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 01:12:13 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.558 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.518 0.518- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.68 20 0.433 0.609 0.327- 41 0.98 8 1.66 21 0.539 0.619 0.381- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.475 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76 29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72 30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.342 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.487 0.392- 3 1.10 38 0.441 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.315- 20 0.98 42 0.228 0.567 0.639- 9 1.49 43 0.201 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.575 0.516 0.522- 5 1.10 57 0.602 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.820 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.02 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358103100 0.546654820 0.414065030 0.353729420 0.434841360 0.559432260 0.450999170 0.477318330 0.395021990 0.632703490 0.645992220 0.348965530 0.600656610 0.551534650 0.501260110 0.645222230 0.751512000 0.502654600 0.334770040 0.520053960 0.524756140 0.419745430 0.557506020 0.409650860 0.229398260 0.522785490 0.558995170 0.187274610 0.436424080 0.700631880 0.210292360 0.377013570 0.518111060 0.589595990 0.583501910 0.386380740 0.627065570 0.734464110 0.385474450 0.583997440 0.458652480 0.246299250 0.552907130 0.324219480 0.312813670 0.651070740 0.355173500 0.314558090 0.347952190 0.576830200 0.600737070 0.279835410 0.518364990 0.517722430 0.432750350 0.592346130 0.508560390 0.432901460 0.608867230 0.326627190 0.539294730 0.618994820 0.380796030 0.590388940 0.518958500 0.319278300 0.572233790 0.749307510 0.373908670 0.654871020 0.783785180 0.315618250 0.209731900 0.444719590 0.593163920 0.204225310 0.398296250 0.407716230 0.136856570 0.475492500 0.720727260 0.596520940 0.380533220 0.289224580 0.692140040 0.401335610 0.263456810 0.528921090 0.281063740 0.225889140 0.348104490 0.510916350 0.361730120 0.342498720 0.595008350 0.397031150 0.377832640 0.595206430 0.591168050 0.345029470 0.396247090 0.510126160 0.338022150 0.421005190 0.623119490 0.390057740 0.433592860 0.569415830 0.487106010 0.486811230 0.391908860 0.441431210 0.452980240 0.332040100 0.444872050 0.441724580 0.449506040 0.463445320 0.607154010 0.514823850 0.464852890 0.611893420 0.315235680 0.227708730 0.567008610 0.639247640 0.200536330 0.550945750 0.487329290 0.180583650 0.363325720 0.714898650 0.218832400 0.465606080 0.766657010 0.253588830 0.340471020 0.523927980 0.172711130 0.332357420 0.544705710 0.231218610 0.412854190 0.371611930 0.176215140 0.421600630 0.385495130 0.136076300 0.525086320 0.735798040 0.108816050 0.461696400 0.687249140 0.666113180 0.627625360 0.367702260 0.631952980 0.646772960 0.275297160 0.541476520 0.668055400 0.375951880 0.632771820 0.524955420 0.503989000 0.574551420 0.516001550 0.521580330 0.601555870 0.592071160 0.550832220 0.639961710 0.804287850 0.520817240 0.680813660 0.740111210 0.512010270 0.626233270 0.720955770 0.550388620 0.561793640 0.795159630 0.371038710 0.672743820 0.819511270 0.340680140 0.536333510 0.456659710 0.217579840 0.613203360 0.474665120 0.168748080 0.572834270 0.273444530 0.374004390 0.516098100 0.362108330 0.356095510 0.660333560 0.361261870 0.412100880 0.654849250 0.283727060 0.286468720 0.705351110 0.442192160 0.293763000 0.695081390 0.404321870 0.196061420 0.506801810 0.304348250 0.184942810 0.546372890 0.245664420 0.191976170 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) 0.35810310 0.54665482 0.41406503 0.35372942 0.43484136 0.55943226 0.45099917 0.47731833 0.39502199 0.63270349 0.64599222 0.34896553 0.60065661 0.55153465 0.50126011 0.64522223 0.75151200 0.50265460 0.33477004 0.52005396 0.52475614 0.41974543 0.55750602 0.40965086 0.22939826 0.52278549 0.55899517 0.18727461 0.43642408 0.70063188 0.21029236 0.37701357 0.51811106 0.58959599 0.58350191 0.38638074 0.62706557 0.73446411 0.38547445 0.58399744 0.45865248 0.24629925 0.55290713 0.32421948 0.31281367 0.65107074 0.35517350 0.31455809 0.34795219 0.57683020 0.60073707 0.27983541 0.51836499 0.51772243 0.43275035 0.59234613 0.50856039 0.43290146 0.60886723 0.32662719 0.53929473 0.61899482 0.38079603 0.59038894 0.51895850 0.31927830 0.57223379 0.74930751 0.37390867 0.65487102 0.78378518 0.31561825 0.20973190 0.44471959 0.59316392 0.20422531 0.39829625 0.40771623 0.13685657 0.47549250 0.72072726 0.59652094 0.38053322 0.28922458 0.69214004 0.40133561 0.26345681 0.52892109 0.28106374 0.22588914 0.34810449 0.51091635 0.36173012 0.34249872 0.59500835 0.39703115 0.37783264 0.59520643 0.59116805 0.34502947 0.39624709 0.51012616 0.33802215 0.42100519 0.62311949 0.39005774 0.43359286 0.56941583 0.48710601 0.48681123 0.39190886 0.44143121 0.45298024 0.33204010 0.44487205 0.44172458 0.44950604 0.46344532 0.60715401 0.51482385 0.46485289 0.61189342 