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 00:07:30 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 36 1.10 35 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- 55 1.09 56 1.09 57 1.11 12 1.83 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 1.67 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 1.51 25 1.72 27 1.73 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.435- 22 1.64 21 1.67 5 1.83 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 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.50 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75 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 1.67 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.67 22 0.622 0.501 0.458- 12 1.64 14 1.65 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 0.470 0.554 0.366- 51 1.02 50 1.03 10 1.73 28 0.587 0.371 0.448- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.73 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 0.114 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 1.51 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 1.03 51 0.476 0.576 0.426- 27 1.02 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 1.11 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 1.50 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 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) 0.218209450 0.526327250 0.331153050 0.270226360 0.396172800 0.282299130 0.140021800 0.455081350 0.232429330 0.642170670 0.639586260 0.481368690 0.548416620 0.583140570 0.487050790 0.592021090 0.776637520 0.481418810 0.272175610 0.489360870 0.289416820 0.171554740 0.534821200 0.250121880 0.363681420 0.538445060 0.365335790 0.451290020 0.472705870 0.364242640 0.377868910 0.421542970 0.490251810 0.603287930 0.575999150 0.434563080 0.639631400 0.726143150 0.436725470 0.632671680 0.422957690 0.430083020 0.568108240 0.321257000 0.359652620 0.562547850 0.367591420 0.553973450 0.284759820 0.522334580 0.191542880 0.312204580 0.509717500 0.360247110 0.196065880 0.560715280 0.155921380 0.136225890 0.595815010 0.277140390 0.599699650 0.584037400 0.324235680 0.622182320 0.501015960 0.457843720 0.635233590 0.715357900 0.326129700 0.687142640 0.767573010 0.452335220 0.398221780 0.475517840 0.407199240 0.348839600 0.459177270 0.575291010 0.470496390 0.554368260 0.366094740 0.587491740 0.370970590 0.448372000 0.597966960 0.386273360 0.641172970 0.602894500 0.258816060 0.322109020 0.206653010 0.497678880 0.389607510 0.226114350 0.577122680 0.355306990 0.259257380 0.542522530 0.160758690 0.265072170 0.373140000 0.348100850 0.301939510 0.377073810 0.255579560 0.243451630 0.379028550 0.237641350 0.113504630 0.461274740 0.182359240 0.124477780 0.437328730 0.294622120 0.162431620 0.415267810 0.208807820 0.177542150 0.583731900 0.112652670 0.107823710 0.583532930 0.303186330 0.380011710 0.558499840 0.275611190 0.362536470 0.597287010 0.426377370 0.476884620 0.422308070 0.418453440 0.455017640 0.456342000 0.269028280 0.346566810 0.372270060 0.449518300 0.417491600 0.387161640 0.528971980 0.317317270 0.475666500 0.564264560 0.364836650 0.489542420 0.619110420 0.496868870 0.568423800 0.326837690 0.476359310 0.576357760 0.425974440 0.637802550 0.641026540 0.554435570 0.676132010 0.620851420 0.469056610 0.612446340 0.626303050 0.302191550 0.546261130 0.572266060 0.557866290 0.528928880 0.543787610 0.455823930 0.531647300 0.631222310 0.472545590 0.591243690 0.827052780 0.451979690 0.594053320 0.782157620 0.554364900 0.559930190 0.752510650 0.466206100 0.643303420 0.752785710 0.288235820 0.687553110 0.802576900 0.496919280 0.644305620 0.418066710 0.333244230 0.671963920 0.402793520 0.484837670 0.526152180 0.289753730 0.392506860 0.559706620 0.364558680 0.280155560 0.525639000 0.416978180 0.561359640 0.545567700 0.298069700 0.566502100 0.604567320 0.435061090 0.656689600 0.625172380 0.357103610 0.654880550 0.627450050 0.270056910 0.278128890 0.612383100 0.221298350 0.363385460 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) 0.21820945 0.52632725 0.33115305 0.27022636 0.39617280 0.28229913 0.14002180 0.45508135 0.23242933 0.64217067 0.63958626 0.48136869 0.54841662 0.58314057 0.48705079 0.59202109 0.77663752 0.48141881 0.27217561 0.48936087 0.28941682 0.17155474 0.53482120 0.25012188 0.36368142 0.53844506 0.36533579 0.45129002 0.47270587 0.36424264 0.37786891 0.42154297 0.49025181 0.60328793 0.57599915 0.43456308 0.63963140 0.72614315 0.43672547 0.63267168 0.42295769 0.43008302 0.56810824 0.32125700 0.35965262 0.56254785 0.36759142 0.55397345 0.28475982 0.52233458 0.19154288 0.31220458 0.50971750 0.36024711 0.19606588 0.56071528 0.15592138 0.13622589 0.59581501 0.27714039 0.59969965 0.58403740 0.32423568 0.62218232 0.50101596 0.45784372 0.63523359 0.71535790 0.32612970 0.68714264 0.76757301 0.45233522 0.39822178 0.47551784 0.40719924 0.34883960 0.45917727 0.57529101 0.47049639 0.55436826 0.36609474 0.58749174 0.37097059 0.44837200 0.59796696 0.38627336 0.64117297 0.60289450 0.25881606 0.32210902 0.20665301 0.49767888 0.38960751 0.22611435 0.57712268 0.35530699 0.25925738 0.54252253 0.16075869 0.26507217 0.37314000 0.34810085 0.30193951 0.37707381 0.25557956 0.24345163 0.37902855 0.23764135 0.11350463 0.46127474 0.18235924 0.12447778 0.43732873 0.29462212 0.16243162 0.41526781 