.619 0.420 0.674- 29 0.65 70 0.633 0.359 0.670- 29 0.77 71 0.646 0.271 0.303- 30 1.21 72 0.631 0.221 0.400- 30 1.09 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) 0.203764790 0.527326530 0.313319180 0.257532800 0.399116370 0.256238120 0.127519270 0.457616320 0.208958140 0.654119030 0.635892370 0.504444360 0.556603600 0.579493990 0.492612040 0.606505760 0.771620460 0.503019100 0.258097070 0.493097600 0.267885830 0.158542650 0.538142590 0.228823170 0.349878810 0.541015820 0.341324100 0.440082230 0.479448870 0.347564940 0.362537830 0.422272480 0.469835850 0.614649710 0.572158720 0.448338150 0.653462020 0.721220310 0.459921800 0.643071320 0.419226170 0.451724020 0.583879650 0.315479030 0.388204580 0.571364540 0.368169350 0.572232460 0.272235340 0.534997130 0.174656680 0.295195840 0.510096280 0.340252530 0.185119460 0.564923420 0.136064710 0.121892780 0.599569100 0.246717390 0.620654890 0.579036090 0.337050650 0.631710340 0.495796590 0.478673360 0.649699190 0.712808720 0.348038430 0.701633010 0.757280380 0.479606880 0.384055590 0.474464500 0.382415330 0.336132350 0.464591510 0.552413260 0.461286830 0.560466600 0.358376810 0.598543580 0.367756360 0.470571150 0.617243440 0.388139760 0.682001990 0.617268860 0.260269260 0.356688500 0.192370650 0.495726330 0.369067710 0.211490070 0.578273870 0.337683370 0.243828050 0.546792830 0.140580460 0.253809710 0.379553380 0.324116330 0.289734760 0.381494950 0.229679110 0.230862740 0.380501450 0.214034440 0.099739690 0.461488530 0.160494090 0.113533000 0.439275900 0.272961040 0.150822080 0.418240620 0.185264280 0.167965910 0.584478390 0.090007130 0.094430840 0.589463450 0.276239960 0.364984670 0.557698410 0.247050720 0.349215230 0.599556080 0.401857960 0.464052550 0.427412480 0.404353020 0.442950420 0.464431120 0.250157850 0.329789630 0.374249950 0.429307210 0.401149260 0.389596210 0.506658680 0.303667560 0.483018590 0.547503780 0.354789330 0.489057450 0.597143190 0.481462200 0.574914880 0.307191960 0.471729640 0.578696760 0.422899620 0.648701150 0.637218450 0.577274170 0.686764340 0.611483120 0.495511100 0.628622640 0.626308800 0.322484210 0.559067230 0.564542700 0.562838730 0.531150400 0.547902130 0.458534850 0.544277320 0.633357110 0.490051910 0.605035980 0.821930870 0.474216730 0.607724790 0.775825650 0.575886880 0.575008110 0.747180740 0.485560160 0.655791910 0.751163160 0.312831550 0.701940640 0.798760520 0.521844230 0.657538880 0.414443670 0.349778950 0.683975230 0.398024380 0.504738380 0.538910490 0.280996720 0.412595500 0.571256120 0.359342860 0.300394670 0.541089570 0.422121310 0.578323680 0.555523280 0.300636700 0.588133870 0.619305490 0.420225380 0.674403310 0.632560120 0.358703470 0.669939720 0.646242280 0.270714920 0.302696760 0.630530870 0.221006120 0.399542330 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) 0.20376479 0.52732653 0.31331918 0.25753280 0.39911637 0.25623812 0.12751927 0.45761632 0.20895814 0.65411903 0.63589237 0.50444436 0.55660360 0.57949399 0.49261204 0.60650576 0.77162046 0.50301910 0.25809707 0.49309760 0.26788583 0.15854265 0.53814259 0.22882317 0.34987881 0.54101582 0.34132410 0.44008223 0.47944887 0.34756494 0.36253783 0.42227248 0.46983585 0.61464971 0.57215872 0.44833815 0.65346202 0.72122031 0.45992180 0.64307132 0.41922617 0.45172402 0.58387965 0.31547903 0.38820458 0.57136454 0.36816935 0.57223246 0.27223534 0.53499713 0.17465668 0.29519584 0.51009628 0.34025253 0.18511946 0.56492342 0.13606471 0.12189278 0.59956910 0.24671739 0.62065489 0.57903609 0.33705065 0.63171034 0.49579659 0.47867336 0.64969919 0.71280872 0.34803843 0.70163301 0.75728038 0.47960688 0.38405559 0.47446450 0.38241533 0.33613235 0.46459151 0.55241326 0.46128683 0.56046660 0.35837681 0.59854358 0.36775636 0.47057115 0.61724344 0.38813976 0.68200199 0.61726886 0.26026926 0.35668850 0.19237065 0.49572633 0.36906771 0.21149007 0.57827387 0.33768337 0.24382805 0.54679283 0.14058046 0.25380971 0.37955338 0.32411633 0.28973476 0.38149495 0.22967911 0.23086274 0.38050145 0.21403444 0.09973969 0.46148853 0.16049409 0.11353300 0.43927590 0.27296104 0.15082208 0.41824062 0.18526428 0.16796591 0.58447839 0.09000713 0.09443084 0.58946345 0.27623996 0.36498467 0.55769841 0.24705072 0.34921523 0.59955608 0.40185796 0.46405255 0.42741248 0.40435302 0.44295042 0.46443112 0.25015785 0.32978963 0.37424995 0.42930721 0.40114926 0.38959621 0.50665868 0.30366756 0.48301859 0.54750378 0.35478933 0.48905745 0.59714319 0.48146220 0.57491488 0.30719196 0.47172964 0.57869676 0.42289962 0.64870115 0.63721845 0.57727417 0.68676434 0.61148312 0.49551110 0.62862264 0.62630880 0.32248421 0.55906723 0.56454270 0.56283873 0.53115040 0.54790213 0.45853485 0.54427732 0.63335711 0.49005191 0.60503598 0.82193087 0.47421673 0.60772479 0.77582565 0.57588688 0.57500811 0.74718074 0.48556016 0.65579191 0.75116316 0.31283155 0.70194064 0.79876052 0.52184423 0.65753888 0.41444367 0.34977895 0.68397523 0.39802438 0.50473838 0.53891049 0.28099672 0.41259550 0.57125612 0.35934286 0.30039467 0.54108957 0.42212131 0.57832368 0.55552328 0.30063670 0.58813387 0.61930549 0.42022538 0.67440331 0.63256012 0.35870347 0.66993972 0.64624228 