0.31523568 0.22770873 0.56700861 0.63924764 0.20053633 0.55094575 0.48732929 0.18058365 0.36332572 0.71489865 0.21883240 0.46560608 0.76665701 0.25358883 0.34047102 0.52392798 0.17271113 0.33235742 0.54470571 0.23121861 0.41285419 0.37161193 0.17621514 0.42160063 0.38549513 0.13607630 0.52508632 0.73579804 0.10881605 0.46169640 0.68724914 0.66611318 0.62762536 0.36770226 0.63195298 0.64677296 0.27529716 0.54147652 0.66805540 0.37595188 0.63277182 0.52495542 0.50398900 0.57455142 0.51600155 0.52158033 0.60155587 0.59207116 0.55083222 0.63996171 0.80428785 0.52081724 0.68081366 0.74011121 0.51201027 0.62623327 0.72095577 0.55038862 0.56179364 0.79515963 0.37103871 0.67274382 0.81951127 0.34068014 0.53633351 0.45665971 0.21757984 0.61320336 0.47466512 0.16874808 0.57283427 0.27344453 0.37400439 0.51609810 0.36210833 0.35609551 0.66033356 0.36126187 0.41210088 0.65484925 0.28372706 0.28646872 0.70535111 0.44219216 0.29376300 0.69508139 0.40432187 0.19606142 0.50680181 0.30434825 0.18494281 0.54637289 0.24566442 0.19197617 position of ions in cartesian coordinates (Angst): 10.74309300 10.93309640 6.21097545 10.61188260 8.69682720 8.39148390 13.52997510 9.54636660 5.92532985 18.98110470 12.91984440 5.23448295 18.01969830 11.03069300 7.51890165 19.35666690 15.03024000 7.53981900 10.04310120 10.40107920 7.87134210 12.59236290 11.15012040 6.14476290 6.88194780 10.45570980 8.38492755 5.61823830 8.72848160 10.50947820 6.30877080 7.54027140 7.77166590 17.68787970 11.67003820 5.79571110 18.81196710 14.68928220 5.78211675 17.51992320 9.17304960 3.69448875 16.58721390 6.48438960 4.69220505 19.53212220 7.10347000 4.71837135 10.43856570 11.53660400 9.01105605 8.39506230 10.36729980 7.76583645 12.98251050 11.84692260 7.62840585 12.98704380 12.17734460 4.89940785 16.17884190 12.37989640 5.71194045 17.71166820 10.37917000 4.78917450 17.16701370 14.98615020 5.60863005 19.64613060 15.67570360 4.73427375 6.29195700 8.89439180 8.89745880 6.12675930 7.96592500 6.11574345 4.10569710 9.50985000 10.81090890 17.89562820 7.61066440 4.33836870 20.76420120 8.02671220 3.95185215 15.86763270 5.62127480 3.38833710 10.44313470 10.21832700 5.42595180 10.27496160 11.90016700 5.95546725 11.33497920 11.90412860 8.86752075 10.35088410 7.92494180 7.65189240 10.14066450 8.42010380 9.34679235 11.70173220 8.67185720 8.54123745 14.61318030 9.73622460 5.87863290 13.24293630 9.05960480 4.98060150 13.34616150 8.83449160 6.74259060 13.90335960 12.14308020 7.72235775 13.94558670 12.23786840 4.72853520 6.83126190 11.34017220 9.58871460 6.01608990 11.01891500 7.30993935 5.41750950 7.26651440 10.72347975 6.56497200 9.31212160 11.49985515 7.60766490 6.80942040 7.85891970 5.18133390 6.64714840 8.17058565 6.93655830 8.25708380 5.57417895 5.28645420 8.43201260 5.78242695 4.08228900 10.50172640 11.03697060 3.26448150 9.23392800 10.30873710 19.98339540 12.55250720 5.51553390 18.95858940 12.93545920 4.12945740 16.24429560 13.36110800 5.63927820 18.98315460 10.49910840 7.55983500 17.23654260 10.32003100 7.82370495 18.04667610 11.84142320 8.26248330 19.19885130 16.08575700 7.81225860 20.42440980 14.80222420 7.68015405 18.78699810 14.41911540 8.25582930 16.85380920 15.90319260 5.56558065 20.18231460 16.39022540 5.11020210 16.09000530 9.13319420 3.26369760 18.39610080 9.49330240 2.53122120 17.18502810 5.46889060 5.61006585 15.48294300 7.24216660 5.34143265 19.81000680 7.22523740 6.18151320 19.64547750 5.67454120 4.29703080 21.16053330 8.84384320 4.40644500 20.85244170 8.08643740 2.94092130 15.20405430 6.08696500 2.77414215 16.39118670 4.91328840 2.87964255 -------------------------------------------------------------------------------------------------------- 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 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2398 Maximum index for augmentation-charges 4248 (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 : 322 total energy-change (2. order) : 0.1509533E+04 (-0.4351551E+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 = 15401.14077889 -Hartree energ DENC = -20919.49253112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79242052 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00105126 eigenvalues EBANDS = -1041.75648002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.53308921 eV energy without entropy = 1509.53414046 energy(sigma->0) = 1509.53343962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256576E+04 (-0.1178807E+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 = 15401.14077889 -Hartree energ DENC = -20919.49253112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79242052 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04052130 eigenvalues EBANDS = -2298.37413036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.95701142 eV energy without entropy = 252.91649012 energy(sigma->0) = 252.94350432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6081442E+03 (-0.6043071E+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 = 