0.20880782 0.17754215 0.58373190 0.11265267 0.10782371 0.58353293 0.30318633 0.38001171 0.55849984 0.27561119 0.36253647 0.59728701 0.42637737 0.47688462 0.42230807 0.41845344 0.45501764 0.45634200 0.26902828 0.34656681 0.37227006 0.44951830 0.41749160 0.38716164 0.52897198 0.31731727 0.47566650 0.56426456 0.36483665 0.48954242 0.61911042 0.49686887 0.56842380 0.32683769 0.47635931 0.57635776 0.42597444 0.63780255 0.64102654 0.55443557 0.67613201 0.62085142 0.46905661 0.61244634 0.62630305 0.30219155 0.54626113 0.57226606 0.55786629 0.52892888 0.54378761 0.45582393 0.53164730 0.63122231 0.47254559 0.59124369 0.82705278 0.45197969 0.59405332 0.78215762 0.55436490 0.55993019 0.75251065 0.46620610 0.64330342 0.75278571 0.28823582 0.68755311 0.80257690 0.49691928 0.64430562 0.41806671 0.33324423 0.67196392 0.40279352 0.48483767 0.52615218 0.28975373 0.39250686 0.55970662 0.36455868 0.28015556 0.52563900 0.41697818 0.56135964 0.54556770 0.29806970 0.56650210 0.60456732 0.43506109 0.65668960 0.62517238 0.35710361 0.65488055 0.62745005 0.27005691 0.27812889 0.61238310 0.22129835 0.36338546 position of ions in cartesian coordinates (Angst): 6.54628350 10.52654500 4.96729575 8.10679080 7.92345600 4.23448695 4.20065400 9.10162700 3.48643995 19.26512010 12.79172520 7.22053035 16.45249860 11.66281140 7.30576185 17.76063270 15.53275040 7.22128215 8.16526830 9.78721740 4.34125230 5.14664220 10.69642400 3.75182820 10.91044260 10.76890120 5.48003685 13.53870060 9.45411740 5.46363960 11.33606730 8.43085940 7.35377715 18.09863790 11.51998300 6.51844620 19.18894200 14.52286300 6.55088205 18.98015040 8.45915380 6.45124530 17.04324720 6.42514000 5.39478930 16.87643550 7.35182840 8.30960175 8.54279460 10.44669160 2.87314320 9.36613740 10.19435000 5.40370665 5.88197640 11.21430560 2.33882070 4.08677670 11.91630020 4.15710585 17.99098950 11.68074800 4.86353520 18.66546960 10.02031920 6.86765580 19.05700770 14.30715800 4.89194550 20.61427920 15.35146020 6.78502830 11.94665340 9.51035680 6.10798860 10.46518800 9.18354540 8.62936515 14.11489170 11.08736520 5.49142110 17.62475220 7.41941180 6.72558000 17.93900880 7.72546720 9.61759455 18.08683500 5.17632120 4.83163530 6.19959030 9.95357760 5.84411265 6.78343050 11.54245360 5.32960485 7.77772140 10.85045060 2.41138035 7.95216510 7.46280000 5.22151275 9.05818530 7.54147620 3.83369340 7.30354890 7.58057100 3.56462025 3.40513890 9.22549480 2.73538860 3.73433340 8.74657460 4.41933180 4.87294860 8.30535620 3.13211730 5.32626450 11.67463800 1.68979005 3.23471130 11.67065860 4.54779495 11.40035130 11.16999680 4.13416785 10.87609410 11.94574020 6.39566055 14.30653860 8.44616140 6.27680160 13.65052920 9.12684000 4.03542420 10.39700430 7.44540120 6.74277450 12.52474800 7.74323280 7.93457970 9.51951810 9.51333000 8.46396840 10.94509950 9.79084840 9.28665630 14.90606610 11.36847600 4.90256535 14.29077930 11.52715520 6.38961660 19.13407650 12.82053080 8.31653355 20.28396030 12.41702840 7.03584915 18.37339020 12.52606100 4.53287325 16.38783390 11.44532120 8.36799435 15.86786640 10.87575220 6.83735895 15.94941900 12.62444620 7.08818385 17.73731070 16.54105560 6.77969535 17.82159960 15.64315240 8.31547350 16.79790570 15.05021300 6.99309150 19.29910260 15.05571420 4.32353730 20.62659330 16.05153800 7.45378920 19.32916860 8.36133420 4.99866345 20.15891760 8.05587040 7.27256505 15.78456540 5.79507460 5.88760290 16.79119860 7.29117360 4.20233340 15.76917000 8.33956360 8.42039460 16.36703100 5.96139400 8.49753150 18.13701960 8.70122180 9.85034400 18.75517140 7.14207220 9.82320825 18.82350150 5.40113820 4.17193335 18.37149300 4.42596700 5.45078190 -------------------------------------------------------------------------------------------------------- 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) : 0.1452727E+04 (-0.4424729E+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 = 15104.11922486 -Hartree energ DENC = -20617.39616438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52373161 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03009371 eigenvalues EBANDS = -1104.33961645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.72703412 eV energy without entropy = 1452.75712783 energy(sigma->0) = 1452.73706536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223652E+04 (-0.1147603E+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 = 15104.11922486 -Hartree energ DENC = -20617.39616438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52373161 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05374216 eigenvalues EBANDS = -2328.07547099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.07501544 eV energy without entropy = 229.02127328 energy(sigma->0) = 229.05710139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903023E+03 (-0.5868853E+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 = 15104.11922486 -Hartree energ DENC = -20617.39616438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52373161 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03413279 eigenvalues EBANDS = -2918.35815479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.22727773 eV energy without entropy = -361.26141052 energy(sigma->0) = -361.23865532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7175125E+02 (-0.7148929E+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 = 15104.11922486 -Hartree energ DENC = -20617.39616438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52373161 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03985293 eigenvalues EBANDS = -2990.11512437 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.97852717 eV energy without entropy = -433.01838010 energy(sigma->0) = -432.99181148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1621694E+01 (-0.1619007E+01) number of electron 183.9999982 magnetization augmentation part 8.2812902 magnetization Broyden mixing: rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01 rms(prec ) = 0.44309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -20617.39616438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.52373161 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04020168 eigenvalues EBANDS = -2991.73716736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.60022140 eV energy without entropy = -434.64042308 energy(sigma->0) = -434.61362196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589690E+02 (-0.1474674E+02) number of electron 183.9999979 magnetization augmentation part 6.3875436 magnetization Broyden mixing: rms(total) = 0.20855E+01 rms(broyden)= 0.20847E+01 rms(prec ) = 0.21238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 1.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21045.85575277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.75586044 PAW double counting = 10155.79149984 -10010.30895535 entropy T*S EENTRO = 0.05287177 eigenvalues EBANDS = -2537.49977291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.70331851 eV energy without entropy = -388.75619028 energy(sigma->0) = -388.72094243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476387E+01 (-0.1322893E+01) number of electron 183.9999979 magnetization augmentation part 6.1010480 magnetization Broyden mixing: rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21189.56437129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.93823027 PAW double counting = 15101.91749473 -14957.16762401 entropy T*S EENTRO = 0.04043308 eigenvalues EBANDS = -2397.75202431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.22693107 eV energy without entropy = -385.26736414 energy(sigma->0) = -385.24040876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1432883E+01 (-0.2365020E+00) number of electron 183.9999978 magnetization augmentation part 6.1933571 magnetization Broyden mixing: rms(total) = 0.43590E+00 rms(broyden)= 0.43581E+00 rms(prec ) = 0.45561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.2335 1.0689 1.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21263.85979502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.93170339 PAW double counting = 17360.04026727 -17215.51023929 entropy T*S EENTRO = 0.04051624 eigenvalues EBANDS = -2325.79743101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.79404796 eV energy without entropy = -383.83456420 energy(sigma->0) = -383.80755337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5450202E+00 (-0.1430512E+00) number of electron 183.9999978 magnetization augmentation part 6.1714448 magnetization Broyden mixing: rms(total) = 0.12564E+00 rms(broyden)= 0.12548E+00 rms(prec ) = 0.14427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 2.3069 1.0237 1.0237 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21345.10548727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92481338 PAW double counting = 19003.13849363 -18858.90444850 entropy T*S EENTRO = 0.03529452 eigenvalues EBANDS = -2247.69862401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24902779 eV energy without entropy = -383.28432231 energy(sigma->0) = -383.26079263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7157046E-01 (-0.2866582E-01) number of electron 183.9999978 magnetization augmentation part 6.1553657 magnetization Broyden mixing: rms(total) = 0.11238E+00 rms(broyden)= 0.11222E+00 rms(prec ) = 0.12938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 2.2778 1.1958 0.8850 0.8850 0.6326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21365.75602382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56032305 PAW double counting = 19137.89106598 -18993.64319037 entropy T*S EENTRO = 0.04190863 eigenvalues EBANDS = -2227.63247125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17745734 eV energy without entropy = -383.21936597 energy(sigma->0) = -383.19142688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1878100E-01 (-0.2175041E-01) number of electron 183.9999978 magnetization augmentation part 6.1577409 magnetization Broyden mixing: rms(total) = 0.74762E-01 rms(broyden)= 0.74576E-01 rms(prec ) = 0.90858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1703 2.2687 1.3573 1.0593 1.0593 0.8928 0.3842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21373.34454477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66290710 PAW double counting = 19125.28413710 -18981.00306686 entropy T*S EENTRO = 0.04323373 eigenvalues EBANDS = -2220.16227309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15867633 eV energy without entropy = -383.20191007 energy(sigma->0) = -383.17308758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3071340E-01 (-0.3344213E-02) number of electron 183.9999978 magnetization augmentation