iterations/neb0_image08_iter15_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: terminatedvasp.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 01:22:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.547 0.584 0.484- 56 1.09 55 1.09 57 1.10 12 1.83 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.368- 45 1.47 44 1.50 25 1.72 27 1.74 11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.83 4 1.86 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.287 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.98 12 1.66 22 0.620 0.501 0.453- 12 1.64 14 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.72 9 1.75 11 1.75 26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72 27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.74 28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.352- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.422 0.423- 10 1.50 45 0.458 0.455 0.273- 10 1.47 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.499 0.568 0.331- 27 1.02 51 0.477 0.576 0.429- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.544 0.573 0.555- 5 1.09 56 0.528 0.544 0.453- 5 1.09 57 0.529 0.631 0.469- 5 1.10 58 0.589 0.828 0.448- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.02 72 0.610 0.222 0.359- 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) 0.220937310 0.525811620 0.335520420 0.272907170 0.395631600 0.286658900 0.142697730 0.454581260 0.236774410 0.639759070 0.640274830 0.477057820 0.546573730 0.584282730 0.484033810 0.589335980 0.777114390 0.477016190 0.274890930 0.488816070 0.293723400 0.174267200 0.534282280 0.254493690 0.366326720 0.538014640 0.369649280 0.453794820 0.471901990 0.368160380 0.380533970 0.420981660 0.494651480 0.601245520 0.576701380 0.430237310 0.636968840 0.726678430 0.432304040 0.630048250 0.423388380 0.425712910 0.565331670 0.321881330 0.355285590 0.559989810 0.368028290 0.549995250 0.287451370 0.521895540 0.195897010 0.314828630 0.509199900 0.364608690 0.198759840 0.560218350 0.160250190 0.138897900 0.595346510 0.281439540 0.596980390 0.584598820 0.320340350 0.619530340 0.501338210 0.453399530 0.632624140 0.715836370 0.321796500 0.684520130 0.768075150 0.447954690 0.400626160 0.474878790 0.411737900 0.351524950 0.458680210 0.579720450 0.471851990 0.554340060 0.368277480 0.584741610 0.371433190 0.443856700 0.595353480 0.386787170 0.636987050 0.600164840 0.259329850 0.317751470 0.209329550 0.497185970 0.393978910 0.228788170 0.576642890 0.359675250 0.261939210 0.542022220 0.165126200 0.267748110 0.372649080 0.352490810 0.304620670 0.376588270 0.259909060 0.246130670 0.378537530 0.241972590 0.116186100 0.460777200 0.186708090 0.127160670 0.436833870 0.298964340 0.165103160 0.414775640 0.213151430 0.180234220 0.583226120 0.117011520 0.110511450 0.583046260 0.307522880 0.382674270 0.557993560 0.279931000 0.365221660 0.596810230 0.430765490 0.479532330 0.422048020 0.422574520 0.457656270 0.455471660 0.272704530 0.349260950 0.371789440 0.453888360 0.420178620 0.386695070 0.533303870 0.319975370 0.475185170 0.568591110 0.367543090 0.489081430 0.623539570 0.498939140 0.567702220 0.330808850 0.477117170 0.576220510 0.428707160 0.635106300 0.641495530 0.550022370 0.673602390 0.621406670 0.464720040 0.609679840 0.626687110 0.297935160 0.543909600 0.572945240 0.554942090 0.528141930 0.543567810 0.452951640 0.529281620 0.631479010 0.468528750 0.588558650 0.827554230 0.447629210 0.591370100 0.782645590 0.549967450 0.557247040 0.752997080 0.461852590 0.640615000 0.753283640 0.283877300 0.684868800 0.803090930 0.492587850 0.641614710 0.418559670 0.328915640 0.669278820 0.403280050 0.480485810 0.523450530 0.290225670 0.388169500 0.557015960 0.365025000 0.275858790 0.522997760 0.417464270 0.557109070 0.542859640 0.298601470 0.562084820 0.601855920 0.435411440 0.652259750 0.622379750 0.357690150 0.650446190 0.624805850 0.270562550 0.273729340 0.609722280 0.221718470 0.359116800 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) 0.22093731 0.52581162 0.33552042 0.27290717 0.39563160 0.28665890 0.14269773 0.45458126 0.23677441 0.63975907 0.64027483 0.47705782 0.54657373 0.58428273 0.48403381 0.58933598 0.77711439 0.47701619 0.27489093 0.48881607 0.29372340 0.17426720 0.53428228 0.25449369 0.36632672 0.53801464 0.36964928 0.45379482 0.47190199 0.36816038 0.38053397 0.42098166 0.49465148 0.60124552 0.57670138 0.43023731 0.63696884 0.72667843 0.43230404 0.63004825 0.42338838 0.42571291 0.56533167 0.32188133 0.35528559 0.55998981 0.36802829 0.54999525 0.28745137 0.52189554 0.19589701 0.31482863 0.50919990 0.36460869 0.19875984 0.56021835 0.16025019 0.13889790 0.59534651 0.28143954 0.59698039 0.58459882 0.32034035 0.61953034 0.50133821 0.45339953 0.63262414 0.71583637 0.32179650 0.68452013 0.76807515 0.44795469 0.40062616 0.47487879 0.41173790 0.35152495 0.45868021 0.57972045 0.47185199 0.55434006 0.36827748 0.58474161 0.37143319 0.44385670 0.59535348 0.38678717 0.63698705 0.60016484 0.25932985 0.31775147 0.20932955 0.49718597 0.39397891 0.22878817 0.57664289 0.35967525 0.26193921 0.54202222 0.16512620 0.26774811 0.37264908 0.35249081 0.30462067 0.37658827 0.25990906 0.24613067 0.37853753 0.24197259 0.11618610 0.46077720 0.18670809 0.12716067 0.43683387 0.29896434 0.16510316 0.41477564 0.21315143 0.18023422 0.58322612 0.11701152 