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 00:19:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.548 0.583 0.487- 56 1.09 55 1.09 57 1.10 12 1.84 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.364- 45 1.47 44 1.50 25 1.72 27 1.74 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.84 4 1.86 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.64 14 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.471 0.554 0.366- 51 1.01 50 1.02 10 1.74 28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 72 1.01 71 1.01 15 1.72 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.456 0.269- 10 1.47 46 0.347 0.372 0.450- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.327- 27 1.02 51 0.476 0.576 0.426- 27 1.01 52 0.638 0.641 0.554- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.546 0.572 0.558- 5 1.09 56 0.529 0.544 0.456- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.566- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.01 72 0.612 0.221 0.363- 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) 0.218205920 0.526325920 0.331134170 0.270218120 0.396170050 0.282288300 0.140012940 0.455082080 0.232411830 0.642192600 0.639605170 0.481407600 0.548223130 0.583174880 0.486767730 0.592028670 0.776630550 0.481433840 0.272165080 0.489360180 0.289389200 0.171544750 0.534817930 0.250109340 0.363667180 0.538465850 0.365313410 0.451391570 0.472738790 0.364325910 0.377876910 0.421510220 0.490187210 0.603319990 0.576002990 0.434462450 0.639631990 0.726141100 0.436721620 0.632701600 0.422988410 0.430115180 0.568086620 0.321336230 0.359685610 0.562607690 0.367594570 0.554160230 0.284752780 0.522342540 0.191528300 0.312186660 0.509710130 0.360236930 0.196056160 0.560712440 0.155905940 0.136214270 0.595828180 0.277121080 0.599728050 0.584054390 0.324304310 0.622200990 0.500971400 0.457854840 0.635246040 0.715363350 0.326155670 0.687161880 0.767572620 0.452349550 0.398160840 0.475501770 0.407215580 0.348825560 0.459188550 0.575288980 0.470744530 0.554483280 0.366333080 0.587486990 0.370928600 0.448283360 0.597964910 0.386268450 0.641170130 0.602913070 0.258804470 0.322122840 0.206641210 0.497680180 0.389597390 0.226102510 0.577126180 0.355294450 0.259246430 0.542523900 0.160745430 0.265061680 0.373142840 0.348089940 0.301929500 0.377079290 0.255560720 0.243440730 0.379030600 0.237621810 0.113494830 0.461274910 0.182344150 0.124468730 0.437330750 0.294603630 0.162420900 0.415270540 0.208791870 0.177532430 0.583734350 0.112634170 0.107812400 0.583535120 0.303170320 0.380001730 0.558498800 0.275584390 0.362526620 0.597290890 0.426368260 0.476864710 0.422302090 0.418426410 0.454994890 0.456316390 0.268943400 0.346555290 0.372273280 0.449507950 0.417477210 0.387168070 0.528961370 0.317298030 0.475671450 0.564247630 0.364833200 0.489552460 0.619112710 0.496837010 0.568380970 0.326802630 0.476475730 0.576315230 0.426185060 0.637813750 0.641024700 0.554449430 0.676152190 0.620848060 0.469073550 0.612446500 0.626276900 0.302223310 0.546267700 0.572253490 0.557935760 0.528688200 0.543787200 0.455614260 0.531658770 0.631184360 0.472569700 0.591254660 0.827051920 0.451996680 0.594063570 0.782155920 0.554378570 0.559942190 0.752507480 0.466222230 0.643312430 0.752780850 0.288255710 0.687562800 0.802578230 0.496940190 0.644313210 0.418061120 0.333261950 0.671970320 0.402788780 0.484844540 0.526163380 0.289744700 0.392521780 0.559720050 0.364544940 0.280181730 0.525637250 0.416985000 0.561348660 0.545573830 0.298071240 0.566499850 0.604574080 0.435030100 0.656687260 0.625159970 0.357122620 0.654874350 0.627469330 0.270055760 0.278130020 0.612400410 0.221276190 0.363420690 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) 0.21820592 0.52632592 0.33113417 0.27021812 0.39617005 0.28228830 0.14001294 0.45508208 0.23241183 0.64219260 0.63960517 0.48140760 0.54822313 0.58317488 0.48676773 0.59202867 0.77663055 0.48143384 0.27216508 0.48936018 0.28938920 0.17154475 0.53481793 0.25010934 0.36366718 0.53846585 0.36531341 0.45139157 0.47273879 0.36432591 0.37787691 0.42151022 0.49018721 0.60331999 0.57600299 0.43446245 0.63963199 0.72614110 0.43672162 0.63270160 0.42298841 0.43011518 0.56808662 0.32133623 0.35968561 0.56260769 0.36759457 0.55416023 0.28475278 0.52234254 0.19152830 0.31218666 0.50971013 0.36023693 0.19605616 0.56071244 0.15590594 0.13621427 0.59582818 0.27712108 0.59972805 0.58405439 0.32430431 0.62220099 0.50097140 0.45785484 0.63524604 0.71536335 0.32615567 0.68716188 0.76757262 0.45234955 0.39816084 0.47550177 0.40721558 0.34882556 0.45918855 0.57528898 0.47074453 0.55448328 0.36633308 0.58748699 0.37092860 0.44828336 0.59796491 0.38626845 0.64117013 0.60291307 0.25880447 0.32212284 0.20664121 0.49768018 0.38959739 0.22610251 0.57712618 0.35529445 0.25924643 0.54252390 0.16074543 0.26506168 0.37314284 0.34808994 0.30192950 0.37707929 0.25556072 0.24344073 0.37903060 0.23762181 0.11349483 0.46127491 0.18234415 0.12446873 0.43733075 0.29460363 0.16242090 0.41527054 0.20879187 0.17753243 0.58373435 0.11263417 0.10781240 0.58353512 0.30317032 0.38000173 0.55849880 0.27558439 0.36252662 0.59729089 0.42636826 0.47686471 0.42230209 0.41842641 0.45499489 0.45631639 0.26894340 0.34655529 0.37227328 0.44950795 0.41747721 0.38716807 0.52896137 