part 6.1564114 magnetization Broyden mixing: rms(total) = 0.57047E-01 rms(broyden)= 0.57008E-01 rms(prec ) = 0.72391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 2.2290 1.3999 1.2257 1.2257 0.9564 0.6392 0.4574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21388.22278295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93840769 PAW double counting = 19137.21227095 -18992.88601872 entropy T*S EENTRO = 0.05124058 eigenvalues EBANDS = -2205.58201095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12796293 eV energy without entropy = -383.17920351 energy(sigma->0) = -383.14504312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.1010515E-01 (-0.4623312E-02) number of electron 183.9999978 magnetization augmentation part 6.1534895 magnetization Broyden mixing: rms(total) = 0.61282E-01 rms(broyden)= 0.61106E-01 rms(prec ) = 0.73472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 2.2806 2.2806 1.0793 1.0793 0.8481 0.8481 0.4532 0.4532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21399.75360989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12815897 PAW double counting = 19124.59819385 -18980.24725368 entropy T*S EENTRO = 0.05060655 eigenvalues EBANDS = -2194.25488404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11785778 eV energy without entropy = -383.16846433 energy(sigma->0) = -383.13472663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1185426E-01 (-0.3856072E-02) number of electron 183.9999978 magnetization augmentation part 6.1521795 magnetization Broyden mixing: rms(total) = 0.51699E-01 rms(broyden)= 0.51567E-01 rms(prec ) = 0.60440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.3509 2.3509 1.0674 1.0674 1.0080 1.0080 0.4438 0.4438 0.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21414.09040604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34817571 PAW double counting = 19109.13576344 -18964.74737577 entropy T*S EENTRO = 0.04922441 eigenvalues EBANDS = -2180.16231575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10600353 eV energy without entropy = -383.15522793 energy(sigma->0) = -383.12241166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1676628E-03 (-0.2650329E-02) number of electron 183.9999978 magnetization augmentation part 6.1505513 magnetization Broyden mixing: rms(total) = 0.38908E-01 rms(broyden)= 0.38762E-01 rms(prec ) = 0.48186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 2.6587 2.6587 1.1191 1.1191 1.0869 1.0869 0.8706 0.4065 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21419.88660861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43085891 PAW double counting = 19104.91116295 -18960.51697708 entropy T*S EENTRO = 0.05201758 eigenvalues EBANDS = -2174.45755540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10617119 eV energy without entropy = -383.15818877 energy(sigma->0) = -383.12351038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1110713E-02 (-0.1707029E-02) number of electron 183.9999978 magnetization augmentation part 6.1496408 magnetization Broyden mixing: rms(total) = 0.23403E-01 rms(broyden)= 0.23314E-01 rms(prec ) = 0.28903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 3.2572 2.5358 1.0649 1.0649 1.0906 1.0906 0.9911 0.7021 0.4404 0.3836 0.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21434.27405456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61152163 PAW double counting = 19086.98703894 -18942.57070346 entropy T*S EENTRO = 0.05101195 eigenvalues EBANDS = -2160.27302686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10728190 eV energy without entropy = -383.15829385 energy(sigma->0) = -383.12428588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4534313E-02 (-0.6514843E-03) number of electron 183.9999978 magnetization augmentation part 6.1482931 magnetization Broyden mixing: rms(total) = 0.22278E-01 rms(broyden)= 0.22182E-01 rms(prec ) = 0.27109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 3.4448 2.5071 1.0710 1.0710 1.2022 1.2022 1.1928 0.8654 0.5269 0.4819 0.3859 0.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21440.80874572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67755367 PAW double counting = 19073.86762169 -18929.44407079 entropy T*S EENTRO = 0.04900363 eigenvalues EBANDS = -2153.81410916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11181621 eV energy without entropy = -383.16081985 energy(sigma->0) = -383.12815076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1091851E-01 (-0.2481354E-03) number of electron 183.9999978 magnetization augmentation part 6.1484854 magnetization Broyden mixing: rms(total) = 0.15727E-01 rms(broyden)= 0.15679E-01 rms(prec ) = 0.18573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 4.2882 2.4683 1.8024 1.1239 1.1239 1.0726 1.0726 0.9559 0.9559 0.4772 0.4772 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21447.66154403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71907703 PAW double counting = 19067.09065739 -18922.66564073 entropy T*S EENTRO = 0.05050410 eigenvalues EBANDS = -2147.01671896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12273472 eV energy without entropy = -383.17323882 energy(sigma->0) = -383.13956942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8252342E-02 (-0.2431201E-03) number of electron 183.9999978 magnetization augmentation part 6.1484585 magnetization Broyden mixing: rms(total) = 0.80527E-02 rms(broyden)= 0.80185E-02 rms(prec ) = 0.98579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 4.6974 2.3945 2.2701 1.1014 1.1014 1.0805 1.0805 0.9226 0.9226 0.9322 0.4925 0.4925 0.3844 0.