0.27071492 0.30269676 0.63053087 0.22100612 0.39954233 position of ions in cartesian coordinates (Angst): 6.11294370 10.54653060 4.69978770 7.72598400 7.98232740 3.84357180 3.82557810 9.15232640 3.13437210 19.62357090 12.71784740 7.56666540 16.69810800 11.58987980 7.38918060 18.19517280 15.43240920 7.54528650 7.74291210 9.86195200 4.01828745 4.75627950 10.76285180 3.43234755 10.49636430 10.82031640 5.11986150 13.20246690 9.58897740 5.21347410 10.87613490 8.44544960 7.04753775 18.43949130 11.44317440 6.72507225 19.60386060 14.42440620 6.89882700 19.29213960 8.38452340 6.77586030 17.51638950 6.30958060 5.82306870 17.14093620 7.36338700 8.58348690 8.16706020 10.69994260 2.61985020 8.85587520 10.20192560 5.10378795 5.55358380 11.29846840 2.04097065 3.65678340 11.99138200 3.70076085 18.61964670 11.58072180 5.05575975 18.95131020 9.91593180 7.18010040 19.49097570 14.25617440 5.22057645 21.04899030 15.14560760 7.19410320 11.52166770 9.48929000 5.73622995 10.08397050 9.29183020 8.28619890 13.83860490 11.20933200 5.37565215 17.95630740 7.35512720 7.05856725 18.51730320 7.76279520 10.23002985 18.51806580 5.20538520 5.35032750 5.77111950 9.91452660 5.53601565 6.34470210 11.56547740 5.06525055 7.31484150 10.93585660 2.10870690 7.61429130 7.59106760 4.86174495 8.69204280 7.62989900 3.44518665 6.92588220 7.61002900 3.21051660 2.99219070 9.22977060 2.40741135 3.40599000 8.78551800 4.09441560 4.52466240 8.36481240 2.77896420 5.03897730 11.68956780 1.35010695 2.83292520 11.78926900 4.14359940 10.94954010 11.15396820 3.70576080 10.47645690 11.99112160 6.02786940 13.92157650 8.54824960 6.06529530 13.28851260 9.28862240 3.75236775 9.89368890 7.48499900 6.43960815 12.03447780 7.79192420 7.59988020 9.11002680 9.66037180 8.21255670 10.64367990 9.78114900 8.95714785 14.44386600 11.49829760 4.60787940 14.15188920 11.57393520 6.34349430 19.46103450 12.74436900 8.65911255 20.60293020 12.22966240 7.43266650 18.85867920 12.52617600 4.83726315 16.77201690 11.29085400 8.44258095 15.93451200 10.95804260 6.87802275 16.32831960 12.66714220 7.35077865 18.15107940 16.43861740 7.11325095 18.23174370 15.51651300 8.63830320 17.25024330 14.94361480 7.28340240 19.67375730 15.02326320 4.69247325 21.05821920 15.97521040 7.82766345 19.72616640 8.28887340 5.24668425 20.51925690 7.96048760 7.57107570 16.16731470 5.61993440 6.18893250 17.13768360 7.18685720 4.50592005 16.23268710 8.44242620 8.67485520 16.66569840 6.01273400 8.82200805 18.57916470 8.40450760 10.11604965 18.97680360 7.17406940 10.04909580 19.38726840 5.41429840 4.54045140 18.91592610 4.42012240 5.99313495 -------------------------------------------------------------------------------------------------------- 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 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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 2391 Maximum index for augmentation-charges 1417 (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) : 0.1470364E+04 (-0.4419917E+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 = 14021.36085953 -Hartree energ DENC = -19517.17484335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82586313 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00292603 eigenvalues EBANDS = -1103.49463667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1470.36426879 eV energy without entropy = 1470.36719482 energy(sigma->0) = 1470.36524414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.1235394E+04 (-0.1162761E+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 = 14021.36085953 -Hartree energ DENC = -19517.17484335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82586313 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03625793 eigenvalues EBANDS = -2338.92761344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.97047597 eV energy without entropy = 234.93421805 energy(sigma->0) = 234.95839000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5873495E+03 (-0.5832787E+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 = 14021.36085953 -Hartree energ DENC = -19517.17484335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82586313 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03156000 eigenvalues EBANDS = -2926.27237884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.37898735 eV energy without entropy = -352.41054735 energy(sigma->0) = -352.38950735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7175632E+02 (-0.7146545E+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 = 14021.36085953 -Hartree energ DENC = -19517.17484335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82586313 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01697978 eigenvalues EBANDS = -2998.01411818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.13530691 eV energy without entropy = -424.15228669 energy(sigma->0) = -424.14096683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1635264E+01 (-0.1631645E+01) number of electron 183.9999843 magnetization augmentation part 8.4325930 magnetization Broyden mixing: rms(total) = 0.44140E+01 rms(broyden)= 0.44113E+01 rms(prec ) = 0.45815E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -19517.17484335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.82586313 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01652896 eigenvalues EBANDS = -2999.64893092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.77057048 eV energy without entropy = -425.78709943 energy(sigma->0) = -425.77608013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5038014E+02 (-0.1581847E+02) number of electron 183.9999865 magnetization augmentation part 6.4351865 magnetization Broyden mixing: rms(total) = 0.21339E+01 rms(broyden)= 0.21329E+01 rms(prec ) = 0.21708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 1.