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 08:35:01 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 0.344- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.279 0.394 0.296- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.643 0.469- 52 1.09 53 1.13 12 1.85 13 1.93 5 0.561 0.581 0.522- 57 1.06 56 1.13 55 1.16 12 1.99 6 0.585 0.776 0.467- 59 1.11 60 1.11 58 1.12 13 1.94 7 0.278 0.487 0.302- 17 1.66 18 1.66 1 1.86 2 1.87 8 0.180 0.533 0.264- 20 1.66 19 1.68 1 1.84 3 1.87 9 0.367 0.533 0.379- 43 1.53 42 1.58 18 1.64 25 1.71 10 0.444 0.461 0.340- 45 1.45 44 1.58 25 1.72 27 1.92 11 0.384 0.419 0.502- 47 1.53 46 1.55 25 1.72 26 1.74 12 0.611 0.581 0.434- 21 1.58 22 1.63 4 1.85 5 1.99 13 0.637 0.729 0.422- 23 1.67 24 1.71 4 1.93 6 1.94 14 0.626 0.425 0.418- 64 1.51 63 1.53 22 1.60 28 1.78 15 0.560 0.323 0.347- 66 1.50 65 1.51 30 1.73 28 1.75 16 0.556 0.368 0.544- 68 1.50 67 1.50 29 1.71 28 1.79 17 0.293 0.519 0.204- 33 0.98 7 1.66 18 0.314 0.513 0.379- 9 1.64 7 1.66 19 0.204 0.561 0.170- 40 0.97 8 1.68 20 0.144 0.594 0.292- 41 0.97 8 1.66 21 0.587 0.591 0.342- 54 1.00 12 1.58 22 0.626 0.503 0.444- 14 1.60 12 1.63 23 0.628 0.719 0.312- 61 0.98 13 1.67 24 0.681 0.781 0.432- 62 0.99 13 1.71 25 0.398 0.465 0.409- 9 1.71 10 1.72 11 1.72 26 0.357 0.456 0.591- 48 1.01 49 1.02 11 1.74 27 0.444 0.554 0.312- 50 1.06 10 1.92 28 0.579 0.373 0.435- 15 1.75 14 1.78 16 1.79 29 0.592 0.387 0.629- 69 0.99 70 1.01 16 1.71 30 0.594 0.260 0.308- 71 1.02 72 1.02 15 1.73 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.368- 1 1.11 33 0.268 0.541 0.174- 17 0.98 34 0.273 0.371 0.362- 2 1.10 35 0.310 0.375 0.270- 2 1.10 36 0.252 0.377 0.252- 2 1.10 37 0.122 0.460 0.196- 3 1.10 38 0.133 0.436 0.308- 3 1.10 39 0.171 0.413 0.223- 3 1.10 40 0.186 0.583 0.127- 19 0.97 41 0.116 0.581 0.318- 20 0.97 42 0.381 0.555 0.282- 9 1.58 43 0.372 0.594 0.439- 9 1.53 44 0.483 0.445 0.408- 10 1.58 45 0.453 0.420 0.261- 10 1.45 46 0.352 0.363 0.470- 11 1.55 47 0.425 0.385 0.542- 11 1.53 48 0.326 0.475 0.581- 26 1.01 49 0.372 0.488 0.633- 26 1.02 50 0.477 0.570 0.307- 27 1.06 51 0.413 0.599 0.366- 52 0.641 0.646 0.538- 4 1.09 53 0.691 0.640 0.466- 4 1.13 54 0.597 0.624 0.296- 21 1.00 55 0.571 0.602 0.592- 5 1.16 56 0.558 0.526 0.513- 5 1.13 57 0.536 0.609 0.489- 5 1.06 58 0.583 0.828 0.438- 6 1.12 59 0.586 0.783 0.540- 6 1.11 60 0.552 0.753 0.452- 6 1.11 61 0.634 0.755 0.270- 23 0.98 62 0.680 0.810 0.486- 24 0.99 63 0.636 0.417 0.318- 14 1.53 64 0.665 0.400 0.472- 14 1.51 65 0.518 0.290 0.379- 15 1.51 66 0.551 0.366 0.267- 15 1.50 67 0.520 0.418 0.558- 16 1.50 68 0.537 0.299 0.553- 16 1.50 69 0.596 0.435 0.644- 29 0.99 70 0.619 0.359 0.644- 29 1.01 71 0.619 0.271 0.264- 30 1.02 72 0.604 0.222 0.348- 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) 0.225623250 0.524879780 0.343982040 0.278689330 0.394118170 0.296492580 0.148590440 0.453531990 0.245861690 0.653049450 0.643224180 0.469235650 0.561097880 0.581330660 0.522264790 0.584735500 0.776300400 0.467134740 0.278434380 0.487466610 0.301773460 0.179589440 0.533470070 0.263561660 0.367457750 0.533249030 0.379155210 0.444078860 0.460610780 0.340119640 0.384071970 0.418920220 0.501542600 0.610933600 0.580983340 0.434269870 0.636576840 0.729117420 0.421556140 0.626477140 0.425497170 0.417579820 0.559917230 0.323405300 0.347028950 0.555918230 0.367853630 0.544135460 0.292666130 0.519023110 0.203726230 0.314357060 0.512816150 0.378592650 0.204487030 0.560523340 0.170339370 0.144337580 0.593920850 0.291729440 0.586887410 0.591096230 0.341812430 0.625540940 0.502965360 0.444482750 0.628260910 0.718557420 0.312259640 0.681456840 0.781313990 0.432363110 0.398256390 0.465007720 0.408795560 0.356527970 0.455991170 0.590971830 0.443612430 0.554238860 0.311775450 0.579436100 0.373093120 0.434500860 0.592315880 0.386671880 0.628561190 0.594164700 0.260332880 0.307769410 0.215102020 0.496190540 0.403077920 0.234911950 0.575316720 0.368193620 0.267663330 0.541093590 0.173530590 0.273447000 0.371299370 0.362259190 0.310469820 0.375363550 0.269791800 0.252020160 0.377433860 0.251591010 0.122039180 0.459859080 0.195959700 0.132983030 0.436264060 0.308196890 0.170740770 0.413317860 0.222538570 0.185606140 0.582662730 0.126566730 0.116079880 0.580658920 0.318058900 0.381125800 0.555132080 0.281518850 0.372095340 0.594414030 0.439397740 0.483037250 0.445134620 0.408364330 0.452979360 0.420440340 0.261242680 0.351917410 0.363237470 0.470233400 0.424990020 0.385414390 0.542243370 0.325558120 0.474784600 0.580594050 0.372277230 0.488018650 0.633198930 0.477165290 0.570046680 0.307165780 0.412629020 0.598762800 0.366072790 0.641206580 0.646358960 0.538135520 0.690502600 0.640117210 0.466201980 0.597395490 0.623696820 0.296283610 0.570869420 0.601904980 0.592051610 0.558258710 0.525702900 0.512652180 0.535959340 0.608602990 0.488763900 0.583230040 0.827526010 0.437550020 0.586051230 0.783331410 0.540299870 0.551975590 0.753195770 0.451693610 0.634315090 0.754846330 0.270292710 0.680220350 0.810143510 0.485717290 0.636033470 0.417256830 0.317874350 0.665458690 0.400176950 0.471575960 0.517617390 0.290416340 0.379194780 0.551176720 0.366308830 0.267106690 0.519637750 0.418480180 0.558469630 0.537445610 0.298602060 0.552993760 0.596325580 0.434533040 0.644239130 0.619159230 0.358762760 0.644053490 0.618802570 0.271276240 0.263552270 0.603649680 0.221706190 0.347934640 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) 