vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:59:01 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.639 0.493- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.557 0.581 0.504- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.443 0.474 0.349- 44 1.48 45 1.50 27 1.73 25 1.74 11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.612 0.575 0.449- 22 1.64 21 1.65 5 1.86 4 1.87 13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.75 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.277 0.521 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.97 8 1.68 20 0.129 0.597 0.267- 41 0.97 8 1.67 21 0.605 0.584 0.340- 54 0.98 12 1.65 22 0.632 0.500 0.471- 14 1.64 12 1.64 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.695 0.768 0.463- 62 0.97 13 1.67 25 0.390 0.476 0.395- 10 1.74 9 1.75 11 1.75 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73 27 0.461 0.557 0.348- 51 1.01 50 1.02 10 1.73 28 0.595 0.370 0.460- 14 1.74 15 1.75 16 1.77 29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.610 0.258 0.334- 72 1.01 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.374 0.337- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.292- 20 0.97 42 0.372 0.560 0.264- 9 1.48 43 0.355 0.599 0.415- 9 1.50 44 0.469 0.426 0.404- 10 1.48 45 0.446 0.452 0.254- 10 1.50 46 0.339 0.373 0.438- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.311- 27 1.02 51 0.463 0.580 0.408- 27 1.01 52 0.647 0.641 0.566- 4 1.10 53 0.686 0.622 0.481- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.557 0.574 0.577- 5 1.10 56 0.538 0.539 0.475- 5 1.10 57 0.540 0.628 0.488- 5 1.10 58 0.599 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.299- 23 0.97 62 0.695 0.802 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.533 0.289 0.404- 15 1.50 66 0.567 0.364 0.292- 15 1.49 67 0.533 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.634 0.269 0.289- 30 1.02 72 0.619 0.219 0.374- 30 1.01 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) 0.211065110 0.527654250 0.318590590 0.262737990 0.396897480 0.271161830 0.132687910 0.456436990 0.220663700 0.651812960 0.639385680 0.493332970 0.556860740 0.580509500 0.504216530 0.599416790 0.775567340 0.492382680 0.264790260 0.490091660 0.277130970 0.164310230 0.535930730 0.238171340 0.355831330 0.540161640 0.353468590 0.443392720 0.474108820 0.349290310 0.370442090 0.422541860 0.477633930 0.612146260 0.575248580 0.448916970 0.647537640 0.725658080 0.447903440 0.640675850 0.421866530 0.442675210 0.575280510 0.321061980 0.371353360 0.570135250 0.365779040 0.566864660 0.276834390 0.520764100 0.177684860 0.304391540 0.511931050 0.347782390 0.188470980 0.562485620 0.143691170 0.128863180 0.596684840 0.266945340 0.604998900 0.583789110 0.340205110 0.631796170 0.500236500 0.470503610 0.643937000 0.713831090 0.337565650 0.694643540 0.768364680 0.463146370 0.389920060 0.476467440 0.394517880 0.341265830 0.460076500 0.563557250 0.461041490 0.556519520 0.347875450 0.594776900 0.370233880 0.459891220 0.605346160 0.385083880 0.653695520 0.609887980 0.258026210 0.333645600 0.199465910 0.499406400 0.377278820 0.219215370 0.578440620 0.342394410 0.251903470 0.543401560 0.148202280 0.257344390 0.373515520 0.336669630 0.294398870 0.377570970 0.244347010 0.235999450 0.380219670 0.226033930 0.106239660 0.463063400 0.170621580 0.117018630 0.439243720 0.282901000 0.154727410 0.416160310 0.197247000 0.169815710 0.585535980 0.101017630 0.100569970 0.583452060 0.292138060 0.372379370 0.560408190 0.264262980 0.354993440 0.598776800 0.415400820 0.469373330 0.425933450 0.403566090 0.445614690 0.452302180 0.253652080 0.339087770 0.372915970 0.438094680 0.410193460 0.388458190 0.516856410 0.309607730 0.476564310 0.552116990 0.356880800 0.491122050 0.607237590 0.488843200 0.567182600 0.311440380 0.463341780 0.579627480 0.407931000 0.646753980 0.640513960 0.566246270 0.686296010 0.622244950 0.481466700 0.618725460 0.623954990 0.314834180 0.557330240 0.574479940 0.576953800 0.537616910 0.539263150 0.475033010 0.539970830 0.628069080 0.488035160 0.598599620 0.826050010 0.463294090 0.601625770 0.781238630 0.565282650 0.567158670 0.751761910 0.477824550 0.650859090 0.751498030 0.299026450 0.694882480 0.802437550 0.509537530 0.651836410 0.416845120 0.345673720 0.679656650 0.400874990 0.497548390 0.533361720 0.288945630 0.404181400 0.566961220 0.363730240 0.291610770 0.532626770 0.414445740 0.574008770 0.553497290 0.296154090 0.578024400 0.611740090 0.433841840 0.667924450 0.632517170 0.356166370 0.667030750 0.634362010 0.268639770 0.288750750 0.618987210 0.219450890 0.373645500 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) 0.21106511 0.52765425 0.31859059 0.26273799 0.39689748 0.27116183 0.13268791 0.45643699 0.22066370 0.65181296 0.63938568 0.49333297 0.55686074 0.58050950 0.50421653 0.59941679 0.77556734 0.49238268 0.26479026 0.49009166 0.27713097 0.16431023 0.53593073 0.23817134 0.35583133 0.54016164 0.35346859 0.44339272 0.47410882 0.34929031 0.37044209 0.42254186 0.47763393 0.61214626 0.57524858 0.44891697 0.64753764 0.72565808 0.44790344 0.64067585 0.42186653 0.44267521 0.57528051 0.32106198 0.37135336 0.57013525 0.36577904 0.56686466 0.27683439 0.52076410 0.17768486 0.30439154 0.51193105 0.34778239 0.18847098 0.56248562 0.14369117 0.12886318 0.59668484 0.26694534 0.60499890 0.58378911 0.34020511 0.63179617 0.50023650 0.47050361 0.64393700 0.71383109 0.33756565 0.69464354 0.76836468 