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -19954.22809366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.77070556 PAW double counting = 10086.43746749 -9941.11056862 entropy T*S EENTRO = 0.04187939 eigenvalues EBANDS = -2532.90438869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.39043342 eV energy without entropy = -375.43231281 energy(sigma->0) = -375.40439321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3337958E+01 (-0.1387773E+01) number of electron 183.9999866 magnetization augmentation part 6.1508849 magnetization Broyden mixing: rms(total) = 0.10900E+01 rms(broyden)= 0.10897E+01 rms(prec ) = 0.11149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 1.2653 1.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20088.60922771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.56694764 PAW double counting = 14857.00228823 -14712.41209433 entropy T*S EENTRO = 0.01263098 eigenvalues EBANDS = -2402.21558489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.05247497 eV energy without entropy = -372.06510594 energy(sigma->0) = -372.05668529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1510564E+01 (-0.1877511E+00) number of electron 183.9999865 magnetization augmentation part 6.2362149 magnetization Broyden mixing: rms(total) = 0.44885E+00 rms(broyden)= 0.44880E+00 rms(prec ) = 0.46768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 2.2563 1.0634 1.0634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20161.77349222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.55210163 PAW double counting = 17086.53688930 -16942.22567841 entropy T*S EENTRO = 0.03720110 eigenvalues EBANDS = -2331.27149760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.54191108 eV energy without entropy = -370.57911217 energy(sigma->0) = -370.55431144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5567510E+00 (-0.1347066E+00) number of electron 183.9999865 magnetization augmentation part 6.2033164 magnetization Broyden mixing: rms(total) = 0.10621E+00 rms(broyden)= 0.10604E+00 rms(prec ) = 0.12587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.3046 1.0885 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20245.10628518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81578120 PAW double counting = 18816.38485966 -18672.40659616 entropy T*S EENTRO = 0.01185955 eigenvalues EBANDS = -2251.28734432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.98516012 eV energy without entropy = -369.99701967 energy(sigma->0) = -369.98911331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6392731E-01 (-0.9628917E-02) number of electron 183.9999865 magnetization augmentation part 6.1971467 magnetization Broyden mixing: rms(total) = 0.83595E-01 rms(broyden)= 0.83563E-01 rms(prec ) = 0.10081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 2.2075 1.4039 0.9323 1.0863 1.0863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20264.10532262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33163869 PAW double counting = 18903.31193045 -18759.30376221 entropy T*S EENTRO = 0.02161893 eigenvalues EBANDS = -2232.77990117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.92123281 eV energy without entropy = -369.94285173 energy(sigma->0) = -369.92843912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2543152E-01 (-0.2534669E-01) number of electron 183.9999865 magnetization augmentation part 6.1979545 magnetization Broyden mixing: rms(total) = 0.82863E-01 rms(broyden)= 0.82717E-01 rms(prec ) = 0.95430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 2.0457 2.0457 1.0657 1.0657 0.7744 0.7744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20283.14143471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62639039 PAW double counting = 18875.19633290 -18731.10537674 entropy T*S EENTRO = 0.02513269 eigenvalues EBANDS = -2214.09941094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.89580129 eV energy without entropy = -369.92093398 energy(sigma->0) = -369.90417885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3221080E-01 (-0.4062907E-02) number of electron 183.9999865 magnetization augmentation part 6.1930789 magnetization Broyden mixing: rms(total) = 0.34577E-01 rms(broyden)= 0.34477E-01 rms(prec ) = 0.48788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.3984 2.3984 1.1023 1.1023 0.8893 0.7455 0.7455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20294.98861129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86760890 PAW double counting = 18878.83990707 -18734.72073510 entropy T*S EENTRO = 0.02899856 eigenvalues EBANDS = -2202.49332375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.86359049 eV energy without entropy = -369.89258905 energy(sigma->0) = -369.87325668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6833568E-02 (-0.2851383E-02) number of electron 183.9999865 magnetization augmentation part 6.1927590 magnetization Broyden mixing: rms(total) = 0.54431E-01 rms(broyden)= 0.54315E-01 rms(prec ) = 0.63510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 2.5665 2.5665 1.1078 1.1078 0.9255 0.9087 0.9087 0.4533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20311.93620778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14230875 PAW double counting = 18872.92806672 -18728.76915558 entropy T*S EENTRO = 0.03497258 eigenvalues EBANDS = -2185.85930673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.85675692 eV energy without entropy = -369.89172950 energy(sigma->0) = -369.86841445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8013288E-03 (-0.6678913E-02) number of electron 183.9999865 magnetization augmentation part 6.1907535 magnetization Broyden mixing: rms(total) = 0.40670E-01 rms(broyden)= 0.40302E-01 rms(prec ) = 0.48472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 2.7828 2.6057 1.1067 1.1067 1.0060 1.0060 0.8386 0.8386 0.3656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20321.04385311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27132862 PAW double counting = 18864.06949625 -18719.89618224 entropy T*S EENTRO = 0.03188674 eigenvalues EBANDS = -2176.89119697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.85595559 eV energy without entropy = -369.88784233 energy(sigma->0) = -369.86658450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6392284E-02 (-0.5716528E-02) number of electron 183.9999865 magnetization augmentation part 6.1901618 magnetization Broyden mixing: rms(total) = 0.42264E-01 rms(broyden)= 0.42012E-01 rms(prec ) = 0.48274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 3.4189 2.4563 1.6008 0.9013 0.9013 1.0575 1.0575 0.9313 0.9313 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20328.99792767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35966039 PAW double counting = 18854.75478031 -18710.57172789 entropy T*S EENTRO = 0.03575809 eigenvalues EBANDS = -2169.04545623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.86234787 eV energy without entropy = -369.89810597 energy(sigma->0) = -369.87426724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1060250E-01 (-0.5376931E-03) number of electron 183.9999865 magnetization augmentation part 6.1892536 magnetization Broyden mixing: rms(total) = 0.18620E-01 rms(broyden)= 0.18604E-01 rms(prec ) = 0.22227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 4.2060 2.5697 2.1653 0.8482 0.8482 1.1625 1.0046 1.0046 0.9170 0.9170 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20340.48220118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46038450 PAW double counting = 18841.42602156 -18697.23280342 entropy T*S EENTRO = 0.03441396 eigenvalues EBANDS = -2157.68133092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.87295037 eV energy without entropy = -369.90736433 energy(sigma->0) = -369.88442169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1031248E-01 (-0.3496413E-03) number of electron 183.9999865 magnetization augmentation part 6.1886953 magnetization Broyden mixing: rms(total) = 0.63678E-02 rms(broyden)= 0.62195E-02 rms(prec ) = 0.83587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 5.0615 2.5806 2.2681 1.3699 0.8798 0.8798 1.0607 1.0607 0.9387 0.9387 0.8058 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20347.55740960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49819979 PAW double counting = 18829.65120060 -18685.45664418 entropy T*S EENTRO = 0.03435320 eigenvalues EBANDS = -2150.65552778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.88326285 eV energy without entropy = -369.91761605 energy(sigma->0) = -369.89471391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8709554E-02 (-0.1825886E-03) number of electron 183.9999865 magnetization augmentation part 6.1883041 magnetization Broyden mixing: rms(total) = 0.10184E-01 rms(broyden)= 0.10146E-01 rms(prec ) = 0.11502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 5.2921 2.5876 2.4138 1.2381 0.8552 0.8552 1.0692 1.0692 0.9578 0.9578 0.9505 0.9505 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20350.90147381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50695972 PAW double counting = 18828.47929117 -18684.28439897 entropy T*S EENTRO = 0.03471172 eigenvalues EBANDS = -2147.32962736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.89197240 eV energy without entropy = -369.92668412 energy(sigma->0) = -369.90354297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5018769E-02 (-0.2748941E-04) number of electron 183.9999865 magnetization augmentation part 6.1883947 magnetization Broyden mixing: rms(total) = 0.85768E-02 rms(broyden)= 0.85759E-02 rms(prec ) = 0.96590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 6.2029 2.9626 