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 02:24:00 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.490- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.606 0.576 0.438- 22 1.65 21 1.65 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 68 1.49 67 1.50 29 1.72 28 1.77 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.602 0.584 0.329- 54 0.98 12 1.65 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.75 9 1.75 11 1.75 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.73 27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77 29 0.601 0.386 0.646- 70 1.01 69 1.01 16 1.72 30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.456 0.264- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.494 0.569 0.321- 27 1.02 51 0.475 0.577 0.424- 27 1.02 52 0.640 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.562- 5 1.10 56 0.529 0.543 0.458- 5 1.10 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.292- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.50 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.01 70 0.628 0.357 0.659- 29 1.01 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.215611640 0.526780330 0.326801870 0.267585660 0.396608000 0.278071320 0.137347880 0.455530050 0.228082490 0.645046910 0.639301750 0.485786720 0.549736560 0.582118880 0.490045290 0.594656670 0.776131920 0.485649780 0.269547240 0.489811330 0.285065040 0.168919820 0.535219770 0.245854640 0.360945820 0.539121370 0.361024290 0.449478570 0.473953700 0.360600730 0.375278600 0.421754650 0.485738220 0.606009650 0.575549920 0.438378250 0.642239580 0.725725690 0.440855090 0.635485830 0.422506150 0.434328300 0.570527910 0.321249670 0.363906890 0.565448900 0.367042850 0.559201380 0.282094550 0.522762980 0.187149200 0.309462470 0.510178910 0.355896570 0.193424050 0.561226140 0.151636320 0.133540600 0.596278390 0.272878690 0.602450270 0.583670680 0.328942160 0.624982980 0.500374260 0.462125630 0.638071650 0.714837680 0.330423430 0.689830290 0.767121550 0.456625020 0.395303250 0.475881310 0.402983050 0.346169860 0.459671650 0.571103930 0.469314890 0.555015440 0.363626980 0.590066370 0.370310210 0.452252070 0.600769680 0.385885950 0.645601910 0.605492320 0.258390210 0.326426050 0.203990200 0.498178980 0.385291980 0.223457380 0.577625470 0.350967040 0.256611750 0.543007630 0.156455170 0.262413010 0.373592500 0.343882110 0.299294160 0.377552140 0.251301900 0.240798810 0.379541360 0.233372380 0.110829980 0.461771080 0.178042670 0.121817980 0.437837110 0.290302300 0.159753760 0.415723520 0.204493730 0.174893950 0.584214000 0.108398200 0.105157580 0.583973060 0.298928500 0.377359030 0.558989690 0.271261330 0.359887630 0.597854590 0.422218930 0.474161440 0.422803710 0.414005720 0.452185830 0.456324710 0.263912740 0.343898490 0.372752820 0.445312210 0.414838170 0.387663030 0.524744110 0.314547890 0.476203680 0.559952360 0.362211400 0.490152280 0.614999180 0.494463240 0.568639080 0.321487220 0.474674010 0.576747790 0.424065350 0.640481700 0.640544480 0.558742760 0.678995020 0.620478580 0.473388000 0.615024920 0.625663010 0.306560840 0.549100550 0.572061190 0.562248520 0.529416680 0.543150140 0.458259920 0.534192230 0.630974440 0.476962230 0.593891170 0.826576630 0.456265580 0.596710360 0.781677630 0.558596740 0.562574030 0.752040060 0.470515990 0.645970100 0.752306240 0.292489340 0.690189150 0.802155630 0.501289170 0.646936070 0.417573790 0.337561280 0.674623640 0.402292470 0.489122770 0.528811830 0.289233630 0.396817560 0.562384950 0.364009130 0.284515860 0.528155200 0.416565450 0.565526260 0.548198010 0.297615790 0.570693080 0.607124490 0.434219050 0.660808960 0.627529830 0.356852660 0.658971820 0.630194780 0.269582760 0.282206350 0.615087000 0.220570590 0.367808660 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) 0.21561164 0.52678033 0.32680187 0.26758566 0.39660800 0.27807132 0.13734788 0.45553005 0.22808249 0.64504691 0.63930175 0.48578672 0.54973656 0.58211888 0.49004529 0.59465667 0.77613192 0.48564978 0.26954724 0.48981133 0.28506504 0.16891982 0.53521977 0.24585464 0.36094582 0.53912137 0.36102429 0.44947857 0.47395370 0.36060073 0.37527860 0.42175465 0.48573822 0.60600965 0.57554992 0.43837825 0.64223958 0.72572569 0.44085509 0.63548583 0.42250615 0.43432830 0.57052791 0.32124967 0.36390689 0.56544890 0.36704285 0.55920138 0.28209455 0.52276298 0.18714920 0.30946247 0.51017891 0.35589657 0.19342405 0.56122614 0.15163632 0.13354060 0.59627839 0.27287869 0.60245027 0.58367068 0.32894216 0.62498298 0.50037426 0.46212563 0.63807165 0.71483768 0.33042343 