0.46314637 0.38992006 0.47646744 0.39451788 0.34126583 0.46007650 0.56355725 0.46104149 0.55651952 0.34787545 0.59477690 0.37023388 0.45989122 0.60534616 0.38508388 0.65369552 0.60988798 0.25802621 0.33364560 0.19946591 0.49940640 0.37727882 0.21921537 0.57844062 0.34239441 0.25190347 0.54340156 0.14820228 0.25734439 0.37351552 0.33666963 0.29439887 0.37757097 0.24434701 0.23599945 0.38021967 0.22603393 0.10623966 0.46306340 0.17062158 0.11701863 0.43924372 0.28290100 0.15472741 0.41616031 0.19724700 0.16981571 0.58553598 0.10101763 0.10056997 0.58345206 0.29213806 0.37237937 0.56040819 0.26426298 0.35499344 0.59877680 0.41540082 0.46937333 0.42593345 0.40356609 0.44561469 0.45230218 0.25365208 0.33908777 0.37291597 0.43809468 0.41019346 0.38845819 0.51685641 0.30960773 0.47656431 0.55211699 0.35688080 0.49112205 0.60723759 0.48884320 0.56718260 0.31144038 0.46334178 0.57962748 0.40793100 0.64675398 0.64051396 0.56624627 0.68629601 0.62224495 0.48146670 0.61872546 0.62395499 0.31483418 0.55733024 0.57447994 0.57695380 0.53761691 0.53926315 0.47503301 0.53997083 0.62806908 0.48803516 0.59859962 0.82605001 0.46329409 0.60162577 0.78123863 0.56528265 0.56715867 0.75176191 0.47782455 0.65085909 0.75149803 0.29902645 0.69488248 0.80243755 0.50953753 0.65183641 0.41684512 0.34567372 0.67965665 0.40087499 0.49754839 0.53336172 0.28894563 0.40418140 0.56696122 0.36373024 0.29161077 0.53262677 0.41444574 0.57400877 0.55349729 0.29615409 0.57802440 0.61174009 0.43384184 0.66792445 0.63251717 0.35616637 0.66703075 0.63436201 0.26863977 0.28875075 0.61898721 0.21945089 0.37364550 position of ions in cartesian coordinates (Angst): 6.33195330 10.55308500 4.77885885 7.88213970 7.93794960 4.06742745 3.98063730 9.12873980 3.30995550 19.55438880 12.78771360 7.39999455 16.70582220 11.61019000 7.56324795 17.98250370 15.51134680 7.38574020 7.94370780 9.80183320 4.15696455 4.92930690 10.71861460 3.57257010 10.67493990 10.80323280 5.30202885 13.30178160 9.48217640 5.23935465 11.11326270 8.45083720 7.16450895 18.36438780 11.50497160 6.73375455 19.42612920 14.51316160 6.71855160 19.22027550 8.43733060 6.64012815 17.25841530 6.42123960 5.57030040 17.10405750 7.31558080 8.50296990 8.30503170 10.41528200 2.66527290 9.13174620 10.23862100 5.21673585 5.65412940 11.24971240 2.15536755 3.86589540 11.93369680 4.00418010 18.14996700 11.67578220 5.10307665 18.95388510 10.00473000 7.05755415 19.31811000 14.27662180 5.06348475 20.83930620 15.36729360 6.94719555 11.69760180 9.52934880 5.91776820 10.23797490 9.20153000 8.45335875 13.83124470 11.13039040 5.21813175 17.84330700 7.40467760 6.89836830 18.16038480 7.70167760 9.80543280 18.29663940 5.16052420 5.00468400 5.98397730 9.98812800 5.65918230 6.57646110 11.56881240 5.13591615 7.55710410 10.86803120 2.22303420 7.72033170 7.47031040 5.05004445 8.83196610 7.55141940 3.66520515 7.07998350 7.60439340 3.39050895 3.18718980 9.26126800 2.55932370 3.51055890 8.78487440 4.24351500 4.64182230 8.32320620 2.95870500 5.09447130 11.71071960 1.51526445 3.01709910 11.66904120 4.38207090 11.17138110 11.20816380 3.96394470 10.64980320 11.97553600 6.23101230 14.08119990 8.51866900 6.05349135 13.36844070 9.04604360 3.80478120 10.17263310 7.45831940 6.57142020 12.30580380 7.76916380 7.75284615 9.28823190 9.53128620 8.28175485 10.70642400 9.82244100 9.10856385 14.66529600 11.34365200 4.67160570 13.90025340 11.59254960 6.11896500 19.40261940 12.81027920 8.49369405 20.58888030 12.44489900 7.22200050 18.56176380 12.47909980 4.72251270 16.71990720 11.48959880 8.65430700 16.12850730 10.78526300 7.12549515 16.19912490 12.56138160 7.32052740 17.95798860 16.52100020 6.94941135 18.04877310 15.62477260 8.47923975 17.01476010 15.03523820 7.16736825 19.52577270 15.02996060 4.48539675 20.84647440 16.04875100 7.64306295 19.55509230 8.33690240 5.18510580 20.38969950 8.01749980 7.46322585 16.00085160 5.77891260 6.06272100 17.00883660 7.27460480 4.37416155 15.97880310 8.28891480 8.61013155 16.60491870 5.92308180 8.67036600 18.35220270 8.67683680 10.01886675 18.97551510 7.12332740 10.00546125 19.03086030 5.37279540 4.33126125 18.56961630 4.38901780 5.60468250 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2385 Maximum index for augmentation-charges 1419 (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) : 0.1448844E+04 (-0.4421032E+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 = 14383.27759154 -Hartree energ DENC = -19900.32111480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91970558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01543927 eigenvalues EBANDS = -1103.89768600 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.84388777 eV energy without entropy = 1448.82844851 energy(sigma->0) = 1448.83874135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221508E+04 (-0.1144946E+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 = 14383.27759154 -Hartree energ DENC = -19900.32111480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91970558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03246485 eigenvalues EBANDS = -2325.42253971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.33605965 eV energy without entropy = 227.30359480 energy(sigma->0) = 227.32523803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5926499E+03 (-0.5893546E+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 = 14383.27759154 -Hartree energ DENC = -19900.32111480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91970558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03489256 eigenvalues EBANDS = -2918.07490827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.31388120 eV energy without entropy = -365.34877376 energy(sigma->0) = -365.32551205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6815073E+02 (-0.6790712E+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 = 14383.27759154 -Hartree energ DENC = -19900.32111480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91970558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03759833 eigenvalues EBANDS = -2986.22834519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46461235 eV energy without entropy = -433.50221068 energy(sigma->0) = -433.47714513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1519304E+01 (-0.1516741E+01) number of electron 183.9999992 magnetization augmentation part 8.2864476 magnetization Broyden mixing: rms(total) = 0.42669E+01 rms(broyden)= 0.42645E+01 rms(prec ) = 0.44270E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -19900.32111480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91970558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03815642 eigenvalues EBANDS = -2987.74820732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98391639 eV energy without entropy = -435.02207281 energy(sigma->0) = -434.99663520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597078E+02 (-0.1488191E+02) number of electron 183.9999994 magnetization augmentation part 6.3860491 magnetization Broyden mixing: rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01 rms(prec ) = 0.21210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20329.16050795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23952894 PAW double counting = 10136.01524257 -9990.53079909 entropy T*S EENTRO = 0.03744559 eigenvalues EBANDS = -2533.13334015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01313297 eV energy without entropy = -389.05057856 energy(sigma->0) = -389.02561483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469912E+01 (-0.1321312E+01) number of electron 183.9999995 magnetization augmentation part 6.0965356 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20471.55769923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43746885 PAW double counting = 15040.93442141 -14896.16604483 entropy T*S EENTRO = 0.01565450 eigenvalues EBANDS = -2394.72631856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54322072 eV energy without entropy = -385.55887523 energy(sigma->0) = -385.54843889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1482846E+01 (-0.1804399E+00) number of electron 183.9999993 magnetization augmentation part 6.1896246 magnetization Broyden mixing: rms(total) = 0.42467E+00 rms(broyden)= 0.42462E+00 rms(prec ) = 0.44379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 2.2835 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20545.27500506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44718455 PAW double counting = 17275.58708617 -17131.03234216 entropy T*S EENTRO = 0.04285446 eigenvalues EBANDS = -2323.34944968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06037458 eV energy without entropy = -384.10322905 energy(sigma->0) = -384.07465940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5440205E+00 (-0.9779432E-01) number of electron 183.9999994 magnetization augmentation part 6.1639863 magnetization Broyden mixing: rms(total) = 0.10056E+00 rms(broyden)= 0.10044E+00 rms(prec ) = 0.12090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 2.3179 1.0311 1.0311 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20629.35275095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63141744 PAW double counting = 18963.20585403 -18818.95366768 entropy T*S EENTRO = 0.03107860 eigenvalues EBANDS = -2242.59758263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51635407 eV energy without entropy = -383.54743267 energy(sigma->0) = -383.52671361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6032279E-01 (-0.1398122E-01) number of electron 183.9999994 magnetization augmentation part 6.1550984 magnetization Broyden mixing: rms(total) = 0.96950E-01 rms(broyden)= 0.96858E-01 rms(prec ) = 0.11346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 2.3013 1.1455 0.8147 0.7986 0.7986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20648.30216398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14704202 PAW double counting = 19036.71308158 -18892.43297394 entropy T*S EENTRO = 0.04439513 eigenvalues EBANDS = -2224.14470922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45603129 eV energy without entropy = -383.50042641 energy(sigma->0) = -383.47082966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2028045E-01 (-0.1266662E-01) number of electron 183.9999994 magnetization augmentation part 6.1499588 magnetization Broyden mixing: rms(total) = 0.65993E-01 rms(broyden)= 0.65877E-01 rms(prec ) = 0.82622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2020 2.1829 1.6643 1.0837 1.0837 0.7443 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20655.08433146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25671510 PAW double counting = 19033.50591070 -18889.19713476 entropy T*S EENTRO = 0.04409817 eigenvalues EBANDS = -2217.48030570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43575083 eV energy without entropy = -383.47984900 energy(sigma->0) = -383.45045022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2222179E-01 (-0.6637185E-02) number of electron 183.9999993 magnetization augmentation part 6.1505561 magnetization Broyden mixing: rms(total) = 0.83806E-01 rms(broyden)= 0.83671E-01 rms(prec ) = 0.98187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 2.0552 2.0552 1.0760 1.0760 0.6632 0.6632 0.