15401.14077889 -Hartree energ DENC = -20919.49253112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79242052 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01929440 eigenvalues EBANDS = -2906.49706432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.18714944 eV energy without entropy = -355.20644384 energy(sigma->0) = -355.19358091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7808820E+02 (-0.7776349E+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 = 15401.14077889 -Hartree energ DENC = -20919.49253112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79242052 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03364905 eigenvalues EBANDS = -2984.59961605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27534652 eV energy without entropy = -433.30899557 energy(sigma->0) = -433.28656287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840052E+01 (-0.1837025E+01) number of electron 183.9999995 magnetization augmentation part 8.2899056 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42587E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -20919.49253112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79242052 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03410475 eigenvalues EBANDS = -2986.44012330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11539807 eV energy without entropy = -435.14950282 energy(sigma->0) = -435.12676632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4591678E+02 (-0.1491635E+02) number of electron 183.9999996 magnetization augmentation part 6.4045315 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21345.91273907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12245774 PAW double counting = 10127.82501693 -9982.33436784 entropy T*S EENTRO = 0.04338414 eigenvalues EBANDS = -2534.32485823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19862185 eV energy without entropy = -389.24200598 energy(sigma->0) = -389.21308323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3455578E+01 (-0.1255841E+01) number of electron 183.9999997 magnetization augmentation part 6.1092416 magnetization Broyden mixing: rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21486.07089715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32915806 PAW double counting = 15047.78499709 -14903.02532180 entropy T*S EENTRO = 0.04942620 eigenvalues EBANDS = -2398.19289032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74304343 eV energy without entropy = -385.79246963 energy(sigma->0) = -385.75951883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1409496E+01 (-0.2535469E+00) number of electron 183.9999996 magnetization augmentation part 6.2047861 magnetization Broyden mixing: rms(total) = 0.42542E+00 rms(broyden)= 0.42538E+00 rms(prec ) = 0.44382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 2.2936 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21556.54801921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28392770 PAW double counting = 17252.71902537 -17108.17837000 entropy T*S EENTRO = 0.01955026 eigenvalues EBANDS = -2330.01214627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33354766 eV energy without entropy = -384.35309792 energy(sigma->0) = -384.34006442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5696219E+00 (-0.6404100E-01) number of electron 183.9999996 magnetization augmentation part 6.1752966 magnetization Broyden mixing: rms(total) = 0.96037E-01 rms(broyden)= 0.95939E-01 rms(prec ) = 0.11545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.2732 1.0344 1.0344 1.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21639.56245509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55717798 PAW double counting = 18956.63074726 -18812.39943482 entropy T*S EENTRO = 0.03346283 eigenvalues EBANDS = -2250.40590845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76392580 eV energy without entropy = -383.79738863 energy(sigma->0) = -383.77508007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.4301802E-01 (-0.2558349E-01) number of electron 183.9999997 magnetization augmentation part 6.1649252 magnetization Broyden mixing: rms(total) = 0.10821E+00 rms(broyden)= 0.10790E+00 rms(prec ) = 0.12370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 2.2788 1.2929 1.0129 1.0129 0.4120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21660.67759520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07029041 PAW double counting = 18994.72926328 -18850.44576307 entropy T*S EENTRO = 0.03814679 eigenvalues EBANDS = -2229.81773447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72090778 eV energy without entropy = -383.75905456 energy(sigma->0) = -383.73362337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2158483E-01 (-0.1529714E-01) number of electron 183.9999996 magnetization augmentation part 6.1625973 magnetization Broyden mixing: rms(total) = 0.65128E-01 rms(broyden)= 0.64749E-01 rms(prec ) = 0.80705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 