0.31729803 0.47567145 0.56424763 0.36483320 0.48955246 0.61911271 0.49683701 0.56838097 0.32680263 0.47647573 0.57631523 0.42618506 0.63781375 0.64102470 0.55444943 0.67615219 0.62084806 0.46907355 0.61244650 0.62627690 0.30222331 0.54626770 0.57225349 0.55793576 0.52868820 0.54378720 0.45561426 0.53165877 0.63118436 0.47256970 0.59125466 0.82705192 0.45199668 0.59406357 0.78215592 0.55437857 0.55994219 0.75250748 0.46622223 0.64331243 0.75278085 0.28825571 0.68756280 0.80257823 0.49694019 0.64431321 0.41806112 0.33326195 0.67197032 0.40278878 0.48484454 0.52616338 0.28974470 0.39252178 0.55972005 0.36454494 0.28018173 0.52563725 0.41698500 0.56134866 0.54557383 0.29807124 0.56649985 0.60457408 0.43503010 0.65668726 0.62515997 0.35712262 0.65487435 0.62746933 0.27005576 0.27813002 0.61240041 0.22127619 0.36342069 position of ions in cartesian coordinates (Angst): 6.54617760 10.52651840 4.96701255 8.10654360 7.92340100 4.23432450 4.20038820 9.10164160 3.48617745 19.26577800 12.79210340 7.22111400 16.44669390 11.66349760 7.30151595 17.76086010 15.53261100 7.22150760 8.16495240 9.78720360 4.34083800 5.14634250 10.69635860 3.75164010 10.91001540 10.76931700 5.47970115 13.54174710 9.45477580 5.46488865 11.33630730 8.43020440 7.35280815 18.09959970 11.52005980 6.51693675 19.18895970 14.52282200 6.55082430 18.98104800 8.45976820 6.45172770 17.04259860 6.42672460 5.39528415 16.87823070 7.35189140 8.31240345 8.54258340 10.44685080 2.87292450 9.36559980 10.19420260 5.40355395 5.88168480 11.21424880 2.33858910 4.08642810 11.91656360 4.15681620 17.99184150 11.68108780 4.86456465 18.66602970 10.01942800 6.86782260 19.05738120 14.30726700 4.89233505 20.61485640 15.35145240 6.78524325 11.94482520 9.51003540 6.10823370 10.46476680 9.18377100 8.62933470 14.12233590 11.08966560 5.49499620 17.62460970 7.41857200 6.72425040 17.93894730 7.72536900 9.61755195 18.08739210 5.17608940 4.83184260 6.19923630 9.95360360 5.84396085 6.78307530 11.54252360 5.32941675 7.77739290 10.85047800 2.41118145 7.95185040 7.46285680 5.22134910 9.05788500 7.54158580 3.83341080 7.30322190 7.58061200 3.56432715 3.40484490 9.22549820 2.73516225 3.73406190 8.74661500 4.41905445 4.87262700 8.30541080 3.13187805 5.32597290 11.67468700 1.68951255 3.23437200 11.67070240 4.54755480 11.40005190 11.16997600 4.13376585 10.87579860 11.94581780 6.39552390 14.30594130 8.44604180 6.27639615 13.64984670 9.12632780 4.03415100 10.39665870 7.44546560 6.74261925 12.52431630 7.74336140 7.93442055 9.51894090 9.51342900 8.46371445 10.94499600 9.79104920 9.28669065 14.90511030 11.36761940 4.90203945 14.29427190 11.52630460 6.39277590 19.13441250 12.82049400 8.31674145 20.28456570 12.41696120 7.03610325 18.37339500 12.52553800 4.53334965 16.38803100 11.44506980 8.36903640 15.86064600 10.87574400 6.83421390 15.94976310 12.62368720 7.08854550 17.73763980 16.54103840 6.77995020 17.82190710 15.64311840 8.31567855 16.79826570 15.05014960 6.99333345 19.29937290 15.05561700 4.32383565 20.62688400 16.05156460 7.45410285 19.32939630 8.36122240 4.99892925 20.15910960 8.05577560 7.27266810 15.78490140 5.79489400 5.88782670 16.79160150 7.29089880 4.20272595 15.76911750 8.33970000 8.42022990 16.36721490 5.96142480 8.49749775 18.13722240 8.70060200 9.85030890 18.75479910 7.14245240 9.82311525 18.82407990 5.40111520 4.17195030 18.37201230 4.42552380 5.45131035 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2389 Maximum index for augmentation-charges 1424 (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) : 0.1452739E+04 (-0.4424730E+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 = 15103.13483047 -Hartree energ DENC = -20616.39463975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52199247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03093252 eigenvalues EBANDS = -1104.34266142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.73854144 eV energy without entropy = 1452.76947396 energy(sigma->0) = 1452.74885228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223663E+04 (-0.1147677E+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 = 15103.13483047 -Hartree energ DENC = -20616.39463975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52199247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05422963 eigenvalues EBANDS = -2328.09080783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.07555717 eV energy without entropy = 229.02132754 energy(sigma->0) = 229.05748063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903152E+03 (-0.5868999E+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 = 15103.13483047 -Hartree energ DENC = -20616.39463975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52199247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03362040 eigenvalues EBANDS = -2918.38536935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.23961359 eV energy without entropy = -361.27323398 energy(sigma->0) = -361.25082038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7175132E+02 (-0.7148918E+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 = 15103.13483047 -Hartree energ DENC = -20616.39463975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52199247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03932072 eigenvalues EBANDS = -2990.14238935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.99093326 