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20673.20126618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54912995 PAW double counting = 19019.97632153 -18875.59828876 entropy T*S EENTRO = 0.04763007 eigenvalues EBANDS = -2199.70635277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41352904 eV energy without entropy = -383.46115910 energy(sigma->0) = -383.42940572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1003183E-01 (-0.2086918E-01) number of electron 183.9999994 magnetization augmentation part 6.1504222 magnetization Broyden mixing: rms(total) = 0.63407E-01 rms(broyden)= 0.63060E-01 rms(prec ) = 0.76566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 2.5599 2.5599 1.1047 1.1047 0.9772 0.5877 0.5877 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20681.07545381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68424924 PAW double counting = 19013.31578066 -18868.92364134 entropy T*S EENTRO = 0.04967945 eigenvalues EBANDS = -2191.97340853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40349720 eV energy without entropy = -383.45317665 energy(sigma->0) = -383.42005702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1734423E-01 (-0.5450004E-02) number of electron 183.9999994 magnetization augmentation part 6.1470765 magnetization Broyden mixing: rms(total) = 0.33965E-01 rms(broyden)= 0.33703E-01 rms(prec ) = 0.42453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 2.6487 2.6487 1.1254 1.1254 0.9921 0.8340 0.5951 0.5951 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20701.79954672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03519673 PAW double counting = 19011.99823085 -18867.56268991 entropy T*S EENTRO = 0.04985744 eigenvalues EBANDS = -2171.62649850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38615297 eV energy without entropy = -383.43601042 energy(sigma->0) = -383.40277212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3874705E-02 (-0.2021182E-02) number of electron 183.9999994 magnetization augmentation part 6.1453057 magnetization Broyden mixing: rms(total) = 0.24229E-01 rms(broyden)= 0.24166E-01 rms(prec ) = 0.31222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 2.9251 2.5749 1.1790 1.1790 1.0262 0.6450 0.6450 0.7263 0.7027 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20711.37620091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15106941 PAW double counting = 19000.10308919 -18855.66216640 entropy T*S EENTRO = 0.05177845 eigenvalues EBANDS = -2162.17689454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39002768 eV energy without entropy = -383.44180613 energy(sigma->0) = -383.40728716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6059741E-02 (-0.8354403E-03) number of electron 183.9999994 magnetization augmentation part 6.1449235 magnetization Broyden mixing: rms(total) = 0.18425E-01 rms(broyden)= 0.18386E-01 rms(prec ) = 0.23126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 3.2381 2.5358 1.2589 1.2589 1.0456 0.7744 0.7744 0.6321 0.6321 0.5456 0.2940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20718.34845901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19911979 PAW double counting = 18979.46387895 -18835.01383254 entropy T*S EENTRO = 0.05007478 eigenvalues EBANDS = -2155.26616652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39608742 eV energy without entropy = -383.44616220 energy(sigma->0) = -383.41277901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4959503E-02 (-0.2391276E-03) number of electron 183.9999994 magnetization augmentation part 6.1450577 magnetization Broyden mixing: rms(total) = 0.14488E-01 rms(broyden)= 0.14477E-01 rms(prec ) = 0.18337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 3.7791 2.5630 1.5000 1.5000 1.0705 1.0705 0.7937 0.6411 0.6411 0.6169 0.6169 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20723.63550351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23975497 PAW double counting = 18969.34085280 -18824.88483919 entropy T*S EENTRO = 0.05011054 eigenvalues EBANDS = -2150.03071967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40104692 eV energy without entropy = -383.45115747 energy(sigma->0) = -383.41775044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1001260E-01 (-0.2401959E-03) number of electron 183.9999994 magnetization augmentation part 6.1446827 magnetization Broyden mixing: rms(total) = 0.11597E-01 rms(broyden)= 0.11590E-01 rms(prec ) = 0.13841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 4.6776 2.5662 2.1819 1.1809 1.0541 1.0541 0.8768 0.8768 0.6527 0.6527 0.6362 0.6362 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20730.96069323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28458329 PAW double counting = 18960.67485094 -18816.21500644 entropy T*S EENTRO = 0.05024564 eigenvalues EBANDS = -2142.76433686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41105952 eV energy without entropy = -383.46130516 energy(sigma->0) = -383.42780807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6844761E-02 (-0.1450864E-03) number of