0.11051145 0.58304626 0.30752288 0.38267427 0.55799356 0.27993100 0.36522166 0.59681023 0.43076549 0.47953233 0.42204802 0.42257452 0.45765627 0.45547166 0.27270453 0.34926095 0.37178944 0.45388836 0.42017862 0.38669507 0.53330387 0.31997537 0.47518517 0.56859111 0.36754309 0.48908143 0.62353957 0.49893914 0.56770222 0.33080885 0.47711717 0.57622051 0.42870716 0.63510630 0.64149553 0.55002237 0.67360239 0.62140667 0.46472004 0.60967984 0.62668711 0.29793516 0.54390960 0.57294524 0.55494209 0.52814193 0.54356781 0.45295164 0.52928162 0.63147901 0.46852875 0.58855865 0.82755423 0.44762921 0.59137010 0.78264559 0.54996745 0.55724704 0.75299708 0.46185259 0.64061500 0.75328364 0.28387730 0.68486880 0.80309093 0.49258785 0.64161471 0.41855967 0.32891564 0.66927882 0.40328005 0.48048581 0.52345053 0.29022567 0.38816950 0.55701596 0.36502500 0.27585879 0.52299776 0.41746427 0.55710907 0.54285964 0.29860147 0.56208482 0.60185592 0.43541144 0.65225975 0.62237975 0.35769015 0.65044619 0.62480585 0.27056255 0.27372934 0.60972228 0.22171847 0.35911680 position of ions in cartesian coordinates (Angst): 6.62811930 10.51623240 5.03280630 8.18721510 7.91263200 4.29988350 4.28093190 9.09162520 3.55161615 19.19277210 12.80549660 7.15586730 16.39721190 11.68565460 7.26050715 17.68007940 15.54228780 7.15524285 8.24672790 9.77632140 4.40585100 5.22801600 10.68564560 3.81740535 10.98980160 10.76029280 5.54473920 13.61384460 9.43803980 5.52240570 11.41601910 8.41963320 7.41977220 18.03736560 11.53402760 6.45355965 19.10906520 14.53356860 6.48456060 18.90144750 8.46776760 6.38569365 16.95995010 6.43762660 5.32928385 16.79969430 7.36056580 8.24992875 8.62354110 10.43791080 2.93845515 9.44485890 10.18399800 5.46913035 5.96279520 11.20436700 2.40375285 4.16693700 11.90693020 4.22159310 17.90941170 11.69197640 4.80510525 18.58591020 10.02676420 6.80099295 18.97872420 14.31672740 4.82694750 20.53560390 15.36150300 6.71932035 12.01878480 9.49757580 6.17606850 10.54574850 9.17360420 8.69580675 14.15555970 11.08680120 5.52416220 17.54224830 7.42866380 6.65785050 17.86060440 7.73574340 9.55480575 18.00494520 5.18659700 4.76627205 6.27988650 9.94371940 5.90968365 6.86364510 11.53285780 5.39512875 7.85817630 10.84044440 2.47689300 8.03244330 7.45298160 5.28736215 9.13862010 7.53176540 3.89863590 7.38392010 7.57075060 3.62958885 3.48558300 9.21554400 2.80062135 3.81482010 8.73667740 4.48446510 4.95309480 8.29551280 3.19727145 5.40702660 11.66452240 1.75517280 3.31534350 11.66092520 4.61284320 11.48022810 11.15987120 4.19896500 10.95664980 11.93620460 6.46148235 14.38596990 8.44096040 6.33861780 13.72968810 9.10943320 4.09056795 10.47782850 7.43578880 6.80832540 12.60535860 7.73390140 7.99955805 9.59926110 9.50370340 8.52886665 11.02629270 9.78162860 9.35309355 14.96817420 11.35404440 4.96213275 14.31351510 11.52441020 6.43060740 19.05318900 12.82991060 8.25033555 20.20807170 12.42813340 6.97080060 18.29039520 12.53374220 4.46902740 16.31728800 11.45890480 8.32413135 15.84425790 10.87135620 6.79427460 15.87844860 12.62958020 7.02793125 17.65675950 16.55108460 6.71443815 17.74110300 15.65291180 8.24951175 16.71741120 15.05994160 6.92778885 19.21845000 15.06567280 4.25815950 20.54606400 16.06181860 7.38881775 19.24844130 8.37119340 4.93373460 20.07836460 8.06560100 7.20728715 15.70351590 5.80451340 5.82254250 16.71047880 7.30050000 4.13788185 15.68993280 8.34928540 8.35663605 16.28578920 5.97202940 8.43127230 18.05567760 8.70822880 9.78389625 18.67139250 7.15380300 9.75669285 18.74417550 5.41125100 4.10594010 18.29166840 4.43436940 5.38675200 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2386 Maximum index for augmentation-charges 1431 (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) : 0.1453446E+04 (-0.4426149E+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 = 15348.16987474 -Hartree energ DENC = -20860.33511606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71955862 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04076570 eigenvalues EBANDS = -1104.91717564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.44632814 eV energy without entropy = 1453.48709384 energy(sigma->0) = 1453.45991671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222959E+04 (-0.1147531E+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 = 15348.16987474 -Hartree energ DENC = -20860.33511606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71955862 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06222600 eigenvalues EBANDS = -2327.97959091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.48690457 eV energy without entropy = 230.42467857 energy(sigma->0) = 230.46616257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5908813E+03 (-0.5874571E+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 = 15348.16987474 -Hartree energ DENC = -20860.33511606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71955862 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03285806 eigenvalues EBANDS = -2918.83147753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.39434999 eV energy without entropy = -360.42720805 energy(sigma->0) = -360.40530267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7235256E+02 (-0.7206303E+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 = 15348.16987474 -Hartree energ DENC = -20860.33511606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71955862 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03824309 eigenvalues EBANDS = -2991.18941862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.74690604 eV energy without entropy = -432.78514913 energy(sigma->0) = -432.75965374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1641122E+01 (-0.1638320E+01) number of electron 183.9999980 magnetization augmentation part 8.2801876 magnetization Broyden mixing: rms(total) = 0.42716E+01 rms(broyden)= 0.42691E+01 rms(prec ) = 0.44310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -20860.33511606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71955862 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03864309 eigenvalues EBANDS = -2992.83094013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.38802756 eV energy without entropy = -434.42667064 energy(sigma->0) = -434.40090859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585554E+02 (-0.1471756E+02) number of electron 183.9999986 magnetization augmentation part 6.3892509 magnetization Broyden mixing: rms(total) = 0.20859E+01 rms(broyden)= 0.20851E+01 rms(prec ) = 0.21242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21288.49180199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.92254505 PAW double counting = 10157.48944303 -10012.00638105 entropy T*S EENTRO = 0.04729787 eigenvalues EBANDS = -2538.90517259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.53248935 eV energy without entropy = -388.57978722 energy(sigma->0) = -388.54825531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3467756E+01 (-0.1336197E+01) number of electron 183.9999987 magnetization augmentation part 6.0999815 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01 rms(prec ) = 0.10680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21432.41568156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.10929742 PAW double counting = 15112.91805531 -14968.17183952 entropy T*S EENTRO = 0.03804285 eigenvalues EBANDS = -2398.95418839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.06473356 eV energy without entropy = -385.10277641 energy(sigma->0) = -385.07741451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1433697E+01 (-0.2747405E+00) number of electron 183.9999986 magnetization augmentation part 6.1955409 magnetization Broyden mixing: rms(total) = 0.43741E+00 rms(broyden)= 0.43732E+00 rms(prec ) = 0.45648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 2.2347 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21506.89254250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.07102470 PAW double counting = 17370.79363664 -17226.26576278 entropy T*S EENTRO = 0.03982754 eigenvalues EBANDS = -2326.78880082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63103689 eV energy without entropy = -383.67086443 energy(sigma->0) = -383.64431274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5273763E+00 (-0.1407413E+00) number of electron 183.9999986 magnetization augmentation part 6.1689268 magnetization Broyden mixing: rms(total) = 0.13217E+00 rms(broyden)= 0.13203E+00 rms(prec ) = 0.15118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.2852 1.1168 0.9402 0.9402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21587.30849723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08436108 PAW double counting = 19026.29853887 -18882.07192586 entropy T*S EENTRO = 0.02396750 eigenvalues EBANDS = -2249.54168534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10366064 eV energy without entropy = -383.12762814 energy(sigma->0) = -383.11164981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1020882E+00 (-0.1691662E-01) number of electron 183.9999986 magnetization augmentation part 6.1585260 magnetization Broyden mixing: rms(total) = 0.96718E-01 rms(broyden)= 0.96677E-01 rms(prec ) = 0.11526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.2444 1.2890 0.8944 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21607.31637026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64153485 PAW double counting = 19133.31844682 -18989.07127939 entropy T*S EENTRO = 0.05106636 eigenvalues EBANDS = -2230.03655114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00157244 eV energy without entropy = -383.05263880 energy(sigma->0) = -383.01859456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6125532E-02 (-0.3917296E-01) number of electron 183.9999987 magnetization augmentation part 6.1594152 magnetization Broyden mixing: rms(total) = 0.85373E-01 rms(broyden)= 0.85220E-01 rms(prec ) = 0.99253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 2.2614 1.4137 1.0026 1.0026 0.7756 0.7756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21623.92852260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91323858 PAW double counting = 19135.32835996 -18991.02347218 entropy T*S EENTRO = 0.03432447 eigenvalues EBANDS = -2213.73095546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99544691 eV energy without entropy = -383.02977138 energy(sigma->0) = -383.00688840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2564733E-01 (-0.1123658E-01) number of electron 183.9999986 magnetization augmentation part 6.1549556 magnetization Broyden mixing: rms(total) = 0.82002E-01 rms(broyden)= 0.81824E-01 rms(prec ) = 0.95529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0495 2.2775 1.3390 0.9308 0.9308 0.6837 0.6837 0.