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21454.19927325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75473318 PAW double counting = 19059.62844899 -18915.19844554 entropy T*S EENTRO = 0.05018226 eigenvalues EBANDS = -2140.52756316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13098706 eV energy without entropy = -383.18116932 energy(sigma->0) = -383.14771448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6213442E-02 (-0.1147062E-03) number of electron 183.9999978 magnetization augmentation part 6.1487001 magnetization Broyden mixing: rms(total) = 0.10334E-01 rms(broyden)= 0.10328E-01 rms(prec ) = 0.11879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 5.5529 2.4437 2.4437 1.1435 1.1435 1.1632 1.1632 1.0579 0.9461 0.9461 0.7186 0.4852 0.4852 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21456.52062383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76226895 PAW double counting = 19060.79290775 -18916.36350379 entropy T*S EENTRO = 0.05055963 eigenvalues EBANDS = -2138.21973969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13720050 eV energy without entropy = -383.18776014 energy(sigma->0) = -383.15405372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4912534E-02 (-0.4870479E-04) number of electron 183.9999978 magnetization augmentation part 6.1476269 magnetization Broyden mixing: rms(total) = 0.41827E-02 rms(broyden)= 0.41338E-02 rms(prec ) = 0.49804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 6.0100 2.7249 2.5027 1.2382 1.2382 1.1999 1.0331 1.0331 0.9446 0.9446 0.8494 0.8494 0.4802 0.4802 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21458.30696999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76661047 PAW double counting = 19062.77198560 -18918.34241791 entropy T*S EENTRO = 0.04986549 eigenvalues EBANDS = -2136.44211717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14211304 eV energy without entropy = -383.19197853 energy(sigma->0) = -383.15873487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3883626E-02 (-0.1996290E-04) number of electron 183.9999978 magnetization augmentation part 6.1479332 magnetization Broyden mixing: rms(total) = 0.26448E-02 rms(broyden)= 0.26442E-02 rms(prec ) = 0.33026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 6.7318 3.2706 2.4290 1.4086 1.4086 1.1986 1.1986 1.0301 1.0301 1.0381 0.9510 0.9510 0.6681 0.4813 0.4813 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21459.09520463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76144753 PAW double counting = 19065.09807353 -18920.66838154 entropy T*S EENTRO = 0.04997040 eigenvalues EBANDS = -2135.65283242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14599666 eV energy without entropy = -383.19596706 energy(sigma->0) = -383.16265346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5260703E-02 (-0.3752535E-04) number of electron 183.9999978 magnetization augmentation part 6.1478735 magnetization Broyden mixing: rms(total) = 0.17334E-02 rms(broyden)= 0.17264E-02 rms(prec ) = 0.21293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 7.2441 3.4042 2.2682 2.2682 1.2249 1.2249 1.1607 1.1607 0.9716 0.9716 0.9045 0.9045 0.9254 0.6964 0.4811 0.4811 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21459.85434337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75308825 PAW double counting = 19069.32880925 -18924.89940719 entropy T*S EENTRO = 0.04987245 eigenvalues EBANDS = -2134.89020722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15125737 eV energy without entropy = -383.20112981 energy(sigma->0) = -383.16788152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1500289E-02 (-0.7864286E-05) number of electron 183.9999978 magnetization augmentation part 6.1479644 magnetization Broyden mixing: rms(total) = 0.12402E-02 rms(broyden)= 0.12372E-02 rms(prec ) = 0.14940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 7.4684 3.8352 2.3783 2.3783 1.2942 1.2942 1.1857 1.1857 1.0334 1.0334 0.9212 0.9212 0.9478 0.8707 0.6635 0.3843 0.3843 0.4812 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.00158135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74942781 PAW double counting = 19069.23379612 -18924.80345188 entropy T*S EENTRO = 0.04987559 eigenvalues EBANDS = -2134.74175441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15275766 eV energy without entropy = -383.20263325 energy(sigma->0) = -383.16938285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1294714E-02 (-0.5595566E-05) number of electron 183.9999978 magnetization augmentation part 6.1479177 magnetization Broyden mixing: rms(total) = 0.86433E-03 rms(broyden)= 0.86395E-03 rms(prec ) = 0.10305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6032 7.9651 4.4147 2.5914 2.5914 1.6362 1.1839 1.1839 1.1820 1.1820 1.0023 1.0023 0.9591 0.9591 0.9061 0.9061 0.6676 0.3843 0.3843 0.4812 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.08146501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74703542 PAW double counting = 19069.95334317 -18925.52311777 entropy T*S EENTRO = 0.04990497 eigenvalues EBANDS = -2134.66068361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15405237 eV energy without entropy = -383.20395734 energy(sigma->0) = -383.17068736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8378414E-03 (-0.4086474E-05) number of electron 183.9999978 magnetization augmentation part 6.1478440 magnetization Broyden mixing: rms(total) = 0.56553E-03 rms(broyden)= 0.56299E-03 rms(prec ) = 0.65178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 8.1818 4.8560 2.6109 2.6109 1.4350 1.4350 1.3375 1.1519 1.1519 1.0589 1.0589 0.9279 0.9279 0.9925 0.9925 0.3843 0.3843 0.7890 0.4812 0.4812 0.6722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.15083457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74616643 PAW double counting = 19069.41561267 -18924.98546851 entropy T*S EENTRO = 0.04994031 eigenvalues EBANDS = -2134.59123700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15489021 eV energy without entropy = -383.20483052 energy(sigma->0) = -383.17153698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1915930E-03 (-0.4398816E-06) number of electron 183.9999978 magnetization augmentation part 6.1478174 magnetization Broyden mixing: rms(total) = 0.29077E-03 rms(broyden)= 0.29024E-03 rms(prec ) = 0.36302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6256 8.3052 5.0807 2.6335 2.6335 1.5937 1.5937 1.2921 1.2921 1.0493 1.0493 1.0861 1.0861 0.9265 0.9265 0.9623 0.9264 0.9264 0.3843 0.3843 0.4812 0.4812 0.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.17833887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74611565 PAW double counting = 19069.45977792 -18925.02978221 entropy T*S EENTRO = 0.04991399 eigenvalues EBANDS = -2134.56369874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15508181 eV energy without entropy = -383.20499579 energy(sigma->0) = -383.17171980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1525992E-03 (-0.5336003E-06) number of electron 183.9999978 magnetization augmentation part 6.1478598 magnetization Broyden mixing: rms(total) = 0.40673E-03 rms(broyden)= 0.40626E-03 rms(prec ) = 0.46182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 8.3919 5.4982 2.8457 2.5343 2.0304 1.3332 1.3332 1.2165 1.2165 1.3231 1.0445 1.0445 1.1248 0.9215 0.9215 0.9442 0.9442 0.8906 0.3843 0.3843 0.4812 0.4812 0.6688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.19301823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74577829 PAW double counting = 19069.10841557 -18924.67844690 entropy T*S EENTRO = 0.04993328 eigenvalues EBANDS = -2134.54882686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15523440 eV energy without entropy = -383.20516768 energy(sigma->0) = -383.17187883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9371166E-04 (-0.2272206E-06) number of electron 183.9999978 magnetization augmentation part 6.1478472 magnetization Broyden mixing: rms(total) = 0.23270E-03 rms(broyden)= 0.23241E-03 rms(prec ) = 0.27141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6941 8.5356 5.9452 3.2820 2.4225 2.4225 1.7185 1.2696 1.2696 1.3013 1.3013 1.0510 1.0510 1.0491 1.0491 0.9584 0.9584 0.9180 0.9180 0.8395 0.3843 0.3843 0.4812 0.4812 0.6677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.20801139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74598585 PAW double counting = 19069.05418857 -18924.62425193 entropy T*S EENTRO = 0.04992276 eigenvalues EBANDS = -2134.53409244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15532812 eV energy without entropy = -383.20525088 energy(sigma->0) = -383.17196904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6589231E-04 (-0.3498677E-06) number of electron 183.9999978 magnetization augmentation part 6.1478315 magnetization Broyden mixing: rms(total) = 0.23661E-03 rms(broyden)= 0.23544E-03 rms(prec ) = 0.26082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6925 8.6091 6.1012 3.5548 2.4282 2.4282 1.9676 1.2508 1.2508 1.2315 1.2315 1.0219 1.0219 1.1592 1.1592 0.9436 0.9436 0.9707 0.9632 0.8382 0.8382 0.3843 0.3843 0.4812 0.4812 0.6689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.22303523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74607477 PAW double counting = 19069.00325876 -18924.57332567 entropy T*S EENTRO = 0.04990240 eigenvalues EBANDS = -2134.51919950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15539401 eV energy without entropy = -383.20529641 energy(sigma->0) = -383.17202814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1525166E-04 (-0.8856820E-07) number of electron 183.9999978 magnetization augmentation part 6.1478357 magnetization Broyden mixing: rms(total) = 0.12655E-03 rms(broyden)= 0.12653E-03 rms(prec ) = 0.14221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7051 8.6982 6.2582 3.8443 2.4714 2.4714 1.4691 1.4691 1.5230 1.5230 1.2760 1.2760 1.0447 1.0447 0.9630 0.9630 1.0309 1.0309 0.3843 0.3843 1.0136 0.8628 0.8628 0.8363 0.4812 0.4812 0.6683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.22871124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74603338 PAW double counting = 19068.91106088 -18924.48111775 entropy T*S EENTRO = 0.04990837 eigenvalues EBANDS = -2134.51351336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15540926 eV energy without