eV energy without entropy = -433.03025398 energy(sigma->0) = -433.00404016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1620873E+01 (-0.1618188E+01) number of electron 183.9999979 magnetization augmentation part 8.2828505 magnetization Broyden mixing: rms(total) = 0.42709E+01 rms(broyden)= 0.42684E+01 rms(prec ) = 0.44304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -20616.39463975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52199247 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03969065 eigenvalues EBANDS = -2991.76363191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.61180590 eV energy without entropy = -434.65149654 energy(sigma->0) = -434.62503611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589716E+02 (-0.1475162E+02) number of electron 183.9999977 magnetization augmentation part 6.3891798 magnetization Broyden mixing: rms(total) = 0.20855E+01 rms(broyden)= 0.20848E+01 rms(prec ) = 0.21239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21044.86098963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.75730326 PAW double counting = 10152.96225401 -10007.47964939 entropy T*S EENTRO = 0.05222998 eigenvalues EBANDS = -2537.52233369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.71464939 eV energy without entropy = -388.76687937 energy(sigma->0) = -388.73205938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3475485E+01 (-0.1324374E+01) number of electron 183.9999977 magnetization augmentation part 6.1019651 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21188.54757700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.94105718 PAW double counting = 15096.38998803 -14951.64061723 entropy T*S EENTRO = 0.04032908 eigenvalues EBANDS = -2397.79888065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23916453 eV energy without entropy = -385.27949361 energy(sigma->0) = -385.25260756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1436715E+01 (-0.2375839E+00) number of electron 183.9999976 magnetization augmentation part 6.1945362 magnetization Broyden mixing: rms(total) = 0.43331E+00 rms(broyden)= 0.43325E+00 rms(prec ) = 0.45255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 2.2478 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21262.82732930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.93238879 PAW double counting = 17351.30170430 -17206.77144952 entropy T*S EENTRO = 0.03951981 eigenvalues EBANDS = -2325.85382012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80244998 eV energy without entropy = -383.84196979 energy(sigma->0) = -383.81562325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5595447E+00 (-0.9746023E-01) number of electron 183.9999976 magnetization augmentation part 6.1712758 magnetization Broyden mixing: rms(total) = 0.11280E+00 rms(broyden)= 0.11270E+00 rms(prec ) = 0.13202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.2929 1.1411 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21344.92193200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97776188 PAW double counting = 19013.79370050 -18869.56342834 entropy T*S EENTRO = 0.03768967 eigenvalues EBANDS = -2246.94323305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24290526 eV energy without entropy = -383.28059493 energy(sigma->0) = -383.25546848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6418613E-01 (-0.1639346E-01) number of electron 183.9999977 magnetization augmentation part 6.1565071 magnetization Broyden mixing: rms(total) = 0.97544E-01 rms(broyden)= 0.97389E-01 rms(prec ) = 0.11355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 2.3028 1.1802 0.9356 0.8384 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21366.81920050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59425932 PAW double counting = 19118.91583053 -18974.66029346 entropy T*S EENTRO = 0.04405492 eigenvalues EBANDS = -2225.62990601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17871913 eV energy without entropy = -383.22277405 energy(sigma->0) = -383.19340411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1464596E-01 (-0.2072603E-01) number of electron 183.9999976 magnetization augmentation part 6.1570408 magnetization Broyden mixing: rms(total) = 0.70511E-01 rms(broyden)= 0.70358E-01 rms(prec ) = 0.86403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2335 2.2026 1.5920 1.1289 1.1289 0.8803 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21374.68605820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73821379 PAW double counting = 19129.01188815 -18984.72886362 entropy T*S EENTRO = 0.04461806 eigenvalues EBANDS = -2217.92040741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16407317 eV energy without entropy = -383.20869123 energy(sigma->0) = -383.17894586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3427351E-01 (-0.3125740E-02) number of electron 183.9999976 magnetization augmentation part 6.1571747 magnetization Broyden mixing: rms(total) = 0.54532E-01 rms(broyden)= 0.54497E-01 rms(prec ) = 0.68074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 2.2459 2.2459 1.1256 1.1256 0.8178 0.6233 0.6233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21393.18961720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02703123 