electron 183.9999994 magnetization augmentation part 6.1443704 magnetization Broyden mixing: rms(total) = 0.81286E-02 rms(broyden)= 0.81177E-02 rms(prec ) = 0.98099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 5.0721 2.5002 2.3256 1.1732 1.1732 1.1671 1.0323 1.0323 0.7899 0.6253 0.6253 0.6064 0.6064 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20735.09466793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30881026 PAW double counting = 18959.64039909 -18815.17975964 entropy T*S EENTRO = 0.05016338 eigenvalues EBANDS = -2138.66214657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41790428 eV energy without entropy = -383.46806766 energy(sigma->0) = -383.43462541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7330073E-02 (-0.7533515E-04) number of electron 183.9999994 magnetization augmentation part 6.1445733 magnetization Broyden mixing: rms(total) = 0.75370E-02 rms(broyden)= 0.75092E-02 rms(prec ) = 0.88008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 5.7792 2.7892 2.4892 1.4782 1.4782 1.0691 1.0691 1.0523 0.8832 0.8832 0.6253 0.6253 0.5927 0.5927 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20736.91946996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31027348 PAW double counting = 18964.45475281 -18819.99439564 entropy T*S EENTRO = 0.05077894 eigenvalues EBANDS = -2136.84647111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42523435 eV energy without entropy = -383.47601329 energy(sigma->0) = -383.44216067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7603212E-02 (-0.5331584E-04) number of electron 183.9999994 magnetization augmentation part 6.1441394 magnetization Broyden mixing: rms(total) = 0.38827E-02 rms(broyden)= 0.38756E-02 rms(prec ) = 0.45395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 6.5423 2.9207 2.3936 1.9442 1.1606 1.1606 1.1390 1.1390 1.1029 0.7725 0.7725 0.6244 0.6244 0.5988 0.5988 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20738.93563418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31005762 PAW double counting = 18970.27941504 -18825.81947602 entropy T*S EENTRO = 0.05072440 eigenvalues EBANDS = -2134.83722155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43283756 eV energy without entropy = -383.48356197 energy(sigma->0) = -383.44974570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3078602E-02 (-0.1982134E-04) number of electron 183.9999994 magnetization augmentation part 6.1441750 magnetization Broyden mixing: rms(total) = 0.32016E-02 rms(broyden)= 0.31915E-02 rms(prec ) = 0.36063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 6.8068 3.0992 2.4025 1.6296 1.6296 1.1786 1.1786 0.9899 0.9732 0.9732 0.8393 0.8393 0.6261 0.6261 0.5951 0.5951 0.2944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20739.48961286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30464898 PAW double counting = 18970.35210473 -18825.89067078 entropy T*S EENTRO = 0.05069527 eigenvalues EBANDS = -2134.28237864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43591617 eV energy without entropy = -383.48661143 energy(sigma->0) = -383.45281459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1965276E-02 (-0.1153354E-04) number of electron 183.9999994 magnetization augmentation part 6.1442081 magnetization Broyden mixing: rms(total) = 0.23078E-02 rms(broyden)= 0.22998E-02 rms(prec ) = 0.27269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 7.1215 3.5126 2.3850 1.7576 1.7576 1.2163 1.2163 1.2206 1.0606 1.0606 0.8185 0.8185 0.6253 0.6253 0.7561 0.2944 0.5925 0.5925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20739.70714565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30117401 PAW double counting = 18970.31272355 -18825.85154885 entropy T*S EENTRO = 0.05062674 eigenvalues EBANDS = -2134.06300838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43788144 eV energy without entropy = -383.48850818 energy(sigma->0) = -383.45475702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1746655E-02 (-0.7648767E-05) number of electron 183.9999994 magnetization augmentation part 6.1441523 magnetization Broyden mixing: rms(total) = 0.14234E-02 rms(broyden)= 0.14227E-02 rms(prec ) = 0.16986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5965 7.7841 4.0799 2.4796 2.4796 1.5580 1.5580 1.0250 1.0250 1.0642 1.0642 0.9778 0.8414 0.8414 0.8236 0.6255 0.6255 0.2944 0.5933 0.5933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20739.87866403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29746944 PAW double counting = 18971.24119221 -18826.78027096 entropy T*S EENTRO = 0.05061834 eigenvalues EBANDS = -2133.88927023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43962810 eV energy without entropy = -383.49024644 energy(sigma->0) = -383.45650088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1226938E-02 (-0.6320345E-05) number of electron 183.9999994 magnetization augmentation part 6.1441246 magnetization Broyden mixing: rms(total) = 0.88734E-03 rms(broyden)= 0.88015E-03 rms(prec ) = 0.10224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 7.8076 4.3608 2.4658 2.4658 1.6708 1.6708 1.0268 1.0268 1.1158 1.1158 1.0359 0.8147 0.8147 0.8094 0.8094 0.6254 0.6254 0.2944 0.5938 0.5938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.01243549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29454420 PAW double counting = 18970.69198169 -18826.23058587 entropy T*S EENTRO = 0.05053553 