0.22562325 0.52487978 0.34398204 0.27868933 0.39411817 0.29649258 0.14859044 0.45353199 0.24586169 0.65304945 0.64322418 0.46923565 0.56109788 0.58133066 0.52226479 0.58473550 0.77630040 0.46713474 0.27843438 0.48746661 0.30177346 0.17958944 0.53347007 0.26356166 0.36745775 0.53324903 0.37915521 0.44407886 0.46061078 0.34011964 0.38407197 0.41892022 0.50154260 0.61093360 0.58098334 0.43426987 0.63657684 0.72911742 0.42155614 0.62647714 0.42549717 0.41757982 0.55991723 0.32340530 0.34702895 0.55591823 0.36785363 0.54413546 0.29266613 0.51902311 0.20372623 0.31435706 0.51281615 0.37859265 0.20448703 0.56052334 0.17033937 0.14433758 0.59392085 0.29172944 0.58688741 0.59109623 0.34181243 0.62554094 0.50296536 0.44448275 0.62826091 0.71855742 0.31225964 0.68145684 0.78131399 0.43236311 0.39825639 0.46500772 0.40879556 0.35652797 0.45599117 0.59097183 0.44361243 0.55423886 0.31177545 0.57943610 0.37309312 0.43450086 0.59231588 0.38667188 0.62856119 0.59416470 0.26033288 0.30776941 0.21510202 0.49619054 0.40307792 0.23491195 0.57531672 0.36819362 0.26766333 0.54109359 0.17353059 0.27344700 0.37129937 0.36225919 0.31046982 0.37536355 0.26979180 0.25202016 0.37743386 0.25159101 0.12203918 0.45985908 0.19595970 0.13298303 0.43626406 0.30819689 0.17074077 0.41331786 0.22253857 0.18560614 0.58266273 0.12656673 0.11607988 0.58065892 0.31805890 0.38112580 0.55513208 0.28151885 0.37209534 0.59441403 0.43939774 0.48303725 0.44513462 0.40836433 0.45297936 0.42044034 0.26124268 0.35191741 0.36323747 0.47023340 0.42499002 0.38541439 0.54224337 0.32555812 0.47478460 0.58059405 0.37227723 0.48801865 0.63319893 0.47716529 0.57004668 0.30716578 0.41262902 0.59876280 0.36607279 0.64120658 0.64635896 0.53813552 0.69050260 0.64011721 0.46620198 0.59739549 0.62369682 0.29628361 0.57086942 0.60190498 0.59205161 0.55825871 0.52570290 0.51265218 0.53595934 0.60860299 0.48876390 0.58323004 0.82752601 0.43755002 0.58605123 0.78333141 0.54029987 0.55197559 0.75319577 0.45169361 0.63431509 0.75484633 0.27029271 0.68022035 0.81014351 0.48571729 0.63603347 0.41725683 0.31787435 0.66545869 0.40017695 0.47157596 0.51761739 0.29041634 0.37919478 0.55117672 0.36630883 0.26710669 0.51963775 0.41848018 0.55846963 0.53744561 0.29860206 0.55299376 0.59632558 0.43453304 0.64423913 0.61915923 0.35876276 0.64405349 0.61880257 0.27127624 0.26355227 0.60364968 0.22170619 0.34793464 position of ions in cartesian coordinates (Angst): 6.76869750 10.49759560 5.15973060 8.36067990 7.88236340 4.44738870 4.45771320 9.07063980 3.68792535 19.59148350 12.86448360 7.03853475 16.83293640 11.62661320 7.83397185 17.54206500 15.52600800 7.00702110 8.35303140 9.74933220 4.52660190 5.38768320 10.66940140 3.95342490 11.02373250 10.66498060 5.68732815 13.32236580 9.21221560 5.10179460 11.52215910 8.37840440 7.52313900 18.32800800 11.61966680 6.51404805 19.09730520 14.58234840 6.32334210 18.79431420 8.50994340 6.26369730 16.79751690 6.46810600 5.20543425 16.67754690 7.35707260 8.16203190 8.77998390 10.38046220 3.05589345 9.43071180 10.25632300 5.67888975 6.13461090 11.21046680 2.55509055 4.33012740 11.87841700 4.37594160 17.60662230 11.82192460 5.12718645 18.76622820 10.05930720 6.66724125 18.84782730 14.37114840 4.68389460 20.44370520 15.62627980 6.48544665 11.94769170 9.30015440 6.13193340 10.69583910 9.11982340 8.86457745 13.30837290 11.08477720 4.67663175 17.38308300 7.46186240 6.51751290 17.76947640 7.73343760 9.42841785 17.82494100 5.20665760 4.61654115 6.45306060 9.92381080 6.04616880 7.04735850 11.50633440 5.52290430 8.02989990 10.82187180 2.60295885 8.20341000 7.42598740 5.43388785 9.31409460 7.50727100 4.04687700 7.56060480 7.54867720 3.77386515 3.66117540 9.19718160 2.93939550 3.98949090 8.72528120 4.62295335 5.12222310 8.26635720 3.33807855 5.56818420 11.65325460 1.89850095 3.48239640 11.61317840 4.77088350 11.43377400 11.10264160 4.22278275 11.16286020 11.88828060 6.59096610 14.49111750 8.90269240 6.12546495 13.58938080 8.40880680 3.91864020 10.55752230 7.26474940 7.05350100 12.74970060 7.70828780 8.13365055 9.76674360 9.49569200 8.70891075 11.16831690 9.76037300 9.49798395 14.31495870 11.40093360 4.60748670 12.37887060 11.97525600 5.49109185 19.23619740 12.92717920 8.07203280 20.71507800 12.80234420 6.99302970 17.92186470 12.47393640 4.44425415 17.12608260 12.03809960 8.88077415 16.74776130 10.51405800 7.68978270 16.07878020 12.17205980 7.33145850 17.49690120 16.55052020 6.56325030 17.58153690 15.66662820 8.10449805 16.55926770 15.06391540 6.77540415 19.02945270 15.09692660 4.05439065 20.40661050 16.20287020 7.28575935 19.08100410 8.34513660 4.76811525 19.96376070 8.00353900 7.07363940 15.52852170 5.80832680 5.68792170 16.53530160 7.32617660 4.00660035 15.58913250 8.36960360 8.37704445 16.12336830 5.97204120 8.29490640 17.88976740 8.69066080 9.66358695 18.57477690 7.17525520 9.66080235 18.56407710 5.42552480 3.95328405 18.10949040 4.43412380 5.21901960 -------------------------------------------------------------------------------------------------------- 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 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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 2394 Maximum index for augmentation-charges 1427 (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) : 0.1439622E+04 (-0.4414945E+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 = 15243.12818705 -Hartree energ DENC = -20776.09621439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.38655935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00212666 eigenvalues EBANDS = -1096.64819587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1439.62241499 eV energy without entropy = 1439.62028833 energy(sigma->0) = 1439.62170610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1211500E+04 (-0.1136280E+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 = 15243.12818705 -Hartree energ DENC = -20776.09621439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.38655935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05789336 eigenvalues EBANDS = -2308.20400782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.12236974 eV energy without entropy = 228.06447639 energy(sigma->0) = 228.10307196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5861857E+03 (-0.5824253E+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 = 15243.12818705 -Hartree energ DENC = -20776.09621439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.38655935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2894.34344715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.06336713 eV energy without entropy = -358.07496294 energy(sigma->0) = -358.06723240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6828424E+02 (-0.6796683E+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 = 15243.12818705 -Hartree energ DENC = -20776.09621439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.38655935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2962.62768471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.34760469 eV energy without entropy = -426.35920050 energy(sigma->0) = -426.35146996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1598344E+01 (-0.1594957E+01) number of electron 183.9999928 magnetization augmentation part 8.2353670 magnetization Broyden mixing: rms(total) = 0.42283E+01 rms(broyden)= 0.42259E+01 rms(prec ) = 0.43881E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -20776.09621439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.38655935 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2964.22602856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.94594854 eV energy without entropy = -427.95754435 energy(sigma->0) = -427.94981381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4494153E+02 (-0.1490539E+02) number of electron 183.9999939 magnetization augmentation part 6.2958301 magnetization Broyden mixing: rms(total) = 0.20742E+01 rms(broyden)= 0.20734E+01 rms(prec ) = 0.21113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 1.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21200.06559741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.27079585 PAW double counting = 10042.56659417 -9896.95299948 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2515.20470504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00442345 eV energy without entropy = -383.01601926 energy(sigma->0) = -383.00828872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3277977E+01 (-0.1204213E+01) number of electron 183.9999939 magnetization augmentation part 6.0407940 magnetization Broyden mixing: rms(total) = 0.10306E+01 rms(broyden)= 0.10304E+01 rms(prec ) = 0.10558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 1.2739 1.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21331.01208760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.71551866 PAW double counting = 14726.00626805 -14580.98906580 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -2387.82856934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.72644686 eV energy without entropy = -379.73804338 energy(sigma->0) = -379.73031237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1443229E+01 (-0.1803918E+00) number of electron 183.9999939 magnetization augmentation part 6.1117491 magnetization Broyden mixing: rms(total) = 0.42048E+00 rms(broyden)= 0.42044E+00 rms(prec ) = 0.43890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 2.3098 1.0799 1.0799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21407.84213755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.76575977 PAW double counting = 16969.19407153 -16824.39848005 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2313.38392018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.28321802 eV energy without entropy = -378.29481383 energy(sigma->0) = -378.28708329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5552803E+00 (-0.5982890E-01) number of electron 183.9999940 magnetization augmentation part 6.0879235 magnetization Broyden mixing: rms(total) = 0.90508E-01 rms(broyden)= 0.90448E-01 rms(prec ) = 0.11058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 2.2748 1.0373 1.0373 1.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21492.96740214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88675335 PAW double counting = 18629.81706773 -18485.28658048 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2231.55926463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72793771 eV energy without entropy = -377.73953352 energy(sigma->0) = -377.73180298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5310721E-01 (-0.8665745E-02) number of electron 183.9999940 magnetization augmentation part 6.0803682 magnetization Broyden mixing: rms(total) = 0.62286E-01 rms(broyden)= 0.62268E-01 rms(prec ) = 0.79553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 2.1855 1.7312 1.0977 1.0977 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21514.19769423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.33557438 PAW double counting = 18631.24381720 -18486.65927161 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2210.77874470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67483050 eV energy without entropy = -377.68642631 energy(sigma->0) = -377.67869577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3247512E-01 (-0.2325671E-02) number of electron 183.9999940 magnetization augmentation part 6.0781574 magnetization Broyden mixing: rms(total) = 0.36092E-01 rms(broyden)= 0.36085E-01 rms(prec ) = 0.52581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 2.3332 2.3332 0.9842 0.9842 1.0944 1.