PAW double counting = 19111.14963720 -18966.79968643 entropy T*S EENTRO = 0.05175265 eigenvalues EBANDS = -2199.74545317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12979966 eV energy without entropy = -383.18155230 energy(sigma->0) = -383.14705054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.9255435E-02 (-0.6291537E-02) number of electron 183.9999976 magnetization augmentation part 6.1558163 magnetization Broyden mixing: rms(total) = 0.60751E-01 rms(broyden)= 0.60601E-01 rms(prec ) = 0.69834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 2.3418 2.3418 1.0764 1.0764 0.8589 0.8589 0.4164 0.4164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21408.93744133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27990522 PAW double counting = 19094.19967891 -18949.81481659 entropy T*S EENTRO = 0.05062691 eigenvalues EBANDS = -2184.27503342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12054422 eV energy without entropy = -383.17117113 energy(sigma->0) = -383.13741986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4354777E-02 (-0.1833975E-02) number of electron 183.9999976 magnetization augmentation part 6.1519969 magnetization Broyden mixing: rms(total) = 0.55082E-01 rms(broyden)= 0.54986E-01 rms(prec ) = 0.64191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.4355 2.4355 1.0677 1.0677 0.9241 0.9241 0.4665 0.4665 0.4157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21414.87961398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38421239 PAW double counting = 19094.47348018 -18950.08265649 entropy T*S EENTRO = 0.05127445 eigenvalues EBANDS = -2178.43942206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11618945 eV energy without entropy = -383.16746389 energy(sigma->0) = -383.13328093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2282338E-02 (-0.2465884E-02) number of electron 183.9999976 magnetization augmentation part 6.1512649 magnetization Broyden mixing: rms(total) = 0.33648E-01 rms(broyden)= 0.33525E-01 rms(prec ) = 0.41462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 2.5367 2.5367 1.0924 1.0924 1.0659 1.0659 0.5164 0.5164 0.4927 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21421.08993103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47199546 PAW double counting = 19091.54651022 -18947.14688102 entropy T*S EENTRO = 0.04899646 eigenvalues EBANDS = -2172.32113328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11390711 eV energy without entropy = -383.16290357 energy(sigma->0) = -383.13023926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.4128216E-02 (-0.1666631E-02) number of electron 183.9999976 magnetization augmentation part 6.1515709 magnetization Broyden mixing: rms(total) = 0.29775E-01 rms(broyden)= 0.29672E-01 rms(prec ) = 0.37059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 3.2325 2.5248 1.1371 1.1371 1.0935 1.0935 0.9562 0.5610 0.5610 0.3359 0.3359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21428.05555636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54826612 PAW double counting = 19079.45650948 -18935.04794010 entropy T*S EENTRO = 0.05178190 eigenvalues EBANDS = -2165.44763243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11803532 eV energy without entropy = -383.16981722 energy(sigma->0) = -383.13529596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4267237E-02 (-0.6082131E-03) number of electron 183.9999976 magnetization augmentation part 6.1496744 magnetization Broyden mixing: rms(total) = 0.19605E-01 rms(broyden)= 0.19550E-01 rms(prec ) = 0.24115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1695 3.3108 2.4854 1.2777 1.2777 1.0270 1.0270 0.9959 0.9042 0.5379 0.5379 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21439.62523492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68229565 PAW double counting = 19066.09807646 -18921.67414142 entropy T*S EENTRO = 0.04944650 eigenvalues EBANDS = -2154.02928090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12230256 eV energy without entropy = -383.17174906 energy(sigma->0) = -383.13878473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8066570E-02 (-0.6361011E-03) number of electron 183.9999976 magnetization augmentation part 6.1498018 magnetization Broyden mixing: rms(total) = 0.16426E-01 rms(broyden)= 0.16338E-01 rms(prec ) = 0.19796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 4.2145 2.4712 1.6616 1.0986 1.0986 1.1213 1.1213 0.8721 0.8721 0.5308 0.5308 0.3256 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21444.45662617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71471196 PAW double counting = 19064.25355668 -18919.83044186 entropy T*S EENTRO = 0.05048966 eigenvalues EBANDS = -2149.23859547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13036913 eV energy without entropy = -383.18085879 energy(sigma->0) = -383.14719902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8946682E-02 (-0.2223506E-03) number of electron 183.9999976 magnetization augmentation part 6.1496041 magnetization Broyden mixing: rms(total) = 0.89130E-02 rms(broyden)= 0.88955E-02 rms(prec ) = 0.10816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 5.0569 2.5545 2.2907 1.0855 1.0855 1.1821 1.0668 1.0668 0.8630 0.8630 0.5272 0.5272 0.3262 