2.4450 1.7697 0.9089 0.9089 1.1600 1.1600 0.9519 0.9519 0.9593 0.9593 0.8301 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20351.98898893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50481191 PAW double counting = 18832.69715294 -18688.50227759 entropy T*S EENTRO = 0.03476947 eigenvalues EBANDS = -2146.24502410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.89699117 eV energy without entropy = -369.93176064 energy(sigma->0) = -369.90858099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7115940E-02 (-0.5071968E-04) number of electron 183.9999865 magnetization augmentation part 6.1885334 magnetization Broyden mixing: rms(total) = 0.26081E-02 rms(broyden)= 0.25244E-02 rms(prec ) = 0.31197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 6.8356 3.0905 2.3651 2.2396 0.8827 0.8827 1.0219 1.0219 1.1163 1.1163 0.8661 0.8661 1.0503 0.8212 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20353.50948491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49745605 PAW double counting = 18837.18059708 -18692.98507251 entropy T*S EENTRO = 0.03524380 eigenvalues EBANDS = -2144.72541175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.90410711 eV energy without entropy = -369.93935091 energy(sigma->0) = -369.91585504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2547760E-02 (-0.1269065E-04) number of electron 183.9999865 magnetization augmentation part 6.1885269 magnetization Broyden mixing: rms(total) = 0.35620E-02 rms(broyden)= 0.35544E-02 rms(prec ) = 0.40604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 6.9790 3.3772 2.2913 2.2913 1.2393 1.2393 0.9803 0.9803 0.9134 0.9134 1.0183 1.0183 0.9277 0.9277 0.7800 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20353.87755498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49411732 PAW double counting = 18838.10973002 -18693.91329828 entropy T*S EENTRO = 0.03519250 eigenvalues EBANDS = -2144.35740657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.90665487 eV energy without entropy = -369.94184737 energy(sigma->0) = -369.91838570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2196073E-02 (-0.1007024E-04) number of electron 183.9999865 magnetization augmentation part 6.1883600 magnetization Broyden mixing: rms(total) = 0.18210E-02 rms(broyden)= 0.17947E-02 rms(prec ) = 0.20851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6717 7.3441 3.7609 2.3893 2.3893 1.5905 1.0870 1.0870 0.8923 0.8923 1.0762 1.0762 0.8695 0.8695 0.9689 0.9689 0.8341 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.00385453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48927126 PAW double counting = 18838.93058427 -18694.73438499 entropy T*S EENTRO = 0.03485368 eigenvalues EBANDS = -2144.22788575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.90885094 eV energy without entropy = -369.94370462 energy(sigma->0) = -369.92046883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1256719E-02 (-0.5301540E-05) number of electron 183.9999865 magnetization augmentation part 6.1882912 magnetization Broyden mixing: rms(total) = 0.10588E-02 rms(broyden)= 0.10584E-02 rms(prec ) = 0.12437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7115 7.8036 4.2148 2.4750 2.4750 1.4030 1.4030 1.0435 1.0435 0.8958 0.8958 1.1100 1.1100 1.1212 0.8699 0.8699 0.9319 0.8191 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.16844624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48788291 PAW double counting = 18839.19561525 -18694.99947786 entropy T*S EENTRO = 0.03490933 eigenvalues EBANDS = -2144.06315617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91010766 eV energy without entropy = -369.94501699 energy(sigma->0) = -369.92174410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7338367E-03 (-0.2600639E-05) number of electron 183.9999865 magnetization augmentation part 6.1882866 magnetization Broyden mixing: rms(total) = 0.87906E-03 rms(broyden)= 0.87896E-03 rms(prec ) = 0.10156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7390 7.9925 4.5053 2.6042 2.6042 2.1230 1.1343 1.1343 0.8911 0.8911 1.0525 1.0525 1.2233 1.0786 1.0786 0.8584 0.8584 0.8181 0.8181 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.24961956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48634573 PAW double counting = 18838.58638553 -18694.39037528 entropy T*S EENTRO = 0.03495647 eigenvalues EBANDS = -2143.98109951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91084150 eV energy without entropy = -369.94579797 energy(sigma->0) = -369.92249365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4197937E-03 (-0.1425687E-05) number of electron 183.9999865 magnetization augmentation part 6.1882790 magnetization Broyden mixing: rms(total) = 0.97188E-03 rms(broyden)= 0.97176E-03 rms(prec ) = 0.10860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7604 8.2371 5.0257 2.6886 2.6886 2.0137 1.3315 1.3315 1.2691 1.0154 1.0154 0.8939 0.8939 1.0578 1.0578 0.8602 0.8602 0.9823 0.8448 0.8191 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.30607680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48668475 PAW double counting = 18838.08011139 -18693.88412705 entropy T*S