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21534.04804827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.68269126 PAW double counting = 18632.36264096 -18487.71420882 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2191.30691897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.64235538 eV energy without entropy = -377.65395119 energy(sigma->0) = -377.64622065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1833803E-01 (-0.1471669E-02) number of electron 183.9999940 magnetization augmentation part 6.0757312 magnetization Broyden mixing: rms(total) = 0.19007E-01 rms(broyden)= 0.19002E-01 rms(prec ) = 0.32717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 3.0473 2.4724 1.1351 1.1351 0.9839 1.0072 1.0072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21555.78431998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.03874550 PAW double counting = 18620.49161754 -18475.79993003 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2169.95161884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.62401735 eV energy without entropy = -377.63561316 energy(sigma->0) = -377.62788262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9158675E-03 (-0.1284067E-02) number of electron 183.9999940 magnetization augmentation part 6.0747479 magnetization Broyden mixing: rms(total) = 0.13829E-01 rms(broyden)= 0.13824E-01 rms(prec ) = 0.21803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 3.3277 2.5051 1.3528 1.1692 1.1692 0.9707 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21575.03159997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.28682716 PAW double counting = 18599.58707877 -18454.86279964 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2150.98409625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.62310148 eV energy without entropy = -377.63469729 energy(sigma->0) = -377.62696675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1489988E-01 (-0.8653676E-03) number of electron 183.9999940 magnetization augmentation part 6.0731688 magnetization Broyden mixing: rms(total) = 0.84685E-02 rms(broyden)= 0.84620E-02 rms(prec ) = 0.12962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7086 4.4415 2.5522 2.1509 1.0178 1.0178 1.1690 1.0846 1.0846 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21588.43728830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38398545 PAW double counting = 18579.83337539 -18435.10434379 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2137.69521857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63800136 eV energy without entropy = -377.64959717 energy(sigma->0) = -377.64186663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8959432E-02 (-0.3569360E-03) number of electron 183.9999940 magnetization augmentation part 6.0728429 magnetization Broyden mixing: rms(total) = 0.66354E-02 rms(broyden)= 0.66324E-02 rms(prec ) = 0.86515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7567 5.1935 2.6203 2.3937 1.1189 1.1189 1.0944 1.0944 0.9738 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21597.34575206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43805114 PAW double counting = 18570.12385436 -18425.38942099 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.85518169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.64696079 eV energy without entropy = -377.65855660 energy(sigma->0) = -377.65082606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8374963E-02 (-0.9323695E-04) number of electron 183.9999940 magnetization augmentation part 6.0730961 magnetization Broyden mixing: rms(total) = 0.46278E-02 rms(broyden)= 0.46264E-02 rms(prec ) = 0.59606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7967 5.7719 2.7955 2.4466 1.2433 1.2433 1.1016 1.1016 1.1765 1.0290 1.0290 0.8255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21600.66337638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45176103 PAW double counting = 18576.20615022 -18431.47117176 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2125.56018732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.65533575 eV energy without entropy = -377.66693156 energy(sigma->0) = -377.65920102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9166117E-02 (-0.5097005E-04) number of electron 183.9999940 magnetization augmentation part 6.0730487 magnetization Broyden mixing: rms(total) = 0.28443E-02 rms(broyden)= 0.28436E-02 rms(prec ) = 0.37508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 6.3005 2.8841 2.2985 1.9829 1.1384 1.1384 1.1572 1.1572 1.0030 1.0030 0.9324 0.8178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21602.31679252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44403507 PAW double counting = 18586.15393595 -18441.41803471 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.90913412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.66450187 eV energy without entropy = -377.67609768 energy(sigma->0) = -377.66836714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4751000E-02 (-0.2058955E-04) number of electron 183.9999940 magnetization augmentation part 6.0730645 magnetization Broyden mixing: rms(total) = 0.19990E-02 rms(broyden)= 0.19987E-02 rms(prec ) = 0.26669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8892 6.8709 3.3953 2.2303 2.2303 1.1330 1.1330 1.2315 1.2315 1.0689 1.0689 1.0562 1.0562 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21603.00434737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43691437 PAW double counting = 18588.26521819 -18443.52780586 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.22072066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.66925287 eV energy without entropy = -377.68084868 energy(sigma->0) = -377.67311814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4899673E-02 (-0.3107619E-04) number of electron 183.9999940 magnetization augmentation part 6.0727815 magnetization Broyden mixing: rms(total) = 0.11128E-02 rms(broyden)= 0.11123E-02 rms(prec ) = 0.14707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8942 7.2202 3.7358 2.4002 2.4002 1.2393 1.2393 1.2041 1.2041 1.0422 1.0422 0.9833 0.9833 0.9760 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21603.65061153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43054290 PAW double counting = 18590.76281149 -18446.02609080 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.57229306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67415254 eV energy without entropy = -377.68574835 energy(sigma->0) = -377.67801781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1347453E-02 (-0.4574752E-05) number of electron 183.9999940 magnetization augmentation part 6.0727494 magnetization Broyden mixing: rms(total) = 0.85976E-03 rms(broyden)= 0.85953E-03 rms(prec ) = 0.11132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9431 7.6946 4.1655 2.4836 2.4836 1.4799 1.4799 1.0966 1.0966 1.1194 1.1194 1.0294 1.0294 1.1060 0.8498 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21603.85141790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42871536 PAW double counting = 18590.42671820 -18445.68975469 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.37124942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67549999 eV energy without entropy = -377.68709581 energy(sigma->0) = -377.67936526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1220849E-02 (-0.5714702E-05) number of electron 183.9999940 magnetization augmentation part 6.0728782 magnetization Broyden mixing: rms(total) = 0.62710E-03 rms(broyden)= 0.62684E-03 rms(prec ) = 0.77128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9760 8.0571 4.6773 2.5899 2.5899 1.9147 1.2550 1.2550 1.2269 1.2269 1.0470 1.0470 1.0065 1.0065 0.9439 0.9439 0.8287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21603.96281214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42562200 PAW double counting = 18589.07330503 -18444.33603323 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.25829096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67672084 eV energy without entropy = -377.68831665 energy(sigma->0) = -377.68058611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6147758E-03 (-0.2059373E-05) number of electron 183.9999940 magnetization augmentation part 6.0728373 magnetization Broyden mixing: rms(total) = 0.37355E-03 rms(broyden)= 0.37344E-03 rms(prec ) = 0.46348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9929 8.3855 5.1026 2.7716 2.6072 2.0619 1.2753 1.2753 1.0849 1.0849 1.2985 1.0904 1.0904 1.0359 1.0359 0.9123 0.9123 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.03391371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42601372 PAW double counting = 18588.16356675 -18443.42653995 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.18795090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67733562 eV energy without entropy = -377.68893143 energy(sigma->0) = -377.68120089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2086468E-03 (-0.8761333E-06) number of electron 183.9999940 magnetization augmentation part 6.0728013 magnetization Broyden mixing: rms(total) = 0.25668E-03 rms(broyden)= 0.25653E-03 rms(prec ) = 0.32197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0020 8.3998 5.5344 2.9163 2.4245 1.9734 1.9734 1.2244 1.2244 1.0779 1.0779 1.1759 1.1759 0.9878 0.9878 1.0636 1.0636 0.8425 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.06361599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42590009 PAW double counting = 18588.06745635 -18443.33053284 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.15824033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67754427 eV energy without entropy = -377.68914008 energy(sigma->0) = -377.68140954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1493116E-03 (-0.4525482E-06) number of electron 183.9999940 magnetization augmentation part 6.0727867 magnetization Broyden mixing: rms(total) = 0.17707E-03 rms(broyden)= 0.17700E-03 rms(prec ) = 0.21683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0333 8.6035 5.8000 3.4393 2.4846 2.4573 1.7911 1.2113 1.2113 1.0992 1.0992 1.2879 1.2879 1.0677 1.0677 1.0261 1.0261 0.8397 0.9169 