eigenvalues EBANDS = -2133.75419223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44085504 eV energy without entropy = -383.49139057 energy(sigma->0) = -383.45770021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3533639E-03 (-0.1014438E-05) number of electron 183.9999994 magnetization augmentation part 6.1441225 magnetization Broyden mixing: rms(total) = 0.55194E-03 rms(broyden)= 0.55057E-03 rms(prec ) = 0.65430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6327 8.1688 4.5428 2.6653 2.6653 1.9178 1.4242 1.4242 1.3461 1.0925 1.0925 0.9977 0.9977 0.8180 0.8180 0.2944 0.6253 0.6253 0.8913 0.5938 0.5938 0.6927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.03593810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29452603 PAW double counting = 18970.90725552 -18826.44594237 entropy T*S EENTRO = 0.05060770 eigenvalues EBANDS = -2133.73101431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44120840 eV energy without entropy = -383.49181610 energy(sigma->0) = -383.45807763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4091656E-03 (-0.1611083E-05) number of electron 183.9999994 magnetization augmentation part 6.1441128 magnetization Broyden mixing: rms(total) = 0.40556E-03 rms(broyden)= 0.40475E-03 rms(prec ) = 0.45261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6353 8.3078 5.2384 2.7351 2.5083 1.7620 1.6394 1.6394 0.9822 0.9822 1.1019 1.1019 1.0017 1.0017 0.2944 0.8284 0.8284 0.6253 0.6253 0.5938 0.5938 0.8279 0.7561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.09835376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29468987 PAW double counting = 18970.12772954 -18825.66633400 entropy T*S EENTRO = 0.05056329 eigenvalues EBANDS = -2133.66920963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44161756 eV energy without entropy = -383.49218086 energy(sigma->0) = -383.45847200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7342649E-04 (-0.3348353E-06) number of electron 183.9999994 magnetization augmentation part 6.1441065 magnetization Broyden mixing: rms(total) = 0.29698E-03 rms(broyden)= 0.29689E-03 rms(prec ) = 0.33821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6134 8.3124 5.2625 2.6341 2.6341 1.7562 1.5964 1.5964 1.0847 1.0847 1.2432 1.0586 1.0586 0.9746 0.9746 0.8097 0.8097 0.8572 0.2944 0.6252 0.6252 0.5939 0.5939 0.6282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.10419693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29459627 PAW double counting = 18970.47671480 -18826.01540798 entropy T*S EENTRO = 0.05057092 eigenvalues EBANDS = -2133.66326519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44169099 eV energy without entropy = -383.49226191 energy(sigma->0) = -383.45854796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5606473E-04 (-0.2581962E-06) number of electron 183.9999994 magnetization augmentation part 6.1440950 magnetization Broyden mixing: rms(total) = 0.22225E-03 rms(broyden)= 0.22212E-03 rms(prec ) = 0.26248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6477 8.4911 5.6521 3.0035 2.5775 1.8203 1.7013 1.7013 1.3171 1.1138 1.1138 1.0841 1.0841 1.0416 1.0416 0.2944 0.8262 0.8262 0.6253 0.6253 0.8828 0.8828 0.5939 0.5939 0.6516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.10962089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29453898 PAW double counting = 18970.52339497 -18826.06214708 entropy T*S EENTRO = 0.05057210 eigenvalues EBANDS = -2133.65778226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44174706 eV energy without entropy = -383.49231915 energy(sigma->0) = -383.45860442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5838690E-04 (-0.2162082E-06) number of electron 183.9999994 magnetization augmentation part 6.1441101 magnetization Broyden mixing: rms(total) = 0.18925E-03 rms(broyden)= 0.18847E-03 rms(prec ) = 0.21624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6653 8.6233 5.8133 3.2209 2.4339 2.1673 2.1673 1.0934 1.0934 1.3637 1.3637 1.3565 1.0231 1.0231 1.0008 1.0008 1.0035 0.8301 0.8301 0.2944 0.6253 0.6253 0.8356 0.5938 0.5938 0.6556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.11425081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29432219 PAW double counting = 18970.45767671 -18825.99642137 entropy T*S EENTRO = 0.05057966 eigenvalues EBANDS = -2133.65300895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44180544 eV energy without entropy = -383.49238511 energy(sigma->0) = -383.45866533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3727119E-04 (-0.1072467E-06) number of electron 183.9999994 magnetization augmentation part 6.1441047 magnetization Broyden mixing: rms(total) = 0.12808E-03 rms(broyden)= 0.12807E-03 rms(prec ) = 0.14399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7094 8.6866 6.2490 3.7984 2.6786 2.3844 2.0062 1.5199 1.5199 1.2026 1.2026 1.0767 1.0767 1.1638 1.1638 0.2944 0.6253 0.6253 0.8283 0.8283 0.9479 0.9479 0.9758 0.5938 0.5938 0.8021 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.12557711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29446129 PAW double counting = 18970.52659941 -18826.06535327 entropy T*S EENTRO = 0.05057797 eigenvalues EBANDS = -2133.64184813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44184271 eV energy without entropy = -383.49242068 energy(sigma->0) = -383.45870204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2222826E-04 (-0.1045956E-06) number of electron 183.9999994 