EENTRO = 0.03495729 eigenvalues EBANDS = -2143.92537601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91126129 eV energy without entropy = -369.94621858 energy(sigma->0) = -369.92291372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1613245E-03 (-0.7531154E-06) number of electron 183.9999865 magnetization augmentation part 6.1883102 magnetization Broyden mixing: rms(total) = 0.72050E-03 rms(broyden)= 0.71120E-03 rms(prec ) = 0.80077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7681 8.4086 5.3149 2.9233 2.4945 1.9451 1.3973 1.3973 1.5006 1.0590 1.0590 0.8889 0.8889 1.0691 1.0691 0.8469 0.8469 1.0509 0.9120 0.9120 0.8223 0.3224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.32104138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48624372 PAW double counting = 18838.13441355 -18693.93825561 entropy T*S EENTRO = 0.03499468 eigenvalues EBANDS = -2143.91034269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91142262 eV energy without entropy = -369.94641730 energy(sigma->0) = -369.92308751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1174935E-03 (-0.5753526E-06) number of electron 183.9999865 magnetization augmentation part 6.1883182 magnetization Broyden mixing: rms(total) = 0.62625E-03 rms(broyden)= 0.62611E-03 rms(prec ) = 0.69063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 8.6166 5.6028 3.1883 2.3888 2.1353 1.9476 1.3020 1.3020 0.3224 1.0059 1.0059 0.8926 0.8926 1.1355 1.1355 1.0239 1.0239 0.8545 0.8545 0.9454 0.8179 0.8179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.33582157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48636004 PAW double counting = 18838.22149151 -18694.02529523 entropy T*S EENTRO = 0.03495507 eigenvalues EBANDS = -2143.89579505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91154011 eV energy without entropy = -369.94649517 energy(sigma->0) = -369.92319180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5415631E-04 (-0.2332881E-06) number of electron 183.9999865 magnetization augmentation part 6.1883196 magnetization Broyden mixing: rms(total) = 0.19493E-03 rms(broyden)= 0.18980E-03 rms(prec ) = 0.21320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7699 8.6342 5.7436 3.2329 2.3633 2.3633 1.4018 1.4018 1.7004 1.0396 1.0396 0.3224 0.8885 0.8885 1.1708 1.1708 1.0291 1.0291 0.8422 0.8422 0.9579 0.9579 0.8830 0.8056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.34450014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48633155 PAW double counting = 18838.08458623 -18693.88845694 entropy T*S EENTRO = 0.03494525 eigenvalues EBANDS = -2143.88706534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91159427 eV energy without entropy = -369.94653951 energy(sigma->0) = -369.92324268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2529945E-04 (-0.2150937E-06) number of electron 183.9999865 magnetization augmentation part 6.1883000 magnetization Broyden mixing: rms(total) = 0.39705E-03 rms(broyden)= 0.39585E-03 rms(prec ) = 0.43911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7772 8.6478 5.9922 3.4793 2.4600 2.4600 1.2942 1.2942 1.5686 1.2408 1.2408 1.2565 1.2565 1.0449 1.0449 0.3224 0.8896 0.8896 0.8558 0.8558 1.0006 1.0006 0.9034 0.8275 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.35033515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48642732 PAW double counting = 18838.07707437 -18693.88102081 entropy T*S EENTRO = 0.03495036 eigenvalues EBANDS = -2143.88128079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91161956 eV energy without entropy = -369.94656992 energy(sigma->0) = -369.92326968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2570439E-04 (-0.9058665E-07) number of electron 183.9999865 magnetization augmentation part 6.1883007 magnetization Broyden mixing: rms(total) = 0.11892E-03 rms(broyden)= 0.11796E-03 rms(prec ) = 0.13396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8121 8.7235 6.3027 3.8674 2.5250 2.5250 2.1516 1.3954 1.3954 1.3608 1.3608 1.0475 1.0475 0.3224 0.8894 0.8894 1.1978 1.0925 1.0925 0.8458 0.8458 0.9237 0.9237 0.9054 0.8355 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.35100430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48628925 PAW double counting = 18838.04739986 -18693.85130288 entropy T*S EENTRO = 0.03494949 eigenvalues EBANDS = -2143.88054181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91164527 eV energy without entropy = -369.94659476 energy(sigma->0) = -369.92329510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1938286E-04 (-0.8898026E-07) number of electron 183.9999865 magnetization augmentation part 6.1883101 magnetization Broyden mixing: rms(total) = 0.16623E-03 rms(broyden)= 0.16485E-03 rms(prec ) = 0.18309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8130 8.7880 6.6113 4.2712 2.7723 2.4965 2.1267 1.2307 1.2307 1.2820 1.2820 1.3713 0.3224 1.0479 1.0479 0.8888 0.8888 1.0856 1.0856 1.0611 1.0611 0.8562 0.8562 0.9658 0.8463 0.8463 0.8168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.35541611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48625624 PAW double counting = 18838.06677786 -18693.87066224 entropy T*S EENTRO = 0.03495959 eigenvalues EBANDS = -2143.87614511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91166465 eV energy without entropy = -369.94662425 energy(sigma->0) = -369.92331785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6663711E-05 (-0.2878736E-07) number of electron 183.9999865 magnetization augmentation part 6.1883101 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14021.36085953 -Hartree energ DENC = -20354.35876287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48630585 PAW double counting = 18838.07779041 -18693.88170947 entropy T*S EENTRO = 0.03496172 eigenvalues EBANDS = -2143.87282208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.91167132 eV energy without entropy = -369.94663304 energy(sigma->0) = -369.92332522 -------------------------------------------------------------------------------------------------------- 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 -57.5278 2 -57.2983 3 -57.9019 4 -57.7285 5 -57.8922 6 -58.1041 7 -92.7872 8 -93.5040 9 -93.3383 10 -92.8542 11 -92.7933 12 -93.5176 13 -93.5528 14 -93.4969 15 -92.9237 16 -93.6160 17 -79.0017 18 -79.4909 19 -80.3905 20 -80.1854 21 -79.5705 22 -80.0918 23 -80.5554 24 -80.3534 25 -71.8570 26 -72.3701 27 -72.2955 28 -72.6035 29 -72.4054 30 -73.0160 31 -41.6450 32 -41.5169 33 -42.6334 34 -41.1609 35 -41.0444 36 -41.2634 37 -41.5922 38 -41.6404 39 -41.5584 40 -45.0104 41 -44.7721 42 -39.8388 43 -40.0615 44 -39.6425 45 -39.8435 46 -39.7241 47 -40.1812 48 -42.8359 49 -43.2651 50 -42.9561 51 -42.5386 52 -41.8084 53 -41.7387 54 -43.3604 55 -41.6786 56 -41.4907 57 -41.4397 58 -41.9930 59 -41.9996 60 -41.9724 61 -45.1639 62 -44.1160 63 -39.6926 64 -39.8996 65 -39.5512 66 -39.1372 67 -41.0036 68 -40.7917 69 -56.2987 70 -48.7447 71 -42.5047 72 -43.0602 E-fermi : -5.1181 XC(G=0): -1.0375 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1275 2.00000 2 -25.0356 2.00000 3 -24.4484 2.00000 4 -24.3686 2.00000 5 -24.2985 2.00000 6 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-0.003 8.436 -0.001 0.006 -18.645 0.002 0.005 0.006 0.005 -0.001 8.429 -0.009 0.002 -18.630 total augmentation occupancy for first ion, spin component: 1 7.175 -3.028 0.091 0.184 -0.033 0.014 0.027 -0.006 -3.028 1.305 -0.072 -0.140 0.041 -0.008 -0.015 0.004 0.091 -0.072 1.589 -0.008 0.003 0.138 -0.005 0.006 0.184 -0.140 -0.008 1.573 -0.005 -0.005 0.129 -0.002 -0.033 0.041 0.003 -0.005 1.591 0.006 -0.002 0.121 0.014 -0.008 0.138 -0.005 0.006 0.012 -0.001 0.001 0.027 -0.015 -0.005 0.129 -0.002 -0.001 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.121 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 5090.52915 3751.19692 5179.62213 546.62305 -478.43047 1372.49749 Hartree 7096.22154 5776.15525 7481.97929 492.56468 -408.63491 1354.97211 E(xc) -724.17510 -724.62487 -724.04368 0.37742 -0.50603 0.00614 Local -14181.93673-11469.61763-14637.12205 -1041.84392 863.00677 -2733.65105 n-local -65.99968 -61.12726 -69.36962 -3.67288 2.89689 -2.98967 augment 11.10223 8.67747 10.47746 0.09206 1.36717 0.00910 Kinetic 2754.60707 2746.39788 2723.65266 -3.80654 22.56145 3.51697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.8887683 39.8205062 -22.0410627 -9.6661415 2.2608704 -5.6389241 in kB -1.2263365 7.0888347 -3.9237434 -1.7207636 0.4024795 -1.0038396 external PRESSURE = 0.6462516 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 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-.208E+01 0.418E+01 -.331E+01 0.637E-05 0.553E-05 0.960E-05 ----------------------------------------------------------------------------------------------- 0.652E+02 -.441E+02 -.153E+02 0.277E-12 -.497E-12 -.632E-12 -.652E+02 0.441E+02 0.153E+02 0.165E-03 -.627E-03 -.245E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.11294 10.54653 4.69979 -0.263063 0.163540 -0.539649 7.72598 7.98233 3.84357 0.290350 0.626435 0.081260 3.82558 9.15233 3.13437 0.042616 -0.219722 0.061753 19.62357 12.71785 7.56667 -0.607799 -1.159235 -0.197995 16.69811 11.58988 7.38918 -0.515969 0.889171 -0.350255 18.19517 15.43241 7.54529 -0.220772 0.090016 0.027469 7.74291 9.86195 4.01829 -0.765314 -0.085049 -1.539808 4.75628 10.76285 3.43235 -0.134036 -0.084949 -0.380896 10.49636 10.82032 5.11986 -1.099498 -1.625253 -0.218322 13.20247 9.58898 5.21347 -0.252880 -0.199298 0.572957 10.87613 8.44545 7.04754 -0.356419 0.561503 -1.648476 18.43949 11.44317 6.72507 0.596908 -0.047966 -0.230625 19.60386 14.42441 6.89883 -0.028560 -0.150257 -0.539910 19.29214 8.38452 6.77586 1.856225 0.064305 -1.280420 17.51639 6.30958 5.82307 -5.889114 3.312626 -1.501839 17.14094 7.36339 8.58349 2.867499 -0.020819 2.543839 8.16706 10.69994 2.61985 -1.494781 -0.280138 -0.196690 8.85588 10.20193 5.10379 3.339655 1.182295 1.384413 5.55358 11.29847 2.04097 0.578224 -0.747861 1.176287 3.65678 11.99138 3.70076 0.659008 0.107936 -0.167956 18.61965 11.58072 5.05576 -0.139139 0.554918 0.879192 18.95131 9.91593 7.18010 -0.250106 0.934829 -0.061371 19.49098 14.25617 5.22058 -0.280886 -0.947314 0.940037 21.04899 15.14561 7.19410 0.699909 2.794444 1.873233 11.52167 9.48929 5.73623 -0.320038 0.653241 0.064624 10.08397 9.29183 8.28620 -1.532429 0.176173 -0.032915 13.83860 11.20933 5.37565 0.083875 0.074234 1.668258 17.95631 7.35513 7.05857 0.217909 0.733954 1.409438 18.51730 7.76280 10.23003 -25.214543 -42.033216 13.015449 18.51807 5.20539 5.35033 8.268381 -5.323041 -3.356981 5.77112 9.91453 5.53602 -0.021727 0.137340 0.023676 6.34470 11.56548 5.06525 0.030742 -0.174485 0.149451 7.31484 10.93586 2.10871 1.212000 -0.157945 0.633402 7.61429 7.59107 4.86174 -0.066360 -0.247422 0.066404 8.69204 7.62990 3.44519 -0.097276 0.039015 0.024247 6.92588 7.61003 3.21052 -0.305298 -0.215341 -0.210395 2.99219 9.22977 2.40741 0.247385 0.049006 0.158188 3.40599 8.78552 4.09442 0.039234 0.065092 -0.211416 4.52466 8.36481 2.77896 -0.216542 0.225787 0.062560 5.03898 11.68957 1.35011 -0.750017 0.549653 -0.908954 2.83293 11.78927 4.14360 -0.528541 -0.164178 0.317295 10.94954 11.15397 3.70576 -0.183317 -0.028506 0.562599 10.47646 11.99112 6.02787 -0.029155 0.090999 0.002571 13.92158 8.54825 6.06530 -0.130497 0.260035 -0.331745 13.28851 9.28862 3.75237 0.137088 0.017684 0.047727 9.89369 7.48500 6.43961 0.147533 0.101785 0.145370 12.03448 7.79192 7.59988 0.709143 -0.494934 0.414432 9.11003 9.66037 8.21256 1.125232 -0.371897 0.073164 10.64368 9.78115 8.95715 0.172978 0.460226 0.552482 14.44387 11.49830 4.60788 0.140394 0.230515 0.264460 14.15189 11.57394 6.34349 -0.575208 -0.652452 -2.181583 19.46103 12.74437 8.65911 -0.125382 -0.006183 -0.073462 20.60293 12.22966 7.43267 0.167056 0.227994 -0.089830 18.85868 12.52618 4.83726 -0.031805 -0.595633 -0.034936 16.77202 11.29085 8.44258 -0.208125 0.011878 0.164082 15.93451 10.95804 6.87802 0.554663 0.162115 0.209854 16.32832 12.66714 7.35078 0.358153 -1.007857 0.070629 18.15108 16.43862 7.11325 0.074534 0.164858 -0.012505 18.23174 15.51651 8.63830 -0.021327 0.063664 0.124424 17.25024 14.94361 7.28340 -0.184380 -0.079281 0.016331 19.67376 15.02326 4.69247 0.226925 0.886512 -0.671114 21.05822 15.97521 7.82766 -0.049249 -2.296388 -1.772051 19.72617 8.28887 5.24668 -0.539515 -0.014313 1.209859 20.51926 7.96049 7.57108 -0.484456 0.125324 -0.130268 16.16731 5.61993 6.18893 0.817459 0.414572 0.169281 17.13768 7.18686 4.50592 0.533600 -0.816458 1.301809 16.23269 8.44243 8.67486 -1.106701 0.993251 0.185455 16.66570 6.01273 8.82201 -0.441691 -0.479715 0.182478 18.57916 8.40451 10.11605 7.061662 60.852888 -10.151907 18.97680 7.17407 10.04910 16.513970 -19.343450 -5.425322 19.38727 5.41430 4.54045 -3.347143 -0.664722 3.030363 18.91593 4.42012 5.99313 -0.961252 1.685463 -1.411207 ----------------------------------------------------------------------------------- total drift: -0.006335 -0.019773 -0.032072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -369.9116713155 eV energy without entropy= -369.9466330356 energy(sigma->0) = -369.92332522 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.486 0.013 2.170 2 0.672 1.506 0.017 2.195 3 0.670 1.489 0.017 2.176 4 0.671 1.489 0.013 2.173 5 0.670 1.484 0.016 2.170 6 0.673 1.518 0.017 2.209 7 0.671 0.974 0.349 1.994 8 0.671 0.945 0.308 1.923 9 0.675 0.902 0.214 1.791 10 0.676 0.962 0.226 1.864 11 0.682 0.989 0.237 1.908 12 0.664 0.924 0.305 1.892 13 0.676 0.981 0.332 1.989 14 0.671 0.959 0.283 1.913 15 0.689 1.047 0.317 2.053 16 0.699 0.939 0.176 1.814 17 1.249 2.911 0.010 4.170 18 1.239 2.958 0.005 4.202 19 1.240 2.967 0.010 4.217 20 1.245 2.950 0.011 4.206 21 1.249 2.918 0.010 4.177 22 1.235 2.976 0.005 4.215 23 1.241 2.962 0.010 4.213 24 1.248 2.912 0.009 4.169 25 0.974 2.158 0.006 3.137 26 0.959 2.247 0.013 3.220 27 0.962 2.196 0.013 3.171 28 0.978 2.244 0.007 3.229 29 1.062 2.540 0.034 3.635 30 0.974 2.189 0.011 3.174 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.138 0.005 0.000 0.143 34 0.163 0.002 0.000 0.165 35 0.160 0.002 0.000 0.163 36 0.165 0.002 0.000 0.167 37 0.160 0.002 0.000 0.162 38 0.160 0.002 0.000 0.162 39 0.159 0.002 0.000 0.161 40 0.162 0.006 0.000 0.169 41 0.159 0.006 0.000 0.165 42 0.146 0.001 0.000 0.147 43 0.152 0.001 0.000 0.153 44 0.148 0.001 0.000 0.149 45 0.151 0.001 0.000 0.151 46 0.150 0.001 0.000 0.151 47 0.158 0.001 0.000 0.158 48 0.153 0.004 0.000 0.157 49 0.165 0.004 0.000 0.170 50 0.160 0.004 0.000 0.164 51 0.146 0.003 0.000 0.149 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.143 0.005 0.000 0.149 55 0.162 0.002 0.000 0.164 56 0.158 0.002 0.000 0.160 57 0.155 0.002 0.000 0.157 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.162 0.002 0.000 0.165 61 0.161 0.006 0.000 0.168 62 0.135 0.004 0.000 0.139 63 0.141 0.000 0.000 0.142 64 0.149 0.001 0.000 0.149 65 0.145 0.001 0.000 0.146 66 0.139 0.000 0.000 0.139 67 0.159 0.001 0.000 0.160 68 0.154 0.001 0.000 0.155 69 0.344 0.019 0.001 0.364 70 0.264 0.012 0.001 0.277 71 0.123 0.002 0.000 0.124 72 0.143 0.003 0.000 0.146 -------------------------------------------------- tot 33.40 55.85 3.00 92.25 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. 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): 712.452 User time (sec): 637.420 System time (sec): 75.032 Elapsed time (sec): 714.925 Maximum memory used (kb): 1307516. Average memory used (kb): N/A Minor page faults: 378687 Major page faults: 0 Voluntary context switches: 12771