0.68983029 0.76712155 0.45662502 0.39530325 0.47588131 0.40298305 0.34616986 0.45967165 0.57110393 0.46931489 0.55501544 0.36362698 0.59006637 0.37031021 0.45225207 0.60076968 0.38588595 0.64560191 0.60549232 0.25839021 0.32642605 0.20399020 0.49817898 0.38529198 0.22345738 0.57762547 0.35096704 0.25661175 0.54300763 0.15645517 0.26241301 0.37359250 0.34388211 0.29929416 0.37755214 0.25130190 0.24079881 0.37954136 0.23337238 0.11082998 0.46177108 0.17804267 0.12181798 0.43783711 0.29030230 0.15975376 0.41572352 0.20449373 0.17489395 0.58421400 0.10839820 0.10515758 0.58397306 0.29892850 0.37735903 0.55898969 0.27126133 0.35988763 0.59785459 0.42221893 0.47416144 0.42280371 0.41400572 0.45218583 0.45632471 0.26391274 0.34389849 0.37275282 0.44531221 0.41483817 0.38766303 0.52474411 0.31454789 0.47620368 0.55995236 0.36221140 0.49015228 0.61499918 0.49446324 0.56863908 0.32148722 0.47467401 0.57674779 0.42406535 0.64048170 0.64054448 0.55874276 0.67899502 0.62047858 0.47338800 0.61502492 0.62566301 0.30656084 0.54910055 0.57206119 0.56224852 0.52941668 0.54315014 0.45825992 0.53419223 0.63097444 0.47696223 0.59389117 0.82657663 0.45626558 0.59671036 0.78167763 0.55859674 0.56257403 0.75204006 0.47051599 0.64597010 0.75230624 0.29248934 0.69018915 0.80215563 0.50128917 0.64693607 0.41757379 0.33756128 0.67462364 0.40229247 0.48912277 0.52881183 0.28923363 0.39681756 0.56238495 0.36400913 0.28451586 0.52815520 0.41656545 0.56552626 0.54819801 0.29761579 0.57069308 0.60712449 0.43421905 0.66080896 0.62752983 0.35685266 0.65897182 0.63019478 0.26958276 0.28220635 0.61508700 0.22057059 0.36780866 position of ions in cartesian coordinates (Angst): 6.46834920 10.53560660 4.90202805 8.02756980 7.93216000 4.17106980 4.12043640 9.11060100 3.42123735 19.35140730 12.78603500 7.28680080 16.49209680 11.64237760 7.35067935 17.83970010 15.52263840 7.28474670 8.08641720 9.79622660 4.27597560 5.06759460 10.70439540 3.68781960 10.82837460 10.78242740 5.41536435 13.48435710 9.47907400 5.40901095 11.25835800 8.43509300 7.28607330 18.18028950 11.51099840 6.57567375 19.26718740 14.51451380 6.61282635 19.06457490 8.45012300 6.51492450 17.11583730 6.42499340 5.45860335 16.96346700 7.34085700 8.38802070 8.46283650 10.45525960 2.80723800 9.28387410 10.20357820 5.33844855 5.80272150 11.22452280 2.27454480 4.00621800 11.92556780 4.09318035 18.07350810 11.67341360 4.93413240 18.74948940 10.00748520 6.93188445 19.14214950 14.29675360 4.95635145 20.69490870 15.34243100 6.84937530 11.85909750 9.51762620 6.04474575 10.38509580 9.19343300 8.56655895 14.07944670 11.10030880 5.45440470 17.70199110 7.40620420 6.78378105 18.02309040 7.71771900 9.68402865 18.16476960 5.16780420 4.89639075 6.11970600 9.96357960 5.77937970 6.70372140 11.55250940 5.26450560 7.69835250 10.86015260 2.34682755 7.87239030 7.47185000 5.15823165 8.97882480 7.55104280 3.76952850 7.22396430 7.59082720 3.50058570 3.32489940 9.23542160 2.67064005 3.65453940 8.75674220 4.35453450 4.79261280 8.31447040 3.06740595 5.24681850 11.68428000 1.62597300 3.15472740 11.67946120 4.48392750 11.32077090 11.17979380 4.06891995 10.79662890 11.95709180 6.33328395 14.22484320 8.45607420 6.21008580 13.56557490 9.12649420 3.95869110 10.31695470 7.45505640 6.67968315 12.44514510 7.75326060 7.87116165 9.43643670 9.52407360 8.39928540 10.86634200 9.80304560 9.22498770 14.83389720 11.37278160 4.82230830 14.24022030 11.53495580 6.36098025 19.21445100 12.81088960 8.38114140 20.36985060 12.40957160 7.10082000 18.45074760 12.51326020 4.59841260 16.47301650 11.44122380 8.43372780 15.88250040 10.86300280 6.87389880 16.02576690 12.61948880 7.15443345 17.81673510 16.53153260 6.84398370 17.90131080 15.63355260 8.37895110 16.87722090 15.04080120 7.05773985 19.37910300 15.04612480 4.38734010 20.70567450 16.04311260 7.51933755 19.40808210 8.35147580 5.06341920 20.23870920 8.04584940 7.33684155 15.86435490 5.78467260 5.95226340 16.87154850 7.28018260 4.26773790 15.84465600 8.33130900 8.48289390 16.44594030 5.95231580 8.56039620 18.21373470 8.68438100 9.91213440 18.82589490 7.13705320 9.88457730 18.90584340 5.39165520 4.23309525 18.45261000 4.41141180 5.51712990 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2395 Maximum index for augmentation-charges 1425 (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) : 0.1451073E+04 (-0.4422513E+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 = 14852.99933744 -Hartree energ DENC = -20368.87196820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23750139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00257757 eigenvalues