2.1638 1.7399 1.0953 1.0953 0.8301 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21665.72369053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17092232 PAW double counting = 19002.69185035 -18858.39074148 entropy T*S EENTRO = 0.04119173 eigenvalues EBANDS = -2224.87133983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69932295 eV energy without entropy = -383.74051469 energy(sigma->0) = -383.71305353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2406169E-01 (-0.2100080E-02) number of electron 183.9999997 magnetization augmentation part 6.1638815 magnetization Broyden mixing: rms(total) = 0.44193E-01 rms(broyden)= 0.44107E-01 rms(prec ) = 0.58151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 2.1113 2.1113 1.1993 1.1993 1.0162 0.5644 0.3355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21682.50620405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44699506 PAW double counting = 18989.37034444 -18845.00484357 entropy T*S EENTRO = 0.03920032 eigenvalues EBANDS = -2208.40323796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67526127 eV energy without entropy = -383.71446159 energy(sigma->0) = -383.68832804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9002952E-02 (-0.4723435E-02) number of electron 183.9999996 magnetization augmentation part 6.1638374 magnetization Broyden mixing: rms(total) = 0.39399E-01 rms(broyden)= 0.39279E-01 rms(prec ) = 0.50389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 2.5910 2.5910 1.0851 1.0851 0.9208 0.9208 0.4556 0.3240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21696.92663223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70423662 PAW double counting = 18992.59955499 -18848.20108562 entropy T*S EENTRO = 0.04188277 eigenvalues EBANDS = -2194.26669933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66625832 eV energy without entropy = -383.70814109 energy(sigma->0) = -383.68021924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5647047E-02 (-0.2989540E-02) number of electron 183.9999997 magnetization augmentation part 6.1610450 magnetization Broyden mixing: rms(total) = 0.30672E-01 rms(broyden)= 0.30505E-01 rms(prec ) = 0.38904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 2.7421 2.7421 1.1494 1.1494 1.0820 1.0820 0.8326 0.3835 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21710.72731423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91480308 PAW double counting = 18971.54334888 -18827.11676442 entropy T*S EENTRO = 0.04073237 eigenvalues EBANDS = -2180.69790144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66061127 eV energy without entropy = -383.70134364 energy(sigma->0) = -383.67418873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7582096E-02 (-0.1312471E-02) number of electron 183.9999996 magnetization augmentation part 6.1574242 magnetization Broyden mixing: rms(total) = 0.18404E-01 rms(broyden)= 0.18297E-01 rms(prec ) = 0.24390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 3.2107 2.5234 1.1316 1.1316 1.1501 1.1501 1.0846 0.8875 0.3775 0.3131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21721.72773054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04443728 PAW double counting = 18952.98130882 -18808.54797704 entropy T*S EENTRO = 0.04255242 eigenvalues EBANDS = -2169.84326878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66819336 eV energy without entropy = -383.71074578 energy(sigma->0) = -383.68237750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7786576E-02 (-0.5600320E-03) number of electron 183.9999997 magnetization augmentation part 6.1571685 magnetization Broyden mixing: rms(total) = 0.15713E-01 rms(broyden)= 0.15657E-01 rms(prec ) = 0.20202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 3.6774 2.5086 1.6440 1.3503 1.0174 1.0174 0.9924 0.8979 0.7388 0.3709 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21728.54209301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10420794 PAW double counting = 18942.88767412 -18798.44742629 entropy T*S EENTRO = 0.04185723 eigenvalues EBANDS = -2163.10268442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67597994 eV energy without entropy = -383.71783717 energy(sigma->0) = -383.68993235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9965269E-02 (-0.2650097E-03) number of electron 183.9999996 magnetization augmentation part 6.1579929 magnetization Broyden mixing: rms(total) = 0.94538E-02 rms(broyden)= 0.93956E-02 rms(prec ) = 0.12328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 4.8760 2.4195 2.4195 0.9852 0.9852 1.1250 1.1250 1.0133 1.0133 0.6673 0.3706 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21735.60591656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14622530 PAW double counting = 18929.19429206 -18784.74995422 entropy T*S EENTRO = 0.04340020 eigenvalues EBANDS = -2156.09647647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68594521 eV energy without entropy = -383.72934541 