entropy = -383.20531763 energy(sigma->0) = -383.17204538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1320670E-04 (-0.1161827E-06) number of electron 183.9999978 magnetization augmentation part 6.1478459 magnetization Broyden mixing: rms(total) = 0.14560E-03 rms(broyden)= 0.14532E-03 rms(prec ) = 0.15367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6892 8.7308 6.4057 4.0306 2.4860 2.4860 1.8686 1.8686 1.1482 1.1482 1.1057 1.1057 1.1394 1.1394 0.9786 0.9786 1.0582 1.0582 0.9202 0.9202 0.3843 0.3843 0.9139 0.8594 0.8594 0.4812 0.4812 0.6685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.23471260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74607815 PAW double counting = 19068.89297908 -18924.46302581 entropy T*S EENTRO = 0.04991370 eigenvalues EBANDS = -2134.50758543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15542247 eV energy without entropy = -383.20533616 energy(sigma->0) = -383.17206037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6407614E-05 (-0.2997678E-07) number of electron 183.9999978 magnetization augmentation part 6.1478459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15104.11922486 -Hartree energ DENC = -21460.23631859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74610189 PAW double counting = 19068.93847722 -18924.50851470 entropy T*S EENTRO = 0.04991307 eigenvalues EBANDS = -2134.50601822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15542887 eV energy without entropy = -383.20534194 energy(sigma->0) = -383.17206656 -------------------------------------------------------------------------------------------------------- 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 -57.5656 2 -57.4022 3 -57.9528 4 -57.6263 5 -57.5398 6 -58.0296 7 -93.0455 8 -93.5043 9 -93.0125 10 -92.7272 11 -92.7451 12 -93.1653 13 -93.5901 14 -93.1467 15 -92.8150 16 -92.7869 17 -79.3431 18 -79.6808 19 -80.4200 20 -80.2377 21 -79.5714 22 -79.8519 23 -80.5070 24 -80.3097 25 -71.9687 26 -72.1845 27 -72.2059 28 -71.9416 29 -72.1748 30 -72.2980 31 -41.6865 32 -41.5925 33 -43.3868 34 -41.1979 35 -41.1536 36 -41.2602 37 -41.7488 38 -41.7836 39 -41.7172 40 -44.7389 41 -44.6825 42 -39.7021 43 -39.6988 44 -39.7360 45 -39.8159 46 -39.6779 47 -39.7695 48 -42.9184 49 -42.9340 50 -42.7915 51 -42.9693 52 -41.7847 53 -41.7125 54 -43.5385 55 -41.5906 56 -41.5970 57 -41.5817 58 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-5.8654 2.00002 89 -5.3913 2.05596 90 -5.3798 2.04419 91 -5.3569 2.00701 92 -5.3179 1.89282 93 -0.8324 -0.00000 94 -0.7527 -0.00000 95 -0.3957 -0.00000 96 -0.2811 -0.00000 97 -0.1859 -0.00000 98 -0.1038 -0.00000 99 -0.0360 -0.00000 100 0.0167 -0.00000 101 0.1640 0.00000 102 0.2585 0.00000 103 0.2783 0.00000 104 0.3500 0.00000 105 0.3902 0.00000 106 0.4171 0.00000 107 0.5243 0.00000 108 0.5575 0.00000 109 0.5847 0.00000 110 0.6251 0.00000 111 0.6722 0.00000 112 0.6771 0.00000 113 0.6979 0.00000 114 0.7178 0.00000 115 0.7606 0.00000 116 0.7993 0.00000 117 0.8138 0.00000 118 0.8316 0.00000 119 0.8520 0.00000 120 0.8742 0.00000 121 0.9125 0.00000 122 0.9293 0.00000 123 0.9649 0.00000 124 1.0658 0.00000 125 1.0820 0.00000 126 1.0878 0.00000 127 1.1074 0.00000 128 1.1477 0.00000 129 1.1604 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 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 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 4890.29464 4475.54610 5738.26591 702.11298 -467.80625 1257.58469 Hartree 6838.97777 6612.27379 8008.99053 605.83300 -397.45953 1214.94010 E(xc) -724.24740 -724.65350 -724.46958 0.28255 -0.31210 0.04685 Local -13718.06090-13077.78504-15717.39704 -1300.96531 843.86913 -2475.18566 n-local -64.68422 -62.64010 -64.22115 -0.95281 -0.04919 -2.79001 augment 10.80702 10.17535 10.05122 -0.31380 1.41839 0.03699 Kinetic 2747.86774 2744.04231 2726.77046 -5.01076 21.21653 6.02186 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2826051 -10.2783680 -9.2469034 0.9858434 0.8769813 0.6548340 in kB -1.1184275 -1.8297520 -1.6461310 0.1754995 0.1561199 0.1165733 external PRESSURE = -1.5314368 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 -.111E+01 0.135E+01 0.329E+01 -.169E-04 -.496E-04 0.228E-04 0.618E+02 0.183E+03 0.283E+02 -.615E+02 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-.303E+02 -.569E+02 -.566E+02 0.316E+02 0.634E+02 0.582E+02 -.130E+01 -.673E+01 -.169E+01 -.625E-05 -.421E-04 -.437E-04 -.770E+02 0.574E+02 -.457E+02 0.823E+02 -.612E+02 0.471E+02 -.555E+01 0.403E+01 -.150E+01 -.247E-04 0.552E-05 -.734E-04 -.717E+02 0.120E+02 0.654E+02 0.770E+02 -.104E+02 -.703E+02 -.520E+01 -.158E+01 0.481E+01 -.109E-03 0.425E-05 0.134E-03 -.362E+02 0.842E+02 -.331E+02 0.383E+02 -.898E+02 0.376E+02 -.197E+01 0.544E+01 -.439E+01 -.476E-04 0.165E-03 -.697E-04 ----------------------------------------------------------------------------------------------- 0.352E+02 -.578E+02 -.319E+02 0.298E-12 -.142E-12 0.483E-12 -.353E+02 0.578E+02 0.319E+02 0.100E-02 -.480E-02 -.789E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54628 10.52655 4.96730 0.027709 -0.008129 -0.011591 8.10679 7.92346 4.23449 0.002397 -0.012897 0.012883 4.20065 9.10163 3.48644 0.001754 -0.001341 -0.005404 19.26512 12.79173 7.22053 0.249519 0.129163 0.047934 16.45250 11.66281 7.30576 -0.460735 0.206906 -0.056069 17.76063 15.53275 