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.08246113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42614236 PAW double counting = 18588.46193284 -18443.72511724 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.13967886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67769358 eV energy without entropy = -377.68928939 energy(sigma->0) = -377.68155885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8004671E-04 (-0.3574376E-06) number of electron 183.9999940 magnetization augmentation part 6.0727831 magnetization Broyden mixing: rms(total) = 0.10386E-03 rms(broyden)= 0.10382E-03 rms(prec ) = 0.12662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0719 8.6739 6.1748 3.9392 2.5967 2.3531 1.9377 1.9377 1.2440 1.2440 1.0765 1.0765 1.1249 1.1249 1.1729 1.0096 1.0096 1.0359 0.9845 0.8414 0.8796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.09728953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42619282 PAW double counting = 18588.33448208 -18443.59763853 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.12500892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67777362 eV energy without entropy = -377.68936943 energy(sigma->0) = -377.68163889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3400761E-04 (-0.2029521E-06) number of electron 183.9999940 magnetization augmentation part 6.0727951 magnetization Broyden mixing: rms(total) = 0.91536E-04 rms(broyden)= 0.91478E-04 rms(prec ) = 0.10237E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0569 8.7109 6.5049 4.1578 2.6770 2.4670 2.0331 1.2292 1.2292 1.4544 1.3597 1.3597 1.0772 1.0772 1.1146 1.1146 1.0205 1.0205 0.9148 0.9148 0.9104 0.8470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.09445284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42590726 PAW double counting = 18588.18768699 -18443.45073730 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.12770020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67780763 eV energy without entropy = -377.68940344 energy(sigma->0) = -377.68167290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1051351E-04 (-0.7467734E-07) number of electron 183.9999940 magnetization augmentation part 6.0727996 magnetization Broyden mixing: rms(total) = 0.84885E-04 rms(broyden)= 0.84868E-04 rms(prec ) = 0.92246E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0389 8.7729 6.5834 4.3056 2.7094 2.3868 2.2302 1.5816 1.5816 1.2873 1.2873 1.0813 1.0813 1.2674 1.1282 1.1282 1.0168 1.0168 0.9306 0.9306 0.9474 0.8454 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.09817657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42593154 PAW double counting = 18588.34089631 -18443.60395732 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.12400056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67781815 eV energy without entropy = -377.68941396 energy(sigma->0) = -377.68168342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6761455E-05 (-0.3799206E-07) number of electron 183.9999940 magnetization augmentation part 6.0727996 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15243.12818705 -Hartree energ DENC = -21604.10197640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42597541 PAW double counting = 18588.35344338 -18443.61651859 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.12023717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67782491 eV energy without entropy = -377.68942072 energy(sigma->0) = -377.68169018 -------------------------------------------------------------------------------------------------------- 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 -57.4313 2 -57.4119 3 -57.9197 4 -58.0252 5 -57.2912 6 -58.0680 7 -92.9434 8 -93.3854 9 -93.0914 10 -93.2837 11 -92.9225 12 -93.2576 13 -93.9017 14 -93.2069 15 -92.8120 16 -92.8938 17 -79.2870 18 -79.5052 19 -80.3796 20 -80.1834 21 -80.1070 22 -80.0830 23 -80.5149 24 -80.1803 25 -72.2309 26 -72.3977 27 -71.8526 28 -71.9821 29 -72.4169 30 -72.2567 31 -41.6410 32 -41.4899 33 -43.3348 34 -41.1992 35 -41.1840 36 -41.2952 37 -41.7274 38 -41.7719 39 -41.7043 40 -44.6623 41 -44.6013 42 -39.0184 43 -40.4786 44 -39.2246 45 -40.7335 46 -39.2949 47 -39.6435 48 -43.0305 49 -43.0282 50 -41.8191 51 -41.6813 52 -42.1280 53 -41.7859 54 -43.9876 55 -40.8058 56 -40.9915 57 -41.3069 58 -41.6155 59 -41.6626 60 -41.5655 61 -44.7718 62 -44.4179 63 -39.6964 64 -39.5987 65 -39.7529 66 -39.7425 67 -39.6643 68 -39.9037 69 -43.3771 70 -43.2225 71 -42.9693 72 -42.9584 E-fermi : -4.0781 XC(G=0): -1.0284 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9745 2.00000 2 -24.9500 2.00000 3 -24.7381 2.00000 4 -24.3934 2.00000 5 -24.2914 2.00000 6 -24.1184 2.00000 7 -23.9506 2.00000 8 -23.4339 2.00000 9 -20.6844 2.00000 10 -20.6611 2.00000 11 -20.3750 2.00000 12 -20.2179 2.00000 13 -19.4547 2.00000 14 -18.3839 2.00000 15 -17.2641 2.00000 16 -17.2025 2.00000 17 -16.6853 2.00000 18 -16.6703 2.00000 19 -16.2567 2.00000 20 -15.9559 2.00000 21 -13.8822 2.00000 22 -13.5576 2.00000 23 -13.4860 2.00000 24 -13.2692 2.00000 25 -12.9348 2.00000 26 -12.7936 2.00000 27 -12.7186 2.00000 28 -12.4406 2.00000 29 -12.2986 2.00000 30 -12.1403 2.00000 31 -11.9864 2.00000 32 -11.7189 2.00000 33 -11.4849 2.00000 34 -11.3534 2.00000 35 -11.2562 2.00000 36 -11.1119 2.00000 37 -10.5932 2.00000 38 -10.4583 2.00000 39 -10.1589 2.00000 40 -10.0656 2.00000 41 -9.9859 2.00000 42 -9.9195 2.00000 43 -9.7867 2.00000 44 -9.7536 2.00000 45 -9.6572 