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21452.28424810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75731155 PAW double counting = 19049.90026333 -18905.47073435 entropy T*S EENTRO = 0.04992236 eigenvalues EBANDS = -2141.46836667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13931581 eV energy without entropy = -383.18923817 energy(sigma->0) = -383.15595660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9481027E-02 (-0.1498597E-03) number of electron 183.9999976 magnetization augmentation part 6.1493508 magnetization Broyden mixing: rms(total) = 0.79005E-02 rms(broyden)= 0.78986E-02 rms(prec ) = 0.91207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 5.9246 2.7120 2.4691 1.1834 1.1834 1.0381 1.0381 1.0006 1.0006 0.9912 0.7196 0.5297 0.5297 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21456.27041715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76848751 PAW double counting = 19049.58886303 -18905.16026595 entropy T*S EENTRO = 0.05014280 eigenvalues EBANDS = -2137.50214315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14879684 eV energy without entropy = -383.19893964 energy(sigma->0) = -383.16551111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5499244E-02 (-0.5839429E-04) number of electron 183.9999976 magnetization augmentation part 6.1491720 magnetization Broyden mixing: rms(total) = 0.39753E-02 rms(broyden)= 0.39588E-02 rms(prec ) = 0.46805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 6.0815 2.8691 2.4950 1.3993 1.3993 1.0091 1.0091 1.1417 1.0188 1.0188 0.7262 0.7262 0.5287 0.5287 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21457.81072089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76972108 PAW double counting = 19052.20523463 -18907.77688662 entropy T*S EENTRO = 0.05019270 eigenvalues EBANDS = -2135.96837305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15429608 eV energy without entropy = -383.20448878 energy(sigma->0) = -383.17102698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4815875E-02 (-0.2922886E-04) number of electron 183.9999976 magnetization augmentation part 6.1490825 magnetization Broyden mixing: rms(total) = 0.32777E-02 rms(broyden)= 0.32662E-02 rms(prec ) = 0.37952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 6.7373 3.1638 2.4077 1.7610 1.1010 1.1010 1.1660 1.1660 1.1165 1.1165 0.8180 0.8180 0.7691 0.5290 0.5290 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21458.34039323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76256794 PAW double counting = 19056.97876064 -18912.55020821 entropy T*S EENTRO = 0.05010753 eigenvalues EBANDS = -2135.43648271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15911196 eV energy without entropy = -383.20921949 energy(sigma->0) = -383.17581447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2955132E-02 (-0.1532106E-04) number of electron 183.9999976 magnetization augmentation part 6.1490671 magnetization Broyden mixing: rms(total) = 0.32011E-02 rms(broyden)= 0.31964E-02 rms(prec ) = 0.35568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 7.1975 3.3981 2.1990 1.8018 1.8018 1.3475 1.0242 1.0242 1.0820 1.0820 1.0188 1.0188 0.7656 0.7656 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21458.78187580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75643484 PAW double counting = 19058.58907607 -18914.15961873 entropy T*S EENTRO = 0.04996296 eigenvalues EBANDS = -2134.99258251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16206709 eV energy without entropy = -383.21203006 energy(sigma->0) = -383.17872141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2019222E-02 (-0.1244729E-04) number of electron 183.9999976 magnetization augmentation part 6.1491397 magnetization Broyden mixing: rms(total) = 0.95539E-03 rms(broyden)= 0.94187E-03 rms(prec ) = 0.11734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 7.5953 4.2300 2.4315 2.4315 1.4629 1.4629 1.0799 1.0799 1.0220 1.0220 1.0454 1.0454 0.8276 0.7876 0.7876 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21458.95463257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75154442 PAW double counting = 19058.82171200 -18914.39188025 entropy T*S EENTRO = 0.05006464 eigenvalues EBANDS = -2134.81743063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16408631 eV energy without entropy = -383.21415095 energy(sigma->0) = -383.18077453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1118658E-02 (-0.5982910E-05) number of electron 183.9999976 magnetization augmentation part 6.1490406 magnetization Broyden mixing: rms(total) = 0.10077E-02 rms(broyden)= 0.10065E-02 rms(prec ) = 0.11484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 7.8457 4.2644 2.4968 2.4968 1.3383 1.3383 1.2025 1.2025 1.1007 1.1007 1.0014 1.0014 0.9501 0.7793 0.7793 0.7767 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.06914976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75011849 PAW double counting = 19060.03381705 -18915.60421867 entropy T*S EENTRO = 0.05004782 eigenvalues EBANDS = -2134.70235595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16520497 eV energy without entropy = -383.21525279 energy(sigma->0) = -383.18188758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2748125E-03 (-0.7196349E-06) number of electron 