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21632.90873652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11297158 PAW double counting = 19154.40458670 -19010.08747260 entropy T*S EENTRO = 0.04665051 eigenvalues EBANDS = -2204.94937958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96979957 eV energy without entropy = -383.01645008 energy(sigma->0) = -382.98534974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9907532E-02 (-0.6955525E-02) number of electron 183.9999987 magnetization augmentation part 6.1549906 magnetization Broyden mixing: rms(total) = 0.74389E-01 rms(broyden)= 0.74264E-01 rms(prec ) = 0.87670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 2.2217 1.4987 1.0201 1.0201 0.7101 0.7101 0.5656 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21634.55695198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13983520 PAW double counting = 19155.84708794 -19011.52746808 entropy T*S EENTRO = 0.05492363 eigenvalues EBANDS = -2203.32889907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95989204 eV energy without entropy = -383.01481567 energy(sigma->0) = -382.97819992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.9714123E-02 (-0.4501450E-02) number of electron 183.9999986 magnetization augmentation part 6.1528532 magnetization Broyden mixing: rms(total) = 0.46110E-01 rms(broyden)= 0.45911E-01 rms(prec ) = 0.59742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 2.3571 2.3571 1.1035 1.1035 0.7408 0.7408 0.7813 0.7813 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21639.28156407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20251482 PAW double counting = 19136.95744267 -18992.62175301 entropy T*S EENTRO = 0.04889698 eigenvalues EBANDS = -2198.66729564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95017792 eV energy without entropy = -382.99907490 energy(sigma->0) = -382.96647691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6799582E-02 (-0.4759257E-02) number of electron 183.9999986 magnetization augmentation part 6.1505360 magnetization Broyden mixing: rms(total) = 0.79681E-01 rms(broyden)= 0.79544E-01 rms(prec ) = 0.90669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 2.5860 2.5860 0.6814 0.6814 1.0981 1.0981 0.8442 0.8442 0.4635 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21662.33167378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54786745 PAW double counting = 19111.12553366 -18966.73118913 entropy T*S EENTRO = 0.05287124 eigenvalues EBANDS = -2176.01836810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94337834 eV energy without entropy = -382.99624957 energy(sigma->0) = -382.96100208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8796619E-02 (-0.7271883E-02) number of electron 183.9999986 magnetization augmentation part 6.1514368 magnetization Broyden mixing: rms(total) = 0.20470E-01 rms(broyden)= 0.20040E-01 rms(prec ) = 0.28244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 2.7134 2.7134 0.6795 0.6795 1.0669 1.0669 0.8837 0.7366 0.7366 0.4491 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21670.44890340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66579812 PAW double counting = 19105.85844220 -18961.45151346 entropy T*S EENTRO = 0.05031541 eigenvalues EBANDS = -2168.02030090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93458172 eV energy without entropy = -382.98489712 energy(sigma->0) = -382.95135352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4782674E-02 (-0.5868396E-03) number of electron 183.9999986 magnetization augmentation part 6.1495807 magnetization Broyden mixing: rms(total) = 0.15466E-01 rms(broyden)= 0.15426E-01 rms(prec ) = 0.22137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 3.3720 2.5258 1.1835 1.1835 1.0488 1.0488 0.6638 0.6638 0.8072 0.5472 0.5472 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21677.29321356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74741810 PAW double counting = 19096.45581498 -18952.04262263 entropy T*S EENTRO = 0.05063734 eigenvalues EBANDS = -2161.26897896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93936439 eV energy without entropy = -382.99000173 energy(sigma->0) = -382.95624350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9841015E-02 (-0.4127165E-03) number of electron 183.9999986 magnetization augmentation part 6.1479729 magnetization Broyden mixing: rms(total) = 0.15119E-01 rms(broyden)= 0.15080E-01 rms(prec ) = 0.19177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 3.9363 2.4376 1.9800 0.6654 0.6654 1.1319 1.0706 0.8664 0.8664 0.8033 0.6667 0.5457 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21687.92655183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84157555 PAW double counting = 19080.00047447 -18935.57917790 entropy T*S EENTRO = 0.05009590 eigenvalues EBANDS = -2150.74720193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94920541 eV energy without entropy = -382.99930131 energy(sigma->0) = -382.96590404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1103596E-01 (-0.3653879E-03) number of electron 183.9999986 magnetization augmentation part 6.1472366 magnetization Broyden mixing: rms(total) = 