2.00000 46 -9.6014 2.00000 47 -9.5101 2.00000 48 -9.4209 2.00000 49 -9.4011 2.00000 50 -9.3163 2.00000 51 -9.2551 2.00000 52 -9.1016 2.00000 53 -9.0726 2.00000 54 -9.0062 2.00000 55 -9.0018 2.00000 56 -8.9153 2.00000 57 -8.8235 2.00000 58 -8.6292 2.00000 59 -8.5881 2.00000 60 -8.4062 2.00000 61 -8.3702 2.00000 62 -8.2054 2.00000 63 -8.1761 2.00000 64 -8.1178 2.00000 65 -8.1076 2.00000 66 -7.9690 2.00000 67 -7.8557 2.00000 68 -7.8371 2.00000 69 -7.7788 2.00000 70 -7.7339 2.00000 71 -7.6340 2.00000 72 -7.4266 2.00000 73 -7.3684 2.00000 74 -7.2460 2.00000 75 -7.2239 2.00000 76 -7.1351 2.00000 77 -7.0790 2.00000 78 -7.0164 2.00000 79 -6.9120 2.00000 80 -6.6695 2.00000 81 -6.6464 2.00000 82 -6.4960 2.00000 83 -6.4940 2.00000 84 -6.1946 2.00000 85 -6.0559 2.00000 86 -5.8731 2.00000 87 -5.7535 2.00000 88 -5.6026 2.00000 89 -5.5437 2.00000 90 -5.4483 2.00000 91 -5.3194 2.00000 92 -4.2465 2.00000 93 -1.6515 -0.00000 94 -0.8569 -0.00000 95 -0.7280 -0.00000 96 -0.4553 -0.00000 97 -0.3126 -0.00000 98 -0.2296 -0.00000 99 -0.1553 -0.00000 100 -0.0120 -0.00000 101 0.0136 -0.00000 102 0.1210 -0.00000 103 0.1788 -0.00000 104 0.2113 -0.00000 105 0.2249 -0.00000 106 0.3208 -0.00000 107 0.3953 -0.00000 108 0.4407 -0.00000 109 0.4695 -0.00000 110 0.4994 -0.00000 111 0.5315 -0.00000 112 0.5854 -0.00000 113 0.6633 -0.00000 114 0.6973 -0.00000 115 0.7336 -0.00000 116 0.7521 -0.00000 117 0.7644 -0.00000 118 0.7983 -0.00000 119 0.8005 -0.00000 120 0.8415 -0.00000 121 0.8609 -0.00000 122 0.8956 -0.00000 123 0.9160 -0.00000 124 0.9668 -0.00000 125 1.0029 -0.00000 126 1.0208 -0.00000 127 1.0550 -0.00000 128 1.0804 -0.00000 129 1.0839 -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 10.172 13.526 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.526 17.984 0.001 0.004 -0.001 -0.004 -0.013 0.003 0.001 0.001 -4.307 0.001 -0.003 8.428 -0.003 0.005 0.003 0.004 0.001 -4.306 0.001 -0.003 8.424 -0.001 -0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.416 -0.003 -0.004 8.428 -0.003 0.005 -18.625 0.005 -0.010 -0.010 -0.013 -0.003 8.424 -0.001 0.005 -18.618 0.003 0.002 0.003 0.005 -0.001 8.416 -0.010 0.003 -18.601 total augmentation occupancy for first ion, spin component: 1 7.390 -3.152 0.077 0.179 -0.011 0.011 0.028 -0.002 -3.152 1.372 -0.059 -0.145 0.018 -0.006 -0.016 0.001 0.077 -0.059 1.591 -0.005 -0.010 0.138 -0.004 0.005 0.179 -0.145 -0.005 1.598 0.012 -0.004 0.134 -0.001 -0.011 0.018 -0.010 0.012 1.637 0.005 -0.001 0.127 0.011 -0.006 0.138 -0.004 0.005 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.134 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.005 -0.001 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 4431.02416 4708.74294 6103.34863 523.35070 -567.04608 1119.68637 Hartree 6426.56199 6836.88292 8340.65939 502.19834 -481.39381 1077.61737 E(xc) -721.07198 -722.07324 -721.93997 0.13499 -0.43032 -0.31077 Local -12840.10735-13537.18441-16417.79496 -1029.24460 1024.43784 -2196.56240 n-local -65.30137 -57.57710 -57.85433 -3.09242 3.14063 0.16456 augment 10.87047 10.49881 9.24009 0.04771 1.41399 -0.21191 Kinetic 2735.96802 2730.09299 2714.58480 8.24197 16.90017 4.40181 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.2933074 -17.8543553 -16.9935919 1.6366832 -2.9775881 4.7850296 in kB -1.6543918 -3.1784270 -3.0251942 0.2913619 -0.5300694 0.8518296 external PRESSURE = -2.6193377 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 ----------------------------------------------------------------------------------------------- 0.116E+03 -.318E+02 -.107E+03 -.115E+03 0.308E+02 0.104E+03 -.857E+00 0.108E+01 0.316E+01 -.200E-04 -.540E-04 -.834E-05 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-.281E+00 0.781E-05 -.669E-05 -.274E-04 -.262E+02 -.578E+02 -.579E+02 0.272E+02 0.664E+02 0.602E+02 -.860E+00 -.752E+01 -.190E+01 0.169E-04 0.200E-04 -.302E-05 -.788E+02 0.577E+02 -.474E+02 0.851E+02 -.621E+02 0.492E+02 -.590E+01 0.417E+01 -.179E+01 0.277E-04 -.906E-05 -.156E-04 -.714E+02 0.121E+02 0.655E+02 0.766E+02 -.106E+02 -.703E+02 -.516E+01 -.152E+01 0.478E+01 -.832E-05 0.310E-04 0.238E-04 -.358E+02 0.845E+02 -.310E+02 0.377E+02 -.899E+02 0.351E+02 -.192E+01 0.544E+01 -.415E+01 -.155E-04 0.461E-04 0.718E-05 ----------------------------------------------------------------------------------------------- 0.231E+02 -.428E+02 -.358E+02 0.313E-12 -.369E-12 -.284E-12 -.231E+02 0.429E+02 0.358E+02 0.462E-03 -.940E-03 -.121E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.76870 10.49760 5.15973 -0.171876 0.056426 0.044971 8.36068 7.88236 4.44739 -0.020876 0.133207 0.001816 4.45771 9.07064 3.68793 -0.085127 -0.023624 -0.067561 19.59148 12.86448 7.03853 0.059203 1.214908 -0.543902 16.83294 11.62661 7.83397 3.155844 -0.409071 0.042864 17.54207 15.52601 7.00702 0.288523 -0.103732 -0.016974 8.35303 9.74933 4.52660 0.369232 0.137896 0.188207 5.38768 10.66940 3.95342 -0.005405 -0.021522 0.025448 11.02373 10.66498 5.68733 -1.204039 0.795795 -2.285638 13.32237 9.21222 5.10179 1.973768 3.501104 2.192556 11.52216 8.37840 7.52314 -0.469479 -1.805864 0.740366 18.32801 11.61967 6.51405 -0.862049 -0.230691 3.314353 19.09731 14.58235 6.32334 0.235876 0.922194 0.207533 18.79431 8.50994 6.26370 0.446738 -2.051325 -0.690170 16.79752 6.46811 5.20543 -0.273798 -0.061739 -0.230700 16.67755 7.35707 8.16203 -0.214333 0.075775 -0.611122 8.77998 10.38046 3.05589 -0.178032 -0.074102 0.060783 9.43071 10.25632 5.67889 -0.081386 -0.123460 0.439372 6.13461 