183.9999976 magnetization augmentation part 6.1490094 magnetization Broyden mixing: rms(total) = 0.68297E-03 rms(broyden)= 0.68279E-03 rms(prec ) = 0.79039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6360 7.9731 4.8260 2.6043 2.6043 1.8341 1.8341 1.0576 1.0576 1.0615 1.0615 1.1597 1.1597 1.0524 0.8820 0.8820 0.7985 0.7985 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.09888904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74963654 PAW double counting = 19059.43180423 -18915.00211321 entropy T*S EENTRO = 0.05002609 eigenvalues EBANDS = -2134.67248047 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16547978 eV energy without entropy = -383.21550588 energy(sigma->0) = -383.18215515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4738526E-03 (-0.2149602E-05) number of electron 183.9999976 magnetization augmentation part 6.1490240 magnetization Broyden mixing: rms(total) = 0.34872E-03 rms(broyden)= 0.34691E-03 rms(prec ) = 0.40845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 8.3620 5.3643 2.7369 2.5368 1.8874 1.7431 1.4182 1.1081 1.1081 1.0359 1.0359 1.0881 1.0881 0.9001 0.9001 0.8260 0.8038 0.8038 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.13761051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74909758 PAW double counting = 19058.37091386 -18913.94130529 entropy T*S EENTRO = 0.05001278 eigenvalues EBANDS = -2134.63359813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16595364 eV energy without entropy = -383.21596642 energy(sigma->0) = -383.18262457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1078231E-03 (-0.3462452E-06) number of electron 183.9999976 magnetization augmentation part 6.1490289 magnetization Broyden mixing: rms(total) = 0.32475E-03 rms(broyden)= 0.32370E-03 rms(prec ) = 0.36887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 8.4104 5.4650 2.7373 2.7373 1.9091 1.9091 1.3208 1.0694 1.0694 1.0838 1.0838 1.1464 1.1464 1.0034 1.0034 0.5289 0.5289 0.8079 0.8079 0.8371 0.8371 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.15729923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74922428 PAW double counting = 19058.40141525 -18913.97189880 entropy T*S EENTRO = 0.05003248 eigenvalues EBANDS = -2134.61407151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16606146 eV energy without entropy = -383.21609394 energy(sigma->0) = -383.18273895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7133413E-04 (-0.1719198E-06) number of electron 183.9999976 magnetization augmentation part 6.1490255 magnetization Broyden mixing: rms(total) = 0.29055E-03 rms(broyden)= 0.29037E-03 rms(prec ) = 0.33097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7222 8.6325 5.9357 3.4300 2.5100 2.3362 2.3362 1.3887 1.3887 1.1011 1.1011 1.0471 1.0471 1.0689 1.0689 1.0047 0.9315 0.9315 0.7918 0.7918 0.7781 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.17187060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74921538 PAW double counting = 19058.33195449 -18913.90244020 entropy T*S EENTRO = 0.05001584 eigenvalues EBANDS = -2134.59954378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16613279 eV energy without entropy = -383.21614863 energy(sigma->0) = -383.18280474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6251455E-04 (-0.2395617E-06) number of electron 183.9999976 magnetization augmentation part 6.1490255 magnetization Broyden mixing: rms(total) = 0.20686E-03 rms(broyden)= 0.20649E-03 rms(prec ) = 0.22597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 8.6235 6.2187 3.7029 2.4977 2.4977 1.9483 1.9483 1.0999 1.0999 1.3078 1.0621 1.0621 1.0584 1.0584 1.0739 1.0739 0.8993 0.8993 0.7949 0.7949 0.7926 0.5289 0.5289 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.19026984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74942385 PAW double counting = 19058.35529315 -18913.92582171 entropy T*S EENTRO = 0.05001679 eigenvalues EBANDS = -2134.58137362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16619531 eV energy without entropy = -383.21621210 energy(sigma->0) = -383.18286757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1348269E-04 (-0.8854576E-07) number of electron 183.9999976 magnetization augmentation part 6.1490243 magnetization Broyden mixing: rms(total) = 0.84742E-04 rms(broyden)= 0.83479E-04 rms(prec ) = 0.95939E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7277 8.6622 6.3468 3.9616 2.5306 2.5306 2.0379 2.0379 1.1065 1.1065 1.2001 1.2001 1.0613 1.0613 1.2227 1.0321 1.0321 0.5289 0.5289 0.9195 0.9195 0.8050 0.8050 0.8148 0.8148 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.19513747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74951664 PAW double counting = 19058.37792936 -18913.94846873 entropy T*S EENTRO = 0.05003325 eigenvalues EBANDS = -2134.57661791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16620879 eV energy without entropy = -383.21624204 energy(sigma->0) = -383.18288654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1024078E-04 (-0.4748224E-07) number of electron 183.9999976 magnetization augmentation part 6.1490223 magnetization Broyden mixing: rms(total) = 0.11121E-03 rms(broyden)= 0.11108E-03 rms(prec ) = 0.12144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7405 8.7942 6.4934 4.2571 2.5302 2.5081 