0.11101E-01 rms(broyden)= 0.11096E-01 rms(prec ) = 0.13312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 4.4943 2.3665 2.3665 0.6611 0.6611 1.0207 1.0207 1.1427 0.9566 0.9566 0.6658 0.6658 0.5368 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21695.94329744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89622843 PAW double counting = 19073.39293958 -18928.97187343 entropy T*S EENTRO = 0.05055601 eigenvalues EBANDS = -2142.79637486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96024137 eV energy without entropy = -383.01079738 energy(sigma->0) = -382.97709337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6855001E-02 (-0.1793683E-03) number of electron 183.9999986 magnetization augmentation part 6.1484153 magnetization Broyden mixing: rms(total) = 0.72663E-02 rms(broyden)= 0.72345E-02 rms(prec ) = 0.85517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 4.8008 2.4376 2.4376 1.3156 1.3156 0.6628 0.6628 1.0627 1.0627 0.8232 0.8232 0.6895 0.6690 0.5431 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21699.27156349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90178084 PAW double counting = 19070.84905997 -18926.42555729 entropy T*S EENTRO = 0.05102456 eigenvalues EBANDS = -2139.48342129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96709637 eV energy without entropy = -383.01812093 energy(sigma->0) = -382.98410456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6376219E-02 (-0.6385288E-04) number of electron 183.9999986 magnetization augmentation part 6.1484535 magnetization Broyden mixing: rms(total) = 0.11239E-01 rms(broyden)= 0.11221E-01 rms(prec ) = 0.12735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 5.8702 2.5481 2.5125 1.3315 1.3315 0.6617 0.6617 1.2198 1.0118 1.0118 0.8357 0.8357 0.8213 0.6105 0.5529 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21701.12336553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90609919 PAW double counting = 19077.46844269 -18933.04511226 entropy T*S EENTRO = 0.05140122 eigenvalues EBANDS = -2137.64251824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97347259 eV energy without entropy = -383.02487381 energy(sigma->0) = -382.99060633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4275903E-02 (-0.4822290E-04) number of electron 183.9999986 magnetization augmentation part 6.1481029 magnetization Broyden mixing: rms(total) = 0.27906E-02 rms(broyden)= 0.27215E-02 rms(prec ) = 0.35002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 6.4615 2.8274 2.0576 2.0576 1.2267 1.2267 1.0621 1.0621 0.9609 0.9609 0.6615 0.6615 0.7288 0.7288 0.6239 0.5466 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21702.53715328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90121770 PAW double counting = 19077.16950790 -18932.74454003 entropy T*S EENTRO = 0.05056866 eigenvalues EBANDS = -2136.22892976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97774849 eV energy without entropy = -383.02831715 energy(sigma->0) = -382.99460471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4117681E-02 (-0.3243407E-04) number of electron 183.9999986 magnetization augmentation part 6.1479928 magnetization Broyden mixing: rms(total) = 0.26487E-02 rms(broyden)= 0.26426E-02 rms(prec ) = 0.31467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 7.0700 3.2394 2.3356 2.0751 0.6616 0.6616 1.0039 1.0039 1.2139 1.2139 1.0345 1.0345 0.8223 0.8223 0.6532 0.6532 0.5410 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.20962282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89547375 PAW double counting = 19079.20767315 -18934.78222471 entropy T*S EENTRO = 0.05068045 eigenvalues EBANDS = -2135.55542633 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98186617 eV energy without entropy = -383.03254662 energy(sigma->0) = -382.99875966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2550813E-02 (-0.1279185E-04) number of electron 183.9999986 magnetization augmentation part 6.1478516 magnetization Broyden mixing: rms(total) = 0.24213E-02 rms(broyden)= 0.24207E-02 rms(prec ) = 0.27612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 7.2279 3.6420 2.3620 1.8797 1.4121 1.4121 0.6616 0.6616 1.0457 1.0457 0.9754 0.9754 0.9673 0.9673 0.6860 0.6860 0.6386 0.5435 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.59671708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89260489 PAW double counting = 19082.21998046 -18937.79519091 entropy T*S EENTRO = 0.05061914 eigenvalues EBANDS = -2135.16729382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98441698 eV energy without entropy = -383.03503613 energy(sigma->0) = -383.00129003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1618751E-02 (-0.7572540E-05) number of electron 183.9999986 magnetization augmentation part 6.1479364 magnetization Broyden mixing: rms(total) = 0.12302E-02 rms(broyden)= 0.12270E-02 rms(prec ) = 0.14334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 7.5876 4.0244 2.3337 2.3337 1.5975 1.5975 0.6616 0.6616 0.9853 0.9853 1.0336 1.0336 1.0009 0.8470 0.8470 0.7125 0.7125 0.6524 0.5430 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.67664772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88841116 PAW double counting = 19082.17474511 -18937.75006588 entropy T*S EENTRO = 0.05066022 eigenvalues EBANDS = -2135.08471895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98603574 eV energy without entropy = -383.03669595 energy(sigma->0) = -383.00292247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1037039E-02 (-0.5726998E-05) number of electron 183.9999986 magnetization augmentation part 6.1479448 magnetization Broyden mixing: rms(total) = 0.11320E-02 rms(broyden)= 0.11260E-02 rms(prec ) = 0.12763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 7.8038 4.3223 2.4982 2.4982 1.6348 1.6348 0.6616 0.6616 1.0204 1.0204 1.1010 1.1010 1.0242 0.8906 0.8906 0.7704 0.7704 0.6672 0.6672 0.5424 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.76685396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88633080 PAW double counting = 19081.31824060 -18936.89331568 entropy T*S EENTRO = 0.05064589 eigenvalues EBANDS = -2134.99370075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98707278 eV energy without entropy = -383.03771866 energy(sigma->0) = -383.00395474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3861814E-03 (-0.1111997E-05) number of electron 183.9999986 magnetization augmentation part 6.1479136 magnetization Broyden mixing: rms(total) = 0.89245E-03 rms(broyden)= 0.89190E-03 rms(prec ) = 0.99035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 8.2267 4.8145 2.6295 2.6295 1.7262 1.7262 1.3126 1.3126 0.6616 0.6616 0.9937 0.9937 0.9727 0.9727 0.9791 0.8730 0.8730 0.6999 0.6999 0.6692 0.5427 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.82134974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88614322 PAW double counting = 19080.91902902 -18936.49412941 entropy T*S EENTRO = 0.05069308 eigenvalues EBANDS = -2134.93942547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98745896 eV energy without entropy = -383.03815204 energy(sigma->0) = -383.00435665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3080812E-03 (-0.1579022E-05) number of electron 183.9999986 magnetization augmentation part 6.1478716 magnetization Broyden mixing: rms(total) = 0.86832E-03 rms(broyden)= 0.86754E-03 rms(prec ) = 0.96608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6102 8.3632 5.2181 2.6473 2.6473 1.6874 1.6874 1.4475 0.6616 0.6616 1.2719 1.2719 1.0171 1.0171 1.0140 1.0140 0.2945 0.8024 0.8024 0.5426 0.8597 0.7059 0.7059 0.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.86868353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88604302 PAW double counting = 19080.92834412 -18936.50346988 entropy T*S EENTRO = 0.05066017 eigenvalues EBANDS = -2134.89224126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98776704 eV energy without entropy = -383.03842721 energy(sigma->0) = -383.00465376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9265061E-04 (-0.8414229E-06) number of electron 183.9999986 magnetization augmentation part 6.1478835 magnetization Broyden mixing: rms(total) = 0.41411E-03 rms(broyden)= 0.41004E-03 rms(prec ) = 0.47415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6114 8.3931 5.3393 2.7796 2.6090 1.8239 1.8239 1.6735 0.6616 0.6616 1.2648 1.2648 1.0290 1.0290 0.9711 0.9711 0.2945 0.9186 0.9186 0.7969 0.7969 0.5425 0.6807 0.6807 0.7493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.88068540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88613586 PAW double counting = 19081.03278053 -18936.60798733 entropy T*S EENTRO = 0.05069943 eigenvalues EBANDS = -2134.88038311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98785969 eV energy without entropy = -383.03855911 energy(sigma->0) = -383.00475950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6253551E-04 (-0.2900743E-06) number of electron 183.9999986 magnetization augmentation part 6.1478938 magnetization Broyden mixing: rms(total) = 0.32316E-03 rms(broyden)= 0.32256E-03 rms(prec ) = 0.37296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6246 8.5172 5.5958 2.9484 2.4925 1.9263 1.9263 1.3858 1.3858 0.6616 0.6616 1.3823 1.0285 1.0285 1.1724 1.1724 0.9664 0.9664 0.2945 0.8206 0.8206 0.5426 0.8069 0.6920 0.6920 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.88457548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88602677 PAW double counting = 19080.98098342 -18936.55618221 entropy T*S EENTRO = 0.05067882 eigenvalues EBANDS = -2134.87643387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98792222 eV energy without entropy = -383.03860104 energy(sigma->0) = -383.00481516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4446963E-04 (-0.2031572E-06) number of electron 183.9999986 magnetization augmentation part 6.1478693 magnetization Broyden mixing: rms(total) = 0.22528E-03 rms(broyden)= 0.22355E-03 rms(prec ) = 0.25265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 8.6097 5.8616 3.2030 2.5344 1.9593 1.9593 1.7387 1.7387 0.6616 0.6616 1.2693 1.2693 1.0373 1.0373 0.2945 0.9250 0.9250 0.9849 0.9849 0.8295 0.8295 0.5426 0.6944 0.6944 0.7584 0.7584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.89263113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88616602 PAW double counting = 19080.96676830 -18936.54199727 entropy T*S EENTRO = 0.05065105 eigenvalues EBANDS = -2134.86850400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98796669 eV energy without entropy = -383.03861775 energy(sigma->0) = -383.00485038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3150450E-04 (-0.9524209E-07) number of electron 183.9999986 magnetization augmentation part 6.1478640 magnetization Broyden mixing: rms(total) = 0.19928E-03 rms(broyden)= 0.19921E-03 rms(prec ) = 0.22055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6628 8.6246 6.2049 3.4556 2.4418 2.0183 2.0183 2.0399 1.2457 1.2457 0.6616 0.6616 1.0331 1.0331 1.2925 1.2925 1.2252 0.9794 0.9794 0.2945 1.0315 0.8104 0.8104 0.5426 0.8468 0.6946 0.6946 0.7177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.89762482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88613375 PAW double counting = 19080.85764830 -18936.43287281 entropy T*S EENTRO = 0.05065509 eigenvalues EBANDS = -2134.86351804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98799820 eV energy without entropy = -383.03865328 energy(sigma->0) = -383.00488323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1840312E-04 (-0.7581007E-07) number of electron 183.9999986 magnetization augmentation part 6.1478774 magnetization Broyden mixing: rms(total) = 0.76741E-04 rms(broyden)= 0.75906E-04 rms(prec ) = 0.86700E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7197 8.7071 6.6670 4.1426 2.7122 2.7122 1.7819 1.7819 1.5435 1.5435 0.6616 0.6616 1.2676 1.2676 1.0797 1.0797 1.0418 1.0418 1.0981 0.9755 0.9755 0.2945 0.8224 0.8224 0.5426 0.8212 0.6940 0.6940 0.7195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.90028721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88607033 PAW double counting = 19080.85635512 -18936.43156945 entropy T*S EENTRO = 0.05066572 eigenvalues EBANDS = -2134.86083143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98801660 eV energy without entropy = -383.03868232 energy(sigma->0) = -383.00490517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1185564E-04 (-0.5365178E-07) number of electron 183.9999986 magnetization augmentation part 6.1478869 magnetization Broyden mixing: rms(total) = 0.12170E-03 rms(broyden)= 0.12160E-03 rms(prec ) = 0.13068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 8.8012 6.8114 4.3866 2.6367 2.6367 2.0278 2.0278 1.8658 0.6616 0.6616 1.1510 1.1510 0.2945 1.0247 1.0247 1.1629 1.1629 0.9679 0.9679 1.1068 1.1068 0.5426 0.8154 0.8154 0.8718 0.8718 0.6940 0.6940 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.90579428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88609732 PAW double counting = 19080.90380052 -18936.47901073 entropy T*S EENTRO = 0.05066837 eigenvalues EBANDS = -2134.85536999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98802846 eV energy without entropy = -383.03869682 energy(sigma->0) = -383.00491791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1974146E-05 (-0.1542748E-07) number of electron 183.9999986 magnetization augmentation part 6.1478869 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.16987474 -Hartree energ DENC = -21703.90783777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.88613888 PAW double counting = 19080.86981661 -18936.44502497 entropy T*S EENTRO = 0.05066926 eigenvalues EBANDS = -2134.85337277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98803043 eV energy without entropy = -383.03869970 energy(sigma->0) = -383.00492019 -------------------------------------------------------------------------------------------------------- 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 -57.5542 2 -57.3943 3 -57.9454 4 -57.6342 5 -57.5186 6 -58.0442 7 -93.0302 8 -93.4965 9 -93.0021 10 -92.7453 11 -92.7229 12 -93.1812 13 -93.6052 14 -93.1487 15 -92.8017 16 -92.7700 17 -79.3324 18 -79.6629 19 -80.4080 20 -80.2215 21 -79.6513 22 -79.8765 23 -80.5302 24 -80.3114 25 -71.9602 26 -72.1668 27 -72.2083 28 -71.9287 29 -72.1471 30 -72.2876 31 -41.6718 32 -41.5775 33 -43.3794 34 -41.1913 35 -41.1479 36 -41.2530 37 -41.7431 38 -41.7780 39 -41.7113 40 -44.7322 41 -44.6695 42 -39.6908 43 -39.6988 44 -39.8132 45 -39.7939 46 -39.6644 47 -39.7686 48 -42.8923 49 -42.9121 50 -42.8275 51 -42.9543 52 -41.8099 53 -41.7516 54 -43.6276 55 -41.5563 56 -41.6231 57 -41.6417 58 -41.8335 59 -41.8616 60 -41.8097 61 -44.8463 62 -44.7545 63 -39.9253 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4836.77554 4655.47613 5855.90539 721.28835 -475.17433 1218.46034 Hartree 6781.49617 6789.19927 8133.21004 626.58573 -403.65070 1174.89541 E(xc) -724.30964 -724.79204 -724.59846 0.26781 -0.31036 0.05116 Local -13606.74473-13434.18776-15960.13164 -1341.83365 857.18244 -2396.18711 n-local -65.15118 -62.32881 -63.81714 -1.02310 -0.12620 -2.52305 augment 10.81564 10.14299 10.03730 -0.29802 1.42771 0.02131 Kinetic 2749.17982 2743.86392 2727.63396 -3.69859 21.48865 6.89447 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.1756367 -9.8635631 -8.9978019 1.2885156 0.8371996 1.6125416 in kB -0.9213653 -1.7559086 -1.6017860 0.2293812 0.1490380 0.2870642 external PRESSURE = -1.4263533 kB Pullay stress = 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0.477E-04 -.778E+02 0.580E+02 -.459E+02 0.834E+02 -.621E+02 0.474E+02 -.564E+01 0.412E+01 -.150E+01 0.695E-04 -.247E-04 0.483E-04 -.719E+02 0.123E+02 0.653E+02 0.771E+02 -.107E+02 -.701E+02 -.517E+01 -.156E+01 0.477E+01 0.260E-03 0.830E-04 -.233E-03 -.365E+02 0.842E+02 -.328E+02 0.385E+02 -.897E+02 0.372E+02 -.196E+01 0.539E+01 -.435E+01 0.971E-04 -.261E-03 0.204E-03 ----------------------------------------------------------------------------------------------- 0.350E+02 -.565E+02 -.320E+02 0.924E-13 0.171E-12 -.426E-12 -.350E+02 0.564E+02 0.320E+02 -.222E-02 0.394E-02 -.265E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62812 10.51623 5.03281 0.005554 -0.005289 -0.005739 8.18722 7.91263 4.29988 -0.000562 -0.005850 0.004435 4.28093 9.09163 3.55162 0.000614 -0.000264 -0.004059 19.19277 12.80550 7.15587 0.289008 0.120358 0.027681 16.39721 11.68565 7.26051 -0.268110 -0.116111 0.088433 17.68008 15.54229 7.15524 0.002847 -0.013139 -0.000629 8.24673 9.77632 4.40585 -0.004277 0.008273 0.002012 5.22802 10.68565 3.81741 0.006338 -0.002899 0.007067 10.98980 10.76029 5.54474 -0.055585 0.064140 -0.035010 13.61384 9.43804 5.52241 0.193796 0.297356 -0.029873 11.41602 8.41963 7.41977 -0.011900 -0.129978 -0.032920 18.03737 11.53403 6.45356 0.248847 0.085416 0.030413 19.10907 14.53357 6.48456 0.016469 0.053256 -0.033227 18.90145 8.46777 6.38569 0.055401 -0.016784 -0.015966 16.95995 6.43763 5.32928 -0.079615 0.109201 0.003165 16.79969 7.36057 8.24993 0.084291 -0.015027 0.150198 8.62354 10.43791 2.93846 -0.002698 -0.012993 -0.012465 9.44486 10.18400 5.46913 -0.045126 0.006001 0.006811 5.96280 11.20437 2.40375 0.001833 0.009089 0.000672 4.16694 11.90693 4.22159 -0.002711 0.003492 0.006976 17.90941 11.69198 4.80511 -0.022518 0.054096 0.162815 18.58591 10.02676 6.80099 0.100969 -0.048673 -0.004821 18.97872 14.31673 4.82695 0.018879 -0.001997 0.005103 20.53560 15.36150 6.71932 0.022526 0.029887 -0.009854 12.01878 9.49758 6.17607 -0.204598 -0.095366 -0.001553 10.54575 9.17360 8.69581 -0.023671 0.001816 0.043872 14.15556 11.08680 5.52416 0.018343 0.115667 -0.059510 17.54225 7.42866 6.65785 -0.019790 -0.045211 -0.063226 17.86060 7.73574 9.55481 0.032426 0.003728 -0.005316 18.00495 5.18660 4.76627 -0.010333 -0.012098 -0.007698 6.27989 9.94372 5.90968 -0.002909 0.001348 0.001354 6.86365 11.53286 5.39513 0.002116 0.000885 -0.003140 7.85818 10.84044 2.47689 -0.000952 -0.000123 -0.003322 8.03244 7.45298 5.28736 -0.004081 -0.006851 0.005649 9.13862 7.53177 3.89864 0.001150 -0.003862 -0.000850 7.38392 7.57075 3.62959 -0.002762 0.002189 -0.001999 3.48558 9.21554 2.80062 -0.000809 0.002700 -0.000182 3.81482 8.73668 4.48447 -0.000357 0.005771 -0.003145 4.95309 8.29551 3.19727 -0.004759 -0.004029 -0.000056 5.40703 11.66452 1.75517 -0.005657 0.003089 -0.001346 3.31534 11.66093 4.61284 -0.003361 -0.010820 0.004028 11.48023 11.15987 4.19896 -0.026008 -0.014872 -0.025587 10.95665 11.93620 6.46148 0.007917 0.002798 0.013511 14.38597 8.44096 6.33862 -0.029697 0.095265 -0.087191 13.72969 9.10943 4.09057 -0.105666 -0.321670 -0.324847 10.47783 7.43579 6.80833 -0.018660 -0.022638 0.022540 12.60536 7.73390 7.99956 -0.003159 0.007725 0.003970 9.59926 9.50370 8.52887 -0.051628 0.015995 -0.002224 11.02629 9.78163 9.35309 0.013023 0.035718 0.046407 14.96817 11.35404 4.96213 -0.198588 -0.155558 -0.291871 14.31352 11.52441 6.43061 -0.504306 0.021632 -0.045590 19.05319 12.82991 8.25034 0.024230 -0.011858 -0.022981 20.20807 12.42813 6.97080 0.257302 0.071054 0.020097 18.29040 12.53374 4.46903 -0.069377 -0.054074 0.023225 16.31729 11.45890 8.32413 0.352459 0.228097 0.370795 15.84426 10.87136 6.79427 -0.092115 -0.193535 -0.027304 15.87845 12.62958 7.02793 0.105249 -0.026614 0.115768 17.65676 16.55108 6.71444 0.007304 -0.007629 -0.001143 17.74110 15.65291 8.24951 0.002332 0.001973 -0.004216 16.71741 15.05994 6.92779 0.003037 0.002341 -0.000394 19.21845 15.06567 4.25816 -0.004614 -0.008819 -0.001758 20.54606 16.06182 7.38882 0.002001 0.015560 0.003769 19.24844 8.37119 4.93373 -0.005131 -0.004899 0.009856 20.07836 8.06560 7.20729 0.009799 -0.008356 0.005111 15.70352 5.80451 5.82254 0.009863 -0.012430 0.002346 16.71048 7.30050 4.13788 0.008884 -0.019525 0.019438 15.68993 8.34929 8.35664 -0.005182 0.011935 0.024100 16.28579 5.97203 8.43127 -0.003975 -0.001490 -0.015955 18.05568 8.70823 9.78390 -0.017242 -0.050572 -0.017030 18.67139 7.15380 9.75669 -0.039243 0.025888 -0.012328 18.74418 5.41125 4.10594 0.028398 0.000255 -0.030919 18.29167 4.43437 5.38675 0.018531 -0.052090 0.015626 ----------------------------------------------------------------------------------- total drift: 0.050294 -0.034583 0.027403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9880304312 eV energy without entropy= -383.0386996957 energy(sigma->0) = -383.00492019 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.505 0.013 2.192 5 0.677 1.531 0.018 2.226 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.682 0.996 0.242 1.921 11 0.680 0.986 0.239 1.904 12 0.668 0.979 0.348 1.994 13 0.672 0.960 0.319 1.951 14 0.674 0.967 0.276 1.916 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.981 0.005 4.219 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.205 0.006 3.185 26 0.963 2.239 0.014 3.216 27 0.976 2.220 0.015 3.211 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.235 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.14 55.85 3.06 92.05 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 732.921 User time (sec): 656.874 System time (sec): 76.047 Elapsed time (sec): 734.737 Maximum memory used (kb): 1304984. Average memory used (kb): N/A Minor page faults: 390462 Major page faults: 0 Voluntary context switches: 13153