EBANDS = -1103.13933445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.07291078 eV energy without entropy = 1451.07548836 energy(sigma->0) = 1451.07376997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223484E+04 (-0.1147240E+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 = 14852.99933744 -Hartree energ DENC = -20368.87196820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23750139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05690202 eigenvalues EBANDS = -2326.68240324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.58932159 eV energy without entropy = 227.53241956 energy(sigma->0) = 227.57035425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5930124E+03 (-0.5897160E+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 = 14852.99933744 -Hartree energ DENC = -20368.87196820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23750139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02908053 eigenvalues EBANDS = -2919.66695997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.42305664 eV energy without entropy = -365.45213717 energy(sigma->0) = -365.43275015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6779864E+02 (-0.6754412E+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 = 14852.99933744 -Hartree energ DENC = -20368.87196820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23750139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03840987 eigenvalues EBANDS = -2987.47492601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.22169333 eV energy without entropy = -433.26010320 energy(sigma->0) = -433.23449662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483787E+01 (-0.1481314E+01) number of electron 183.9999999 magnetization augmentation part 8.2876490 magnetization Broyden mixing: rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -20368.87196820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23750139 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03887462 eigenvalues EBANDS = -2988.95917777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.70548033 eV energy without entropy = -434.74435496 energy(sigma->0) = -434.71843854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583492E+02 (-0.1484346E+02) number of electron 183.9999995 magnetization augmentation part 6.3909050 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01 rms(prec ) = 0.21205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -20797.23594554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.49417094 PAW double counting = 10133.69691057 -9988.21225483 entropy T*S EENTRO = 0.03806723 eigenvalues EBANDS = -2534.89255085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.87055944 eV energy without entropy = -388.90862667 energy(sigma->0) = -388.88324852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3441278E+01 (-0.1311796E+01) number of electron 183.9999996 magnetization augmentation part 6.1006021 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -20939.88853010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.66110964 PAW double counting = 15046.04679926 -14901.28531149 entropy T*S EENTRO = 0.01817187 eigenvalues EBANDS = -2396.22256337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42928116 eV energy without entropy = -385.44745303 energy(sigma->0) = -385.43533845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474976E+01 (-0.1822771E+00) number of electron 183.9999996 magnetization augmentation part 6.1947563 magnetization Broyden mixing: rms(total) = 0.42494E+00 rms(broyden)= 0.42490E+00 rms(prec ) = 0.44413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 2.2833 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21013.84976805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.64464516 PAW double counting = 17283.05417586 -17138.50730151 entropy T*S EENTRO = 0.04372052 eigenvalues EBANDS = -2324.58082048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.95430547 eV energy without entropy = -383.99802599 energy(sigma->0) = -383.96887898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5419700E+00 (-0.9818914E-01) number of electron 183.9999997 magnetization augmentation part 6.1689396 magnetization Broyden mixing: rms(total) = 0.97797E-01 rms(broyden)= 0.97697E-01 rms(prec ) = 0.11805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 2.3168 1.0042 1.0042 1.0343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21098.57010333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81916612 PAW double counting = 18969.88582151 -18825.64577759 entropy T*S EENTRO = 