energy(sigma->0) = -383.70041194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.9192496E-02 (-0.2302335E-03) number of electron 183.9999996 magnetization augmentation part 6.1575162 magnetization Broyden mixing: rms(total) = 0.73700E-02 rms(broyden)= 0.73634E-02 rms(prec ) = 0.89231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 5.5268 2.5040 2.5040 1.2335 1.2335 1.1534 1.0023 1.0023 0.8401 0.8040 0.8040 0.3709 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21741.64581885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18661154 PAW double counting = 18926.60952137 -18782.16435358 entropy T*S EENTRO = 0.04450681 eigenvalues EBANDS = -2150.10808948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69513771 eV energy without entropy = -383.73964451 energy(sigma->0) = -383.70997331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7836399E-02 (-0.9716855E-04) number of electron 183.9999996 magnetization augmentation part 6.1575670 magnetization Broyden mixing: rms(total) = 0.55222E-02 rms(broyden)= 0.55166E-02 rms(prec ) = 0.65584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 5.9754 2.7080 2.5527 1.4129 1.4129 1.1366 1.0298 1.0298 0.8618 0.8618 0.7215 0.7215 0.3708 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21743.46727283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17911637 PAW double counting = 18929.10258731 -18784.65656683 entropy T*S EENTRO = 0.04507329 eigenvalues EBANDS = -2148.28839591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70297411 eV energy without entropy = -383.74804740 energy(sigma->0) = -383.71799854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5751613E-02 (-0.3780758E-04) number of electron 183.9999996 magnetization augmentation part 6.1573431 magnetization Broyden mixing: rms(total) = 0.36189E-02 rms(broyden)= 0.35941E-02 rms(prec ) = 0.42852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5646 6.8268 3.0322 2.3325 1.8485 1.2584 1.2584 0.8482 0.8482 1.0004 1.0004 0.9089 0.9089 0.7151 0.3708 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21744.53671476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17374723 PAW double counting = 18935.37047372 -18790.92455775 entropy T*S EENTRO = 0.04558782 eigenvalues EBANDS = -2147.21974647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70872572 eV energy without entropy = -383.75431354 energy(sigma->0) = -383.72392166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2947829E-02 (-0.1469680E-04) number of electron 183.9999996 magnetization augmentation part 6.1573048 magnetization Broyden mixing: rms(total) = 0.25673E-02 rms(broyden)= 0.25647E-02 rms(prec ) = 0.31281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 6.9137 3.1003 2.3030 1.9048 1.2925 1.2925 1.0893 1.0893 0.8796 0.8796 0.9432 0.9432 0.6918 0.6918 0.3123 0.3708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.06857662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16743898 PAW double counting = 18935.54625224 -18791.09929191 entropy T*S EENTRO = 0.04638251 eigenvalues EBANDS = -2146.68636324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71167355 eV energy without entropy = -383.75805606 energy(sigma->0) = -383.72713439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1844291E-02 (-0.1028891E-04) number of electron 183.9999996 magnetization augmentation part 6.1573510 magnetization Broyden mixing: rms(total) = 0.20973E-02 rms(broyden)= 0.20935E-02 rms(prec ) = 0.26710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 6.9388 3.1252 2.3030 1.8229 1.3347 1.3347 1.0915 1.0915 0.8923 0.8923 0.9288 0.9288 0.7070 0.3123 0.3708 0.5678 0.5678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.18839958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16344871 PAW double counting = 18936.09271005 -18791.64547510 entropy T*S EENTRO = 0.04726222 eigenvalues EBANDS = -2146.56554863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71351784 eV energy without entropy = -383.76078006 energy(sigma->0) = -383.72927191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5702695E-03 (-0.5309222E-05) number of electron 183.9999996 magnetization augmentation part 6.1572461 magnetization Broyden mixing: rms(total) = 0.21652E-02 rms(broyden)= 0.21638E-02 rms(prec ) = 0.27556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 6.9539 3.1556 2.3006 1.8762 1.3256 1.3256 1.0521 1.0521 0.8957 0.8957 0.9487 0.9487 0.7093 0.6949 0.6949 0.3123 0.3708 0.5191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.24439543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16266572 PAW double counting = 18936.23106278 -18791.78393128 entropy T*S EENTRO = 0.04778852 eigenvalues EBANDS = -2146.50976292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71408811 eV energy without entropy = -383.76187663 energy(sigma->0) = -383.73001762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.1171075E-03 (-0.8800085E-06) number of electron 183.9999996 magnetization augmentation part 6.1572390 