magnetization augmentation part 6.1441052 magnetization Broyden mixing: rms(total) = 0.51725E-04 rms(broyden)= 0.51297E-04 rms(prec ) = 0.61244E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7411 8.8279 6.6158 4.2797 2.6524 2.4674 1.9345 1.9345 1.2079 1.2079 1.3602 1.3602 1.2538 1.0532 1.0532 0.2944 0.6253 0.6253 0.8283 0.8283 0.9839 0.9839 1.0413 0.5938 0.5938 0.9080 0.8415 0.6522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.13037475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29444612 PAW double counting = 18970.46202447 -18826.00076358 entropy T*S EENTRO = 0.05057625 eigenvalues EBANDS = -2133.63707058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44186494 eV energy without entropy = -383.49244119 energy(sigma->0) = -383.45872369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9436430E-05 (-0.4579237E-07) number of electron 183.9999994 magnetization augmentation part 6.1441052 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14383.27759154 -Hartree energ DENC = -20740.13284974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29441995 PAW double counting = 18970.43180092 -18825.97053978 entropy T*S EENTRO = 0.05057356 eigenvalues EBANDS = -2133.63457642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44187438 eV energy without entropy = -383.49244794 energy(sigma->0) = -383.45873223 -------------------------------------------------------------------------------------------------------- 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 -57.5494 2 -57.4047 3 -57.9581 4 -57.6641 5 -57.5280 6 -58.0418 7 -93.0427 8 -93.4964 9 -93.0177 10 -92.7661 11 -92.7858 12 -93.1500 13 -93.5904 14 -93.1642 15 -92.8457 16 -92.8246 17 -79.3528 18 -79.7155 19 -80.4051 20 -80.2045 21 -79.5781 22 -79.8403 23 -80.4877 24 -80.2807 25 -71.9980 26 -72.2498 27 -72.1766 28 -71.9693 29 -72.1884 30 -72.3665 31 -41.6947 32 -41.5907 33 -43.4089 34 -41.1966 35 -41.1515 36 -41.2563 37 -41.7666 38 -41.8093 39 -41.7317 40 -44.7666 41 -44.6892 42 -39.7160 43 -39.7218 44 -39.7732 45 -39.7181 46 -39.7134 47 -39.7901 48 -42.9076 49 -42.9555 50 -42.8180 51 -42.9280 52 -41.8014 53 -41.7014 54 -43.6241 55 -41.4017 56 -41.3437 57 -41.4013 58 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-5.8719 2.00004 89 -5.4395 2.06606 90 -5.4237 2.05585 91 -5.3768 1.97749 92 -5.3525 1.90056 93 -0.8399 -0.00000 94 -0.7453 -0.00000 95 -0.3915 -0.00000 96 -0.3277 -0.00000 97 -0.2083 -0.00000 98 -0.1198 -0.00000 99 -0.0382 -0.00000 100 -0.0182 -0.00000 101 0.1553 0.00000 102 0.2409 0.00000 103 0.2652 0.00000 104 0.3323 0.00000 105 0.3864 0.00000 106 0.3963 0.00000 107 0.5143 0.00000 108 0.5249 0.00000 109 0.5443 0.00000 110 0.6135 0.00000 111 0.6234 0.00000 112 0.6673 0.00000 113 0.6829 0.00000 114 0.7028 0.00000 115 0.7547 0.00000 116 0.7844 0.00000 117 0.7992 0.00000 118 0.8212 0.00000 119 0.8421 0.00000 120 0.8622 0.00000 121 0.9011 0.00000 122 0.9200 0.00000 123 0.9458 0.00000 124 1.0477 0.00000 125 1.0723 0.00000 126 1.0759 0.00000 127 1.0951 0.00000 128 1.1147 0.00000 129 1.1577 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.281 -3.090 0.101 0.202 -0.036 0.015 0.031 -0.006 -3.090 1.339 -0.076 -0.159 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.592 -0.001 -0.005 0.137 -0.003 0.006 0.202 -0.159 -0.001 1.589 0.002 -0.003 0.131 -0.002 -0.036 0.035 -0.005 0.002 1.605 0.006 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4933.04508 4001.82467 5448.39522 628.09502 -460.05337 1307.07450 Hartree 6919.88870 6125.56259 7694.69031 540.56811 -391.47710 1270.95053 E(xc) -723.91508 -724.22015 -724.04935 0.21386 -0.27936 -0.16585 Local -13842.42936-12116.44817-15112.80344 -1163.46746 831.08938 -2582.41851 n-local -65.56098 -62.02356 -64.18266 -0.30950 0.00312 -1.23580 augment 10.91438 10.15854 10.00908 -0.29333 1.43787 -0.01705 Kinetic 2746.10487 2741.80692 2723.89393 -4.11759 18.63675 6.57864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1896493 -10.5764192 -11.2841686 0.6891149 -0.6427154 0.7664677 in kB -1.6359386 -1.8828110 -2.0088043 0.1226760 -0.1144160 0.1364464 external PRESSURE = -1.8425180 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 ----------------------------------------------------------------------------------------------- 0.978E+02 -.319E+02 -.106E+03 -.966E+02 0.305E+02 0.102E+03 -.111E+01 0.135E+01 0.330E+01 -.174E-03 0.616E-07 0.310E-04 0.572E+02 0.183E+03 0.251E+02 -.568E+02 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-.282E+02 -.578E+02 -.547E+02 0.295E+02 0.648E+02 0.563E+02 -.129E+01 -.690E+01 -.160E+01 -.660E-05 -.138E-03 -.702E-04 -.760E+02 0.570E+02 -.450E+02 0.816E+02 -.610E+02 0.465E+02 -.565E+01 0.408E+01 -.149E+01 -.881E-04 0.557E-04 -.950E-04 -.699E+02 0.122E+02 0.653E+02 0.749E+02 -.107E+02 -.701E+02 -.509E+01 -.147E+01 0.482E+01 -.205E-03 -.236E-04 0.238E-03 -.342E+02 0.844E+02 -.319E+02 0.361E+02 -.901E+02 0.362E+02 -.188E+01 0.556E+01 -.424E+01 -.770E-04 0.280E-03 -.143E-03 ----------------------------------------------------------------------------------------------- 0.348E+02 -.556E+02 -.328E+02 -.355E-13 -.426E-12 0.107E-12 -.348E+02 0.556E+02 0.328E+02 0.244E-02 -.396E-02 -.498E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33195 10.55308 4.77886 0.029437 -0.012791 -0.011975 7.88214 7.93795 4.06743 0.024287 -0.043486 -0.000739 3.98064 9.12874 3.30996 -0.013131 -0.002035 -0.032030 19.55439 12.78771 7.39999 0.021431 0.021606 0.054430 