0.02591286 eigenvalues EBANDS = -2243.16839804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41233543 eV energy without entropy = -383.43824829 energy(sigma->0) = -383.42097305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5930525E-01 (-0.9995005E-02) number of electron 183.9999997 magnetization augmentation part 6.1573762 magnetization Broyden mixing: rms(total) = 0.79766E-01 rms(broyden)= 0.79726E-01 rms(prec ) = 0.97095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 2.2844 1.2662 0.9285 1.0300 1.0300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21118.07795603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34320666 PAW double counting = 19043.99377554 -18899.72569647 entropy T*S EENTRO = 0.03556241 eigenvalues EBANDS = -2224.16296533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35303018 eV energy without entropy = -383.38859259 energy(sigma->0) = -383.36488432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3126546E-01 (-0.1260303E-01) number of electron 183.9999997 magnetization augmentation part 6.1556981 magnetization Broyden mixing: rms(total) = 0.71863E-01 rms(broyden)= 0.71738E-01 rms(prec ) = 0.86221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 2.0213 2.0213 1.0970 1.0970 0.6658 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21132.91437463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57726380 PAW double counting = 19038.85736926 -18894.52867679 entropy T*S EENTRO = 0.04000880 eigenvalues EBANDS = -2209.59439819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32176472 eV energy without entropy = -383.36177351 energy(sigma->0) = -383.33510098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2308015E-01 (-0.2811719E-02) number of electron 183.9999996 magnetization augmentation part 6.1553164 magnetization Broyden mixing: rms(total) = 0.49165E-01 rms(broyden)= 0.49102E-01 rms(prec ) = 0.61973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 2.1958 2.1958 1.0825 1.0825 0.7627 0.7627 0.5046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21147.80474951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81549705 PAW double counting = 19021.88598271 -18877.50904676 entropy T*S EENTRO = 0.03956757 eigenvalues EBANDS = -2194.96697865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29868457 eV energy without entropy = -383.33825214 energy(sigma->0) = -383.31187376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6941829E-02 (-0.2368862E-02) number of electron 183.9999997 magnetization augmentation part 6.1543384 magnetization Broyden mixing: rms(total) = 0.35190E-01 rms(broyden)= 0.35049E-01 rms(prec ) = 0.47518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 2.5692 2.5692 1.1191 1.1191 1.0045 0.6627 0.6627 0.4327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21158.12169581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98972606 PAW double counting = 19018.38160480 -18873.98772931 entropy T*S EENTRO = 0.04079363 eigenvalues EBANDS = -2184.83548515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29174274 eV energy without entropy = -383.33253637 energy(sigma->0) = -383.30534062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4134932E-02 (-0.1139204E-02) number of electron 183.9999996 magnetization augmentation part 6.1503740 magnetization Broyden mixing: rms(total) = 0.55767E-01 rms(broyden)= 0.55615E-01 rms(prec ) = 0.64625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 2.7733 2.6285 1.1362 1.1362 0.9463 0.8959 0.8959 0.4804 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21174.29363219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24487386 PAW double counting = 19013.43333641 -18869.00913425 entropy T*S EENTRO = 0.04062510 eigenvalues EBANDS = -2168.94471977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28760781 eV energy without entropy = -383.32823291 energy(sigma->0) = -383.30114951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5191189E-04 (-0.4548459E-02) number of electron 183.9999997 magnetization augmentation part 6.1499282 magnetization Broyden mixing: rms(total) = 0.13918E-01 rms(broyden)= 0.13645E-01 rms(prec ) = 0.21393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 3.4396 2.5191 1.2346 1.2346 1.0822 0.8620 0.8620 0.8940 0.4960 0.3417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21183.24203810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34798084 PAW double counting = 19000.83168107 -18856.39867192 entropy T*S EENTRO = 0.03961268 eigenvalues EBANDS = -2160.10726732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28765972 