magnetization Broyden mixing: rms(total) = 0.22555E-02 rms(broyden)= 0.22554E-02 rms(prec ) = 0.27965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 6.9591 3.1673 2.3066 1.1923 1.8807 1.3417 1.3417 1.1354 1.1354 0.8745 0.8745 0.8921 0.8921 0.8274 0.8274 0.7222 0.3708 0.3123 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.24094103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16298159 PAW double counting = 18936.42024035 -18791.97324452 entropy T*S EENTRO = 0.04753150 eigenvalues EBANDS = -2146.51302338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71397100 eV energy without entropy = -383.76150250 energy(sigma->0) = -383.72981483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1279498E-03 (-0.7479854E-06) number of electron 183.9999996 magnetization augmentation part 6.1572258 magnetization Broyden mixing: rms(total) = 0.22679E-02 rms(broyden)= 0.22675E-02 rms(prec ) = 0.27619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 7.5194 4.9450 3.8116 2.3730 2.3730 1.5680 1.5680 0.8503 0.8503 0.9194 0.9194 1.0461 1.0461 1.0333 0.9405 0.3123 0.3708 0.6402 0.6402 0.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.23853174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16267193 PAW double counting = 18936.41384313 -18791.96688268 entropy T*S EENTRO = 0.04722444 eigenvalues EBANDS = -2146.51490852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71409895 eV energy without entropy = -383.76132339 energy(sigma->0) = -383.72984043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1319892E-02 (-0.4337868E-04) number of electron 183.9999996 magnetization augmentation part 6.1572501 magnetization Broyden mixing: rms(total) = 0.27779E-02 rms(broyden)= 0.27585E-02 rms(prec ) = 0.29348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6725 7.5399 5.4276 3.8338 2.3593 2.3593 1.5355 1.5355 0.8509 0.8509 1.0301 1.0301 1.0559 0.9028 0.9028 0.8820 0.7235 0.6227 0.6227 0.3123 0.3708 0.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.27046971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15814035 PAW double counting = 18936.56450879 -18792.11754810 entropy T*S EENTRO = 0.04451986 eigenvalues EBANDS = -2146.47705452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71541884 eV energy without entropy = -383.75993870 energy(sigma->0) = -383.73025880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1045084E-04 (-0.2674857E-04) number of electron 183.9999996 magnetization augmentation part 6.1572633 magnetization Broyden mixing: rms(total) = 0.23423E-02 rms(broyden)= 0.23405E-02 rms(prec ) = 0.25509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 7.5389 5.5176 3.8279 2.3614 2.3614 1.5359 1.5359 1.0435 1.0298 1.0298 0.8507 0.8507 0.9101 0.9101 0.8727 0.7283 0.6243 0.6243 0.3123 0.3708 0.3825 0.0434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.26239853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15820422 PAW double counting = 18936.68488519 -18792.23796857 entropy T*S EENTRO = 0.04421536 eigenvalues EBANDS = -2146.48485145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71542929 eV energy without entropy = -383.75964466 energy(sigma->0) = -383.73016775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.2936584E-05 (-0.7873919E-06) number of electron 183.9999996 magnetization augmentation part 6.1572633 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.14077889 -Hartree energ DENC = -21745.26177881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15821040 PAW double counting = 18936.68180977 -18792.23489312 entropy T*S EENTRO = 0.04420118 eigenvalues EBANDS = -2146.48546615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71543223 eV energy without entropy = -383.75963341 energy(sigma->0) = -383.73016596 -------------------------------------------------------------------------------------------------------- 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 -57.2840 2 -57.2927 3 -57.4183 4 -57.9365 5 -57.8450 6 -58.2611 7 -92.9382 8 -92.9968 9 -93.1661 10 -92.9722 11 -92.9446 12 -93.5438 13 -93.8276 14 -93.3832 15 -93.0141 16 -93.1223 17 -79.2338 18 -79.7388 19 -79.9380 20 -79.5724 21 -79.9887 22 -80.1028 23 -80.7720 24 -80.5182 25 -72.1220 26 -72.3351 27 -72.4895 28 -72.1537 29 -72.6163 30 -72.3822 31 -41.3847 32 -41.3017 33 -43.3246 34 -41.1114 35 -41.0740 36 -41.1330 37 -41.2438 38 -41.2217 39 -41.2229 40 -44.2563 41 -43.7912 42 -39.9334 43 -39.8464 44 -39.9941 45 -39.9808 46 -39.9073 47 -39.9613 48 -43.0399 49 -43.0586 50 -43.1671 51 -43.1826 52 -42.0314 53 -41.9548 54 -43.8782 55 -41.6388 56 -41.6058 57 -41.6809 58 -42.0787 59 -42.0486 60 -42.0248 61 -45.0851 62 -44.9395 63 -40.1437 64 -40.1062 65 -40.0894 66 -40.0628 67 -40.0593 68 -40.0571 69 -43.3614 70 -43.3245 71 -43.1068 72 -43.1217 E-fermi : -5.3405 XC(G=0): -1.0874 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2985 2.00000 2 -24.7752 2.00000 3 -24.5099 2.00000 4 -24.4371 2.00000 5 -24.0110 2.00000 6 -23.9903 2.00000 7 -23.8344 2.00000 