1.8557 1.8557 1.4712 1.4712 1.0940 1.0940 1.2136 1.2136 1.0896 1.0896 0.5289 0.5289 1.0317 1.0317 0.9782 0.9088 0.9088 0.7958 0.7958 0.8027 0.3261 0.3261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.19744202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74951601 PAW double counting = 19058.40155240 -18913.97207648 entropy T*S EENTRO = 0.05003336 eigenvalues EBANDS = -2134.57433837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16621903 eV energy without entropy = -383.21625239 energy(sigma->0) = -383.18289682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7179722E-05 (-0.2610775E-07) number of electron 183.9999976 magnetization augmentation part 6.1490223 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15103.13483047 -Hartree energ DENC = -21459.19904636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74945701 PAW double counting = 19058.38170024 -18913.95220199 entropy T*S EENTRO = 0.05002766 eigenvalues EBANDS = -2134.57269884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16622621 eV energy without entropy = -383.21625387 energy(sigma->0) = -383.18290210 -------------------------------------------------------------------------------------------------------- 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 -57.5655 2 -57.4019 3 -57.9530 4 -57.6322 5 -57.5330 6 -58.0318 7 -93.0446 8 -93.5045 9 -93.0134 10 -92.7440 11 -92.7434 12 -93.1719 13 -93.5928 14 -93.1445 15 -92.8094 16 -92.7814 17 -79.3438 18 -79.6789 19 -80.4196 20 -80.2368 21 -79.5843 22 -79.8569 23 -80.5126 24 -80.3085 25 -71.9693 26 -72.1812 27 -72.2054 28 -71.9364 29 -72.1664 30 -72.2966 31 -41.6850 32 -41.5917 33 -43.3869 34 -41.1980 35 -41.1538 36 -41.2590 37 -41.7491 38 -41.7839 39 -41.7180 40 -44.7376 41 -44.6807 42 -39.7063 43 -39.7008 44 -39.7584 45 -39.8143 46 -39.6794 47 -39.7749 48 -42.9132 49 -42.9283 50 -42.8440 51 -42.9993 52 -41.7908 53 -41.7164 54 -43.5608 55 -41.5376 56 -41.5818 57 -41.6107 58 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-5.8642 2.00001 89 -5.3858 2.05579 90 -5.3784 2.04856 91 -5.3498 2.00306 92 -5.3126 1.89257 93 -0.8330 -0.00000 94 -0.7526 -0.00000 95 -0.3938 -0.00000 96 -0.2801 -0.00000 97 -0.1855 -0.00000 98 -0.1047 -0.00000 99 -0.0359 -0.00000 100 0.0177 -0.00000 101 0.1641 0.00000 102 0.2583 0.00000 103 0.2779 0.00000 104 0.3486 0.00000 105 0.3909 0.00000 106 0.4173 0.00000 107 0.5249 0.00000 108 0.5579 0.00000 109 0.5845 0.00000 110 0.6251 0.00000 111 0.6721 0.00000 112 0.6789 0.00000 113 0.6983 0.00000 114 0.7181 0.00000 115 0.7614 0.00000 116 0.8008 0.00000 117 0.8140 0.00000 118 0.8317 0.00000 119 0.8525 0.00000 120 0.8751 0.00000 121 0.9137 0.00000 122 0.9298 0.00000 123 0.9661 0.00000 124 1.0656 0.00000 125 1.0828 0.00000 126 1.0883 0.00000 127 1.1085 0.00000 128 1.1480 0.00000 129 1.1576 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 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003 0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.250 -3.071 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.071 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 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 4890.00295 4475.05056 5738.06862 702.60989 -467.62135 1260.61566 Hartree 6839.70208 6611.75400 8007.74195 606.04219 -397.05654 1215.99361 E(xc) -724.24325 -724.65610 -724.46775 0.28026 -0.31118 0.03757 Local -13718.65055-13076.62599-15715.72715 -1301.71846 843.21398 -2479.19766 n-local -64.92127 -62.72593 -64.27230 -0.90232 -0.08217 -2.50883 augment 10.82674 10.17864 10.05445 -0.31636 1.42396 0.02169 Kinetic 2748.08086 2743.98186 2726.62762 -5.03087 21.24710 5.92221 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4396974 -10.2802109 -9.2118084 0.9643330 0.8137978 0.8842576 in kB -1.1463930 -1.8300801 -1.6398834 0.1716703 0.1448720 0.1574153 external PRESSURE = -1.5387855 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 ----------------------------------------------------------------------------------------------- 0.103E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.329E+01 0.432E-04 -.311E-04 0.526E-04 0.618E+02 0.183E+03 0.283E+02 -.614E+02 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-.304E+02 -.569E+02 -.566E+02 0.316E+02 0.635E+02 0.582E+02 -.131E+01 -.674E+01 -.169E+01 -.122E-05 0.146E-04 -.167E-05 -.770E+02 0.574E+02 -.457E+02 0.824E+02 -.613E+02 0.471E+02 -.556E+01 0.404E+01 -.150E+01 0.544E-05 0.120E-04 -.828E-05 -.717E+02 0.120E+02 0.653E+02 0.770E+02 -.104E+02 -.702E+02 -.520E+01 -.158E+01 0.481E+01 0.111E-03 0.599E-04 -.818E-04 -.362E+02 0.842E+02 -.331E+02 0.382E+02 -.897E+02 0.376E+02 -.196E+01 0.543E+01 -.439E+01 0.357E-04 -.835E-04 0.107E-03 ----------------------------------------------------------------------------------------------- 0.355E+02 -.574E+02 -.319E+02 -.206E-12 0.639E-12 0.114E-12 -.356E+02 0.574E+02 0.319E+02 -.470E-03 -.156E-03 0.190E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54618 10.52652 4.96701 0.021036 -0.007497 -0.007593 8.10654 7.92340 4.23432 -0.001767 -0.011043 0.008665 4.20039 9.10164 3.48618 -0.000713 -0.000528 -0.004192 19.26578 12.79210 7.22111 0.239808 0.110975 0.031536 16.44669 11.66350 7.30152 -0.288759 0.027093 0.116620 17.76086 15.53261 7.22151 -0.003849 -0.012014 -0.002245 8.16495 9.78720 4.34084 