11.21047 2.55509 -0.168349 0.078339 -0.161702 4.33013 11.87842 4.37594 -0.353135 0.067760 0.053116 17.60662 11.82192 5.12719 -0.541813 1.039014 -3.239218 18.76623 10.05931 6.66724 0.418752 0.336302 0.063630 18.84783 14.37115 4.68389 0.266593 0.008641 -0.301570 20.44371 15.62628 6.48545 -0.808386 -0.134692 0.495682 11.94769 9.30015 6.13193 -0.327593 -0.476631 0.133639 10.69584 9.11982 8.86458 0.203317 0.271678 -0.401635 13.30837 11.08478 4.67663 0.389807 0.243436 0.875233 17.38308 7.46186 6.51751 0.293073 0.736921 0.856518 17.76948 7.73344 9.42842 -0.297338 -0.879624 -0.304709 17.82494 5.20666 4.61654 0.020751 -0.069047 0.117480 6.45306 9.92381 6.04617 -0.079868 -0.008906 0.000709 7.04736 11.50633 5.52290 -0.046138 -0.115881 -0.081225 8.02990 10.82187 2.60296 0.043062 -0.000623 -0.015191 8.20341 7.42599 5.43389 -0.016409 -0.017145 0.039796 9.31409 7.50727 4.04688 0.000567 0.031357 -0.009744 7.56060 7.54868 3.77387 -0.056238 -0.131879 -0.066665 3.66118 9.19718 2.93940 -0.028448 -0.038822 -0.024641 3.98949 8.72528 4.62295 -0.006223 -0.002448 0.010664 5.12222 8.26636 3.33808 0.008936 0.022059 -0.005333 5.56818 11.65325 1.89850 0.107465 -0.062288 0.087918 3.48240 11.61318 4.77088 0.111757 0.068210 -0.060214 11.43377 11.10264 4.22278 -1.500038 -0.536128 1.128835 11.16286 11.88828 6.59097 0.068877 -0.205990 0.122128 14.49112 8.90269 6.12546 -0.712360 -0.027338 -0.975340 13.58938 8.40881 3.91864 -0.464036 -0.379092 -0.636884 10.55752 7.26475 7.05350 0.427322 0.549656 0.284687 12.74970 7.70829 8.13365 -0.297244 0.380747 -0.361181 9.76674 9.49569 8.70891 -0.334575 -0.065769 -0.144266 11.16832 9.76037 9.49798 0.306490 -0.049698 0.025050 14.31496 11.40093 4.60749 -0.769895 0.200629 0.543496 12.37887 11.97526 5.49109 3.359251 -2.369623 -1.724141 19.23620 12.92718 8.07203 0.493416 0.114005 0.541715 20.71508 12.80234 6.99303 -0.943731 -0.227695 -0.096687 17.92186 12.47394 4.44425 -0.239672 -0.526280 0.797336 17.12608 12.03810 8.88077 -0.714040 -0.981089 -1.557187 16.74776 10.51406 7.68978 -0.779203 0.850152 0.985019 16.07878 12.17206 7.33146 -1.367005 0.585996 -0.144073 17.49690 16.55052 6.56325 0.230004 -0.450808 0.077451 17.58154 15.66663 8.10450 0.025905 -0.079911 -0.140748 16.55927 15.06392 6.77540 0.425457 -0.121232 0.021772 19.02945 15.09693 4.05439 -0.058263 -0.212474 0.397296 20.40661 16.20287 7.28576 0.052962 -0.387584 -0.634419 19.08100 8.34514 4.76812 -0.069750 0.119489 0.493639 19.96376 8.00354 7.07364 -0.238391 -0.084410 -0.203716 15.52852 5.80833 5.68792 0.258626 0.156310 -0.019148 16.53530 7.32618 4.00660 0.021121 -0.054765 0.090106 15.58913 8.36960 8.37704 0.107219 -0.138003 -0.173928 16.12337 5.97204 8.29491 0.127357 0.076718 0.039437 17.88977 8.69066 9.66359 0.182450 1.028376 0.390594 18.57478 7.17526 9.66080 0.352001 -0.177468 0.060555 18.56408 5.42552 3.95328 0.011880 0.040492 -0.014826 18.10949 4.43412 5.21902 -0.059062 0.074880 -0.047310 ----------------------------------------------------------------------------------- total drift: 0.009446 0.035520 -0.000328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -377.6778249067 eV energy without entropy= -377.6894207174 energy(sigma->0) = -377.68169018 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.013 2.191 2 0.672 1.507 0.017 2.196 3 0.672 1.506 0.017 2.195 4 0.671 1.472 0.013 2.156 5 0.664 1.464 0.016 2.144 6 0.668 1.469 0.016 2.153 7 0.671 0.966 0.333 1.970 8 0.674 0.971 0.325 1.970 9 0.674 0.966 0.292 1.933 10 0.682 0.922 0.197 1.801 11 0.674 0.964 0.233 1.871 12 0.671 0.988 0.374 2.033 13 0.667 0.905 0.282 1.854 14 0.669 0.956 0.282 1.907 15 0.677 0.973 0.236 1.886 16 0.679 0.970 0.228 1.877 17 1.245 2.945 0.010 4.201 18 1.240 2.968 0.006 4.214 19 1.242 2.950 0.010 4.203 20 1.245 2.944 0.010 4.200 21 1.242 2.978 0.010 4.230 22 1.236 3.004 0.005 4.245 23 1.239 2.951 0.009 4.200 24 1.249 2.912 0.010 4.171 25 0.974 2.232 0.007 3.213 26 0.970 2.219 0.015 3.203 27 1.009 1.988 0.010 3.008 28 0.974 2.169 0.006 3.149 29 0.963 2.260 0.014 3.237 30 0.964 2.230 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.157 0.002 0.000 0.160 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 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.139 0.001 0.000 0.140 43 0.147 0.001 0.000 0.147 44 0.142 0.001 0.000 0.143 45 0.153 0.001 0.000 0.154 46 0.147 0.001 0.000 0.147 47 0.147 0.001 0.000 0.148 48 0.162 0.004 0.000 0.167 49 0.161 0.004 0.000 0.166 50 0.154 0.003 0.000 0.157 51 0.100 0.001 0.000 0.101 52 0.161 0.002 0.000 0.164 53 0.153 0.002 0.000 0.155 54 0.143 0.005 0.000 0.148 55 0.150 0.002 0.000 0.151 56 0.156 0.002 0.000 0.158 57 0.170 0.003 0.000 0.173 58 0.158 0.002 0.000 0.160 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.151 0.006 0.000 0.157 62 0.150 0.005 0.000 0.156 63 0.148 0.001 0.000 0.149 64 0.151 0.001 0.000 0.151 65 0.150 0.001 0.000 0.150 66 0.151 0.001 0.000 0.151 67 0.150 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.167 0.004 0.000 0.172 70 0.164 0.004 0.000 0.168 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.01 55.36 3.02 91.39 total amount of memory used by VASP MPI-rank0 563023. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7991. 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): 664.671 User time (sec): 601.665 System time (sec): 63.005 Elapsed time (sec): 667.253 Maximum memory used (kb): 1292480. Average memory used (kb): N/A Minor page faults: 345598 Major page faults: 0 Voluntary context switches: 11636