8 -23.4673 2.00000 9 -20.7921 2.00000 10 -20.6560 2.00000 11 -20.5345 2.00000 12 -20.4782 2.00000 13 -19.7957 2.00000 14 -19.6830 2.00000 15 -17.5468 2.00000 16 -17.0742 2.00000 17 -16.8446 2.00000 18 -16.6697 2.00000 19 -16.3618 2.00000 20 -16.0416 2.00000 21 -14.0965 2.00000 22 -13.7024 2.00000 23 -13.5452 2.00000 24 -12.9920 2.00000 25 -12.9069 2.00000 26 -12.8458 2.00000 27 -12.7899 2.00000 28 -12.5598 2.00000 29 -12.2518 2.00000 30 -12.0017 2.00000 31 -11.8074 2.00000 32 -11.7630 2.00000 33 -11.6096 2.00000 34 -11.5273 2.00000 35 -11.5044 2.00000 36 -11.4565 2.00000 37 -10.8697 2.00000 38 -10.4999 2.00000 39 -10.4925 2.00000 40 -10.3092 2.00000 41 -10.1049 2.00000 42 -9.9810 2.00000 43 -9.8505 2.00000 44 -9.8001 2.00000 45 -9.7389 2.00000 46 -9.7111 2.00000 47 -9.6544 2.00000 48 -9.6087 2.00000 49 -9.4535 2.00000 50 -9.4369 2.00000 51 -9.3849 2.00000 52 -9.2700 2.00000 53 -9.1779 2.00000 54 -9.0879 2.00000 55 -9.0532 2.00000 56 -8.9714 2.00000 57 -8.8466 2.00000 58 -8.7840 2.00000 59 -8.7567 2.00000 60 -8.5837 2.00000 61 -8.5565 2.00000 62 -8.4712 2.00000 63 -8.3509 2.00000 64 -8.2672 2.00000 65 -8.2441 2.00000 66 -8.1599 2.00000 67 -8.0933 2.00000 68 -7.9058 2.00000 69 -7.8233 2.00000 70 -7.6863 2.00000 71 -7.5795 2.00000 72 -7.5133 2.00000 73 -7.4877 2.00000 74 -7.4168 2.00000 75 -7.4100 2.00000 76 -7.2667 2.00000 77 -7.1377 2.00000 78 -7.1314 2.00000 79 -6.9921 2.00000 80 -6.9843 2.00000 81 -6.8033 2.00000 82 -6.6274 2.00000 83 -6.5335 2.00000 84 -6.3838 2.00000 85 -6.3038 2.00000 86 -6.2379 2.00000 87 -6.2068 2.00000 88 -5.7833 2.00753 89 -5.7484 2.01403 90 -5.5432 2.05297 91 -5.5236 2.02806 92 -5.4743 1.89739 93 -1.0267 -0.00000 94 -0.5731 -0.00000 95 -0.4453 -0.00000 96 -0.3584 -0.00000 97 -0.3246 -0.00000 98 -0.1968 -0.00000 99 -0.1123 -0.00000 100 0.0928 0.00000 101 0.1336 0.00000 102 0.1731 0.00000 103 0.2302 0.00000 104 0.2629 0.00000 105 0.3233 0.00000 106 0.3587 0.00000 107 0.4064 0.00000 108 0.4546 0.00000 109 0.4931 0.00000 110 0.5139 0.00000 111 0.5440 0.00000 112 0.5792 0.00000 113 0.5936 0.00000 114 0.6067 0.00000 115 0.6654 0.00000 116 0.6975 0.00000 117 0.7062 0.00000 118 0.7390 0.00000 119 0.7906 0.00000 120 0.8494 0.00000 121 0.8582 0.00000 122 0.8716 0.00000 123 0.9254 0.00000 124 0.9487 0.00000 125 0.9662 0.00000 126 0.9847 0.00000 127 0.9911 0.00000 128 1.0325 0.00000 129 1.0604 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 10.162 13.512 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.512 17.966 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002 -0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003 -0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.405 -0.002 -0.003 8.416 0.004 -0.002 -18.602 -0.008 0.004 0.009 0.012 0.004 8.407 0.003 -0.008 -18.586 -0.006 0.005 0.006 -0.002 0.003 8.405 0.004 -0.006 -18.581 total augmentation occupancy for first ion, spin component: 1 7.258 -3.075 0.059 -0.174 -0.107 0.008 -0.027 -0.017 -3.075 1.328 -0.043 0.140 0.081 -0.004 0.015 0.009 0.059 -0.043 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.174 0.140 -0.001 1.597 -0.006 0.005 0.129 0.003 -0.107 0.081 0.000 -0.006 1.596 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4852.87558 5105.18300 5443.06975 2071.91118 918.68846 -2144.03788 Hartree 6621.54368 7176.22485 7947.83452 1797.83693 748.24369 -1964.06529 E(xc) -723.03742 -723.73788 -724.91512 0.69367 0.41131 -0.19664 Local -13408.76354-14258.32298-15427.18755 -3842.79610 -1639.93737 4112.85070 n-local -64.83171 -63.08121 -66.73506 0.62830 0.55111 0.60319 augment 8.16974 9.82530 13.58455 -1.45216 -1.08150 -0.18408 Kinetic 2689.43056 2729.85373 2789.89457 -26.89261 -26.64623 -4.86136 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8503625 -11.2924417 -11.6916036 -0.0707986 0.2294809 0.1086187 in kB -2.1095980 -2.0102771 -2.0813358 -0.0126035 0.0408521 0.0193363 external PRESSURE = -2.0670703 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 ----------------------------------------------------------------------------------------------- 0.108E+03 -.273E+02 0.113E+03 -.106E+03 0.267E+02 -.110E+03 -.144E+01 0.670E+00 -.306E+01 -.266E-02 -.198E-02 -.261E-02 -.722E+01 0.156E+03 -.725E+02 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0.448E-03 -.745E+02 -.492E+02 -.252E+02 0.774E+02 0.550E+02 0.285E+02 -.289E+01 -.576E+01 -.327E+01 0.752E-03 0.563E-02 0.290E-02 -.469E+02 0.520E+01 0.874E+02 0.475E+02 -.483E+01 -.946E+02 -.683E+00 -.369E+00 0.718E+01 -.149E-02 0.885E-03 -.702E-02 0.578E+02 -.431E+01 0.625E+02 -.626E+02 0.756E+01 -.668E+02 0.478E+01 -.324E+01 0.429E+01 0.207E-02 -.196E-02 0.228E-02 -.323E+02 0.785E+02 0.511E+02 0.360E+02 -.836E+02 -.547E+02 -.364E+01 0.508E+01 0.354E+01 -.438E-02 0.341E-02 0.231E-02 ----------------------------------------------------------------------------------------------- -.104E+03 -.623E+02 0.587E+01 -.128E-12 -.142E-13 0.185E-12 0.104E+03 0.625E+02 -.586E+01 -.178E+00 -.354E-01 0.169E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74309 