0.014825 -0.005031 0.000286 5.14634 10.69636 3.75164 0.004990 -0.025502 0.009695 10.91002 10.76932 5.47970 -0.041073 0.086647 -0.030583 13.54175 9.45478 5.46489 0.347570 0.274713 0.062635 11.33631 8.43020 7.35281 0.008437 -0.118580 -0.046197 18.09960 11.52006 6.51694 0.336017 0.109800 -0.152891 19.18896 14.52282 6.55082 -0.021678 0.032785 -0.052938 18.98105 8.45977 6.45173 0.093335 0.021357 -0.026215 17.04260 6.42672 5.39528 -0.093774 0.137914 -0.036925 16.87823 7.35189 8.31240 0.093575 -0.057467 0.172289 8.54258 10.44685 2.87292 -0.015680 0.003083 -0.028822 9.36560 10.19420 5.40355 -0.076533 -0.016688 -0.010323 5.88168 11.21425 2.33859 -0.015398 0.023649 -0.025005 4.08643 11.91656 4.15682 -0.031769 0.022386 0.016280 17.99184 11.68109 4.86456 -0.008993 0.084625 0.197935 18.66603 10.01943 6.86782 0.073644 -0.098833 0.003006 19.05738 14.30727 4.89234 0.008503 0.000846 0.026412 20.61486 15.35145 6.78524 0.031061 -0.002839 -0.026520 11.94483 9.51004 6.10823 -0.308754 -0.108295 0.081101 10.46477 9.18377 8.62933 0.010902 -0.028160 0.021326 14.12234 11.08967 5.49500 -0.025029 0.012791 -0.195251 17.62461 7.41857 6.72425 -0.046768 -0.066788 -0.101816 17.93895 7.72537 9.61755 0.261486 0.063341 0.116731 18.08739 5.17609 4.83184 -0.107088 0.049635 -0.006956 6.19924 9.95360 5.84396 -0.006776 0.001218 0.004270 6.78308 11.54252 5.32942 -0.000168 0.010055 0.001589 7.77739 10.85048 2.41118 0.014525 -0.008454 0.006432 7.95185 7.46286 5.22135 -0.003614 -0.005676 0.010697 9.05788 7.54159 3.83341 0.000934 0.003596 -0.000969 7.30322 7.58061 3.56433 0.000368 0.006446 -0.000817 3.40484 9.22550 2.73516 0.002967 -0.000022 0.002996 3.73406 8.74662 4.41905 0.003024 0.006961 -0.005479 4.87263 8.30541 3.13188 -0.004271 -0.000405 0.001634 5.32597 11.67469 1.68951 0.009145 -0.006995 0.012994 3.23437 11.67070 4.54755 0.006086 -0.007281 0.000420 11.40005 11.16998 4.13377 -0.010161 -0.010310 -0.024992 10.87580 11.94582 6.39552 0.010210 0.000904 0.015178 14.30594 8.44604 6.27640 -0.037408 0.077425 -0.076386 13.64985 9.12633 4.03415 -0.081955 -0.271474 -0.355050 10.39666 7.44547 6.74262 -0.003895 -0.001913 0.018217 12.52432 7.74336 7.93442 -0.006580 0.011865 0.001053 9.51894 9.51343 8.46371 -0.092315 0.027470 -0.012596 10.94500 9.79105 9.28669 0.029173 0.049975 0.063008 14.90511 11.36762 4.90204 -0.096802 -0.147501 -0.287276 14.29427 11.52630 6.39278 -0.382387 0.098564 0.205073 19.13441 12.82049 8.31674 0.010577 -0.010697 -0.018627 20.28457 12.41696 7.03610 0.156361 0.047080 0.009034 18.37339 12.52554 4.53335 -0.076591 -0.097587 0.046376 16.38803 11.44507 8.36904 0.272587 0.162539 0.327822 15.86065 10.87574 6.83421 -0.127813 -0.265845 -0.089432 15.94976 12.62369 7.08855 0.090307 -0.010486 0.091604 17.73764 16.54104 6.77995 0.008201 -0.005048 0.001898 17.82191 15.64312 8.31568 0.001051 0.003730 -0.001118 16.79827 15.05015 6.99333 0.005951 0.003498 0.003788 19.29937 15.05562 4.32384 -0.002297 -0.006054 -0.000994 20.62688 16.05156 7.45410 -0.001032 0.031576 0.024116 19.32940 8.36122 4.99893 -0.013182 0.000210 0.030507 20.15911 8.05578 7.27267 -0.002655 0.002114 -0.000574 15.78490 5.79489 5.88783 0.018147 -0.012179 0.005789 16.79160 7.29090 4.20273 0.019971 -0.038344 0.045068 15.76912 8.33970 8.42023 -0.034030 0.027147 0.002982 16.36721 5.96142 8.49750 -0.003062 0.018484 -0.024048 18.13722 8.70060 9.85031 -0.060036 -0.204461 -0.060960 18.75480 7.14245 9.82312 -0.221992 0.136151 -0.071871 18.82408 5.40112 4.17195 0.096181 0.013735 -0.085266 18.37201 4.42552 5.45131 0.055691 -0.132388 0.073864 ----------------------------------------------------------------------------------- total drift: -0.050494 -0.017893 -0.017404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1662262125 eV energy without entropy= -383.2162538750 energy(sigma->0) = -383.18290210 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.501 0.013 2.187 5 0.677 1.530 0.018 2.224 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.950 9 0.678 0.962 0.267 1.908 10 0.682 0.996 0.243 1.921 11 0.679 0.984 0.237 1.900 12 0.668 0.975 0.344 1.986 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.680 0.980 0.238 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.943 0.010 4.197 22 1.234 2.980 0.005 4.219 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.204 0.006 3.184 26 0.963 2.239 0.014 3.217 27 0.973 2.227 0.015 3.215 28 0.975 2.198 0.006 3.178 29 0.961 2.233 0.014 3.208 30 0.964 2.238 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.155 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.163 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.163 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 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 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 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 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.84 3.05 92.03 total amount of memory used by VASP MPI-rank0 563017. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7985. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 745.762 User time (sec): 667.465 System time (sec): 78.297 Elapsed time (sec): 745.306 Maximum memory used (kb): 1304784. Average memory used (kb): N/A Minor page faults: 386204 Major page faults: 0 Voluntary context switches: 11439