7.22128 -0.006948 -0.017560 -0.001443 8.16527 9.78722 4.34125 0.012777 -0.003605 -0.005436 5.14664 10.69642 3.75183 0.006290 -0.031803 0.011236 10.91044 10.76890 5.48004 -0.032753 0.102232 -0.036457 13.53870 9.45412 5.46364 0.439650 0.200812 0.095280 11.33607 8.43086 7.35378 0.038779 -0.137650 -0.085339 18.09864 11.51998 6.51845 0.425050 0.130539 -0.252834 19.18894 14.52286 6.55088 -0.038353 0.020781 -0.067684 18.98015 8.45915 6.45125 0.119610 0.073508 -0.004093 17.04325 6.42514 5.39479 -0.118003 0.197556 -0.019561 16.87644 7.35183 8.30960 0.140139 -0.051096 0.267437 8.54279 10.44669 2.87314 -0.014788 0.002491 -0.026162 9.36614 10.19435 5.40371 -0.083935 -0.023322 -0.008564 5.88198 11.21431 2.33882 -0.013365 0.022076 -0.022880 4.08678 11.91630 4.15711 -0.032987 0.028240 0.016268 17.99099 11.68075 4.86354 -0.003544 0.108632 0.249065 18.66547 10.02032 6.86766 0.090217 -0.163807 -0.000793 19.05701 14.30716 4.89195 0.011574 0.007915 0.032806 20.61428 15.35146 6.78503 0.042314 -0.000109 -0.026600 11.94665 9.51036 6.10799 -0.421012 -0.127628 0.130817 10.46519 9.18355 8.62937 -0.002527 -0.016060 0.036627 14.11489 11.08737 5.49142 0.232416 0.227402 -0.194589 17.62475 7.41941 6.72558 -0.066427 -0.109920 -0.173566 17.93901 7.72547 9.61759 0.238222 0.053640 0.080385 18.08683 5.17632 4.83164 -0.089723 0.030307 -0.018822 6.19959 9.95358 5.84411 -0.009189 -0.000466 0.007993 6.78343 11.54245 5.32960 -0.000690 0.012097 0.002750 7.77772 10.85045 2.41138 0.013592 -0.008233 0.006465 7.95217 7.46280 5.22151 -0.003911 -0.005154 0.010142 9.05819 7.54148 3.83369 -0.000585 0.004939 -0.000965 7.30355 7.58057 3.56462 -0.002094 0.006341 -0.003099 3.40514 9.22549 2.73539 0.002857 -0.000173 0.003187 3.73433 8.74657 4.41933 0.003125 0.007415 -0.005981 4.87295 8.30536 3.13212 -0.005810 0.001117 0.002261 5.32626 11.67464 1.68979 0.006878 -0.004926 0.010039 3.23471 11.67066 4.54779 0.003707 -0.008141 0.001410 11.40035 11.17000 4.13417 -0.012582 -0.011335 -0.025336 10.87609 11.94574 6.39566 0.010357 -0.002428 0.015657 14.30654 8.44616 6.27680 -0.054566 0.094355 -0.094835 13.65053 9.12684 4.03542 -0.086588 -0.291489 -0.400746 10.39700 7.44540 6.74277 -0.000916 0.005356 0.020349 12.52475 7.74323 7.93458 -0.014875 0.017654 -0.000812 9.51952 9.51333 8.46397 -0.098903 0.028357 -0.014134 10.94510 9.79085 9.28666 0.033862 0.053529 0.068872 14.90607 11.36848 4.90257 -0.253909 -0.222217 -0.207003 14.29078 11.52716 6.38962 -0.416727 0.044604 0.148510 19.13408 12.82053 8.31653 0.011236 -0.011061 -0.027433 20.28396 12.41703 7.03585 0.160508 0.044773 0.006794 18.37339 12.52606 4.53287 -0.092723 -0.128006 0.063173 16.38783 11.44532 8.36799 0.277791 0.135973 0.489862 15.86787 10.87575 6.83736 -0.167006 -0.295755 -0.114798 15.94942 12.62445 7.08818 0.163932 -0.130757 0.125568 17.73731 16.54106 6.77970 0.008549 -0.002131 0.001131 17.82160 15.64315 8.31547 0.000723 0.004618 -0.001066 16.79791 15.05021 6.99309 0.010584 0.005095 0.004471 19.29910 15.05571 4.32354 -0.003940 -0.010614 0.002388 20.62659 16.05154 7.45379 -0.000804 0.034473 0.026754 19.32917 8.36133 4.99866 -0.016897 -0.002013 0.029976 20.15892 8.05587 7.27257 -0.009392 0.005066 -0.006606 15.78457 5.79507 5.88760 0.023131 -0.012556 0.007688 16.79120 7.29117 4.20233 0.025458 -0.048975 0.061323 15.76917 8.33956 8.42039 -0.050314 0.038046 0.002037 16.36703 5.96139 8.49753 -0.007325 0.016083 -0.027265 18.13702 8.70122 9.85034 -0.061139 -0.221520 -0.064304 18.75517 7.14207 9.82321 -0.237763 0.149841 -0.077829 18.82350 5.40114 4.17193 0.100270 0.016414 -0.091194 18.37149 4.42597 5.45078 0.058771 -0.145463 0.081760 ----------------------------------------------------------------------------------- total drift: -0.044249 -0.021131 -0.015747 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1554288742 eV energy without entropy= -383.2053419409 energy(sigma->0) = -383.17206656 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.188 5 0.677 1.531 0.018 2.226 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.319 1.950 9 0.678 0.963 0.268 1.908 10 0.682 0.999 0.245 1.926 11 0.679 0.984 0.237 1.900 12 0.668 0.976 0.345 1.988 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.680 0.980 0.237 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 2.941 0.010 4.195 22 1.234 2.980 0.005 4.219 23 1.242 2.952 0.010 4.203 24 1.245 2.946 0.010 4.201 25 0.974 2.205 0.006 3.186 26 0.963 2.240 0.014 3.218 27 0.973 2.223 0.015 3.211 28 0.975 2.198 0.006 3.179 29 0.961 2.231 0.014 3.206 30 0.964 2.239 0.014 3.218 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 0.151 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 0.159 0.004 0.000 0.163 51 0.163 0.004 0.000 0.167 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 0.164 0.002 0.000 0.166 56 0.164 0.003 0.000 0.167 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 0.155 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 0.151 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 0.159 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.13 55.85 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): 725.740 User time (sec): 655.694 System time (sec): 70.046 Elapsed time (sec): 727.733 Maximum memory used (kb): 1302848. Average memory used (kb): N/A Minor page faults: 374793 Major page faults: 0 Voluntary context switches: 12124