16.70582 11.61019 7.56325 -0.131868 0.148375 -0.138655 17.98250 15.51135 7.38574 0.024450 -0.048643 0.010317 7.94371 9.80183 4.15696 -0.099131 -0.049939 -0.055012 4.92931 10.71861 3.57257 -0.013104 0.134845 -0.023976 10.67494 10.80323 5.30203 0.024864 0.127503 0.021997 13.30178 9.48218 5.23935 -0.111445 0.149713 -0.210807 11.11326 8.45084 7.16451 -0.035899 -0.110175 0.176778 18.36439 11.50497 6.73375 -0.051028 0.046764 0.059309 19.42613 14.51316 6.71855 0.032702 0.030918 -0.027171 19.22028 8.43733 6.64013 -0.022210 -0.040156 -0.035317 17.25842 6.42124 5.57030 -0.117303 -0.031145 -0.014742 17.10406 7.31558 8.50297 0.102861 0.067517 -0.072077 8.30503 10.41528 2.66527 0.038890 0.041436 0.003680 9.13175 10.23862 5.21674 -0.119540 -0.044144 0.018420 5.65413 11.24971 2.15537 0.047329 -0.095375 0.169077 3.86590 11.93370 4.00418 0.175487 -0.026153 -0.102062 18.14997 11.67578 5.10308 0.050202 -0.004765 -0.085010 18.95389 10.00473 7.05755 0.074836 -0.108970 0.009667 19.31811 14.27662 5.06348 -0.005937 0.059774 -0.054303 20.83931 15.36729 6.94720 0.003303 0.220703 0.182681 11.69760 9.52935 5.91777 0.098709 -0.008153 -0.099577 10.23797 9.20153 8.45336 -0.093764 0.022388 -0.092990 13.83124 11.13039 5.21813 0.192187 -0.134265 -0.063952 17.84331 7.40468 6.89837 0.035934 0.082060 0.136169 18.16038 7.70168 9.80543 0.045288 -0.090078 -0.015594 18.29664 5.16052 5.00468 0.041625 0.101449 -0.114347 5.98398 9.98813 5.65918 -0.010938 -0.017120 0.036871 6.57646 11.56881 5.13592 -0.010047 0.020533 -0.001430 7.55710 10.86803 2.22303 -0.013180 -0.021752 0.001631 7.72033 7.47031 5.05004 0.000251 0.018270 0.008699 8.83197 7.55142 3.66521 -0.016999 0.009878 0.011033 7.07998 7.60439 3.39051 0.006648 0.003949 0.009024 3.18719 9.26127 2.55932 -0.022910 -0.012409 -0.015160 3.51056 8.78487 4.24352 -0.020038 -0.014349 0.029083 4.64182 8.32321 2.95870 0.015919 -0.006023 -0.007699 5.09447 11.71072 1.51526 -0.090896 0.076093 -0.102282 3.01710 11.66904 4.38207 -0.147634 -0.034848 0.060965 11.17138 11.20816 3.96394 -0.025106 0.011702 -0.078076 10.64980 11.97554 6.23101 0.006175 -0.053498 -0.027472 14.08120 8.51867 6.05349 0.144327 -0.166644 0.140335 13.36844 9.04604 3.80478 -0.070868 -0.007319 0.097925 10.17263 7.45832 6.57142 -0.015062 -0.014154 0.006290 12.30580 7.76916 7.75285 -0.050589 0.047386 -0.041307 9.28823 9.53129 8.28175 0.059875 -0.050667 -0.000100 10.70642 9.82244 9.10856 0.060905 0.005320 0.015737 14.66530 11.34365 4.67161 0.008517 0.076290 -0.089058 13.90025 11.59255 6.11896 0.034731 0.144961 0.203438 19.40262 12.81028 8.49369 0.099303 0.044956 -0.003136 20.58888 12.44490 7.22200 -0.016296 0.014694 0.010373 18.56176 12.47910 4.72251 -0.018538 0.014785 0.032457 16.71991 11.48960 8.65431 0.061253 -0.038389 0.017464 16.12851 10.78526 7.12550 -0.279885 -0.028283 0.083861 16.19912 12.56138 7.32053 0.015411 -0.134923 0.040384 17.95799 16.52100 6.94941 0.017197 0.020568 -0.032655 18.04877 15.62477 8.47924 0.011240 -0.006356 0.015435 17.01476 15.03524 7.16737 0.026966 -0.032184 -0.020592 19.52577 15.02996 4.48540 -0.015884 -0.060569 0.059884 20.84647 16.04875 7.64306 0.003745 -0.154788 -0.169757 19.55509 8.33690 5.18511 0.018966 -0.007476 0.018401 20.38970 8.01750 7.46323 0.003884 -0.046279 -0.005293 16.00085 5.77891 6.06272 0.061265 0.043711 -0.010100 17.00884 7.27460 4.37416 0.014985 0.008084 0.014331 15.97880 8.28891 8.61013 -0.018559 0.007751 -0.019568 16.60492 5.92308 8.67037 0.001355 -0.049793 0.008464 18.35220 8.67684 10.01887 0.012867 0.009045 0.015465 18.97552 7.12333 10.00546 -0.066611 0.067349 -0.016695 19.03086 5.37280 4.33126 -0.045415 -0.010191 0.037109 18.56962 4.38902 5.60468 0.020206 -0.082091 0.073532 ----------------------------------------------------------------------------------- total drift: 0.016346 -0.046540 0.012114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4418743786 eV energy without entropy= -383.4924479354 energy(sigma->0) = -383.45873223 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.495 0.013 2.180 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.195 4 0.672 1.496 0.013 2.181 5 0.673 1.510 0.017 2.200 6 0.671 1.503 0.017 2.191 7 0.667 0.962 0.335 1.964 8 0.673 0.958 0.316 1.947 9 0.678 0.965 0.270 1.913 10 0.681 0.988 0.238 1.907 11 0.679 0.981 0.236 1.896 12 0.667 0.970 0.342 1.979 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.274 1.910 15 0.678 0.980 0.236 1.894 16 0.680 0.978 0.234 1.892 17 1.243 2.951 0.010 4.204 18 1.236 2.974 0.005 4.215 19 1.242 2.954 0.010 4.205 20 1.245 2.944 0.011 4.200 21 1.243 2.950 0.010 4.204 22 1.234 2.979 0.005 4.218 23 1.242 2.951 0.010 4.203 24 1.245 2.941 0.010 4.197 25 0.974 2.200 0.006 3.179 26 0.964 2.230 0.014 3.209 27 0.971 2.225 0.015 3.212 28 0.975 2.191 0.006 3.171 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.153 0.001 0.000 0.154 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 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 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 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 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.151 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 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 709.608 User time (sec): 632.135 System time (sec): 77.472 Elapsed time (sec): 712.602 Maximum memory used (kb): 1304948. Average memory used (kb): N/A Minor page faults: 397662 Major page faults: 0 Voluntary context switches: 13122