10.93310 6.21098 0.007186 0.003820 -0.015235 10.61188 8.69683 8.39148 -0.006240 0.001460 0.002144 13.52998 9.54637 5.92533 0.004634 -0.010191 -0.001065 18.98110 12.91984 5.23448 0.007169 -0.003387 -0.003621 18.01970 11.03069 7.51890 -0.000842 0.003878 0.001791 19.35667 15.03024 7.53982 -0.000838 -0.003110 -0.003192 10.04310 10.40108 7.87134 0.037711 0.019380 0.012520 12.59236 11.15012 6.14476 0.022877 -0.000655 0.005469 6.88195 10.45571 8.38493 0.023163 0.023126 -0.016240 5.61824 8.72848 10.50948 0.012653 -0.005411 0.005089 6.30877 7.54027 7.77167 0.007908 -0.007932 -0.007576 17.68788 11.67004 5.79571 -0.020524 -0.006559 -0.004360 18.81197 14.68928 5.78212 -0.013782 -0.000304 0.004881 17.51992 9.17305 3.69449 0.008856 -0.018621 -0.004104 16.58721 6.48439 4.69221 -0.001219 -0.011301 -0.036533 19.53212 7.10347 4.71837 -0.006529 0.006341 0.003178 10.43857 11.53660 9.01106 -0.006809 -0.005657 -0.009931 8.39506 10.36730 7.76584 -0.056860 0.010963 0.001505 12.98251 11.84692 7.62841 -0.004454 -0.012044 0.005749 12.98704 12.17734 4.89941 0.003838 0.003710 0.008366 16.17884 12.37990 5.71194 -0.000862 -0.009220 -0.006820 17.71167 10.37917 4.78917 0.000059 0.005462 0.004029 17.16701 14.98615 5.60863 -0.002480 -0.001903 0.004594 19.64613 15.67570 4.73427 -0.005614 0.002083 -0.004232 6.29196 8.89439 8.89746 -0.001854 -0.006189 -0.002303 6.12676 7.96593 6.11574 0.002761 -0.002023 -0.002735 4.10570 9.50985 10.81091 0.001761 0.009791 -0.002611 17.89563 7.61066 4.33837 -0.009704 0.002258 0.008811 20.76420 8.02671 3.95185 0.010474 0.004261 -0.013571 15.86763 5.62127 3.38834 0.001435 0.006441 0.028002 10.44313 10.21833 5.42595 0.003695 -0.002322 0.001659 10.27496 11.90017 5.95547 0.003074 -0.003440 -0.001113 11.33498 11.90413 8.86752 0.004004 -0.003759 0.000453 10.35088 7.92494 7.65189 -0.004453 -0.004478 -0.007411 10.14066 8.42010 9.34679 -0.007430 -0.003550 0.006188 11.70173 8.67186 8.54124 0.001215 0.001850 0.000884 14.61318 9.73622 5.87863 0.002532 -0.006256 0.006992 13.24294 9.05960 4.98060 0.004840 -0.005942 0.003677 13.34616 8.83449 6.74259 -0.002646 -0.003066 0.007813 13.90336 12.14308 7.72236 0.004875 0.001573 0.004005 13.94559 12.23787 4.72854 0.015739 0.010373 0.010537 6.83126 11.34017 9.58871 0.001445 0.001937 -0.001822 6.01609 11.01891 7.30994 -0.001549 -0.000950 -0.000747 5.41751 7.26651 10.72348 0.004137 0.007189 -0.002943 6.56497 9.31212 11.49986 0.003169 0.001048 -0.004216 7.60766 6.80942 7.85892 -0.004405 0.003351 -0.000534 5.18133 6.64715 8.17059 -0.001304 0.006734 -0.000348 6.93656 8.25708 5.57418 0.000217 -0.001133 -0.000114 5.28645 8.43201 5.78243 0.002325 0.002721 -0.000716 4.08229 10.50173 11.03697 0.002456 -0.000595 -0.001747 3.26448 9.23393 10.30874 0.003576 0.002091 0.004137 19.98340 12.55251 5.51553 -0.010716 -0.000397 -0.001650 18.95859 12.93546 4.12946 -0.006664 0.000259 0.006700 16.24430 13.36111 5.63928 -0.015431 -0.009730 -0.002205 18.98315 10.49911 7.55983 -0.009172 0.004094 0.005819 17.23654 10.32003 7.82370 -0.008178 0.002155 0.002114 18.04668 11.84142 8.26248 -0.006973 0.005456 0.002304 19.19885 16.08576 7.81226 -0.000813 0.000694 0.001805 20.42441 14.80222 7.68015 0.000256 -0.002456 0.002048 18.78700 14.41912 8.25583 -0.001866 -0.002280 0.001052 16.85381 15.90319 5.56558 0.001204 -0.000644 0.000789 20.18231 16.39023 5.11020 0.000105 0.000607 -0.001252 16.09001 9.13319 3.26370 -0.000201 -0.000110 0.000008 18.39610 9.49330 2.53122 -0.005143 0.004498 0.000216 17.18503 5.46889 5.61007 0.001641 0.002574 -0.000818 15.48294 7.24217 5.34143 0.005861 -0.006541 0.001569 19.81001 7.22524 6.18151 0.001038 0.001527 -0.002724 19.64548 5.67454 4.29703 0.006193 0.006209 0.001124 21.16053 8.84384 4.40644 0.000448 -0.004619 -0.005950 20.85244 8.08644 2.94092 -0.003680 0.002476 0.016409 15.20405 6.08696 2.77414 -0.009390 0.005399 -0.005689 16.39119 4.91329 2.87964 0.012097 -0.011012 -0.008303 ----------------------------------------------------------------------------------- total drift: 0.003659 0.081561 0.015883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7154322314 eV energy without entropy= -383.7596334138 energy(sigma->0) = -383.73016596 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.958 0.333 1.957 8 0.673 0.961 0.317 1.950 9 0.673 0.965 0.275 1.913 10 0.679 0.981 0.236 1.896 11 0.679 0.981 0.236 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.278 1.915 15 0.678 0.982 0.237 1.897 16 0.679 0.979 0.239 1.897 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.945 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.961 2.240 0.014 3.216 27 0.964 2.231 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.959 2.244 0.014 3.217 30 0.963 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 290.299 User time (sec): 285.317 System time (sec): 4.982 Elapsed time (sec): 290.534 Maximum memory used (kb): 2883420. Average memory used (kb): N/A Minor page faults: 221241 Major page faults: 0 Voluntary context switches: 4810