eV energy without entropy = -383.32727240 energy(sigma->0) = -383.30086395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9859852E-02 (-0.5064435E-03) number of electron 183.9999997 magnetization augmentation part 6.1489552 magnetization Broyden mixing: rms(total) = 0.95731E-02 rms(broyden)= 0.95689E-02 rms(prec ) = 0.14148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 4.1989 2.5158 1.9946 1.2424 0.9134 0.9134 1.0547 1.0547 0.7690 0.4981 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21194.55523784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44315825 PAW double counting = 18975.42868489 -18830.98452440 entropy T*S EENTRO = 0.03944025 eigenvalues EBANDS = -2148.91008375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29751957 eV energy without entropy = -383.33695983 energy(sigma->0) = -383.31066632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1338969E-01 (-0.4166531E-03) number of electron 183.9999997 magnetization augmentation part 6.1487865 magnetization Broyden mixing: rms(total) = 0.57096E-02 rms(broyden)= 0.57068E-02 rms(prec ) = 0.80365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 5.3231 2.4853 2.4853 1.1198 1.1072 1.1072 0.9711 0.9711 0.8238 0.8238 0.4939 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21203.64769215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49438436 PAW double counting = 18961.62444730 -18817.17792716 entropy T*S EENTRO = 0.03943009 eigenvalues EBANDS = -2139.88459474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31090926 eV energy without entropy = -383.35033935 energy(sigma->0) = -383.32405262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8456749E-02 (-0.1351142E-03) number of electron 183.9999997 magnetization augmentation part 6.1494902 magnetization Broyden mixing: rms(total) = 0.55974E-02 rms(broyden)= 0.55917E-02 rms(prec ) = 0.66861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 5.3899 2.5042 2.5042 1.1195 1.1195 1.1079 1.1079 1.0264 0.8465 0.8465 0.7064 0.4958 0.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21207.44732306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50606726 PAW double counting = 18961.52386002 -18817.07578797 entropy T*S EENTRO = 0.03948745 eigenvalues EBANDS = -2136.10671274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31936601 eV energy without entropy = -383.35885346 energy(sigma->0) = -383.33252849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4518982E-02 (-0.2489101E-04) number of electron 183.9999997 magnetization augmentation part 6.1489596 magnetization Broyden mixing: rms(total) = 0.54863E-02 rms(broyden)= 0.54835E-02 rms(prec ) = 0.64686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5822 6.2181 2.8828 2.4852 1.3513 1.3513 1.3402 1.1020 1.1020 0.8785 0.8785 0.8628 0.8628 0.4941 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21208.14838282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50588643 PAW double counting = 18968.74252841 -18824.29540666 entropy T*S EENTRO = 0.03953272 eigenvalues EBANDS = -2135.40908610 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32388499 eV energy without entropy = -383.36341771 energy(sigma->0) = -383.33706257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8269927E-02 (-0.7290512E-04) number of electron 183.9999997 magnetization augmentation part 6.1489315 magnetization Broyden mixing: rms(total) = 0.27952E-02 rms(broyden)= 0.27781E-02 rms(prec ) = 0.34135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6126 6.7512 3.1571 2.2507 2.2507 1.1256 1.1256 1.1566 1.1566 0.9205 0.9205 0.9627 0.7888 0.7888 0.4938 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21209.61604806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49330975 PAW double counting = 18977.73651270 -18833.28804576 entropy T*S EENTRO = 0.03940551 eigenvalues EBANDS = -2133.93833209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33215492 eV energy without entropy = -383.37156043 energy(sigma->0) = -383.34529009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3234881E-02 (-0.1939592E-04) number of electron 183.9999997 magnetization augmentation part 6.1487219 magnetization Broyden mixing: rms(total) = 0.30939E-02 rms(broyden)= 0.30924E-02 rms(prec ) = 0.34844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6266 6.9611 3.4158 2.3567 2.3567 1.2516 1.2516 1.0435 1.0435 1.0763 1.0763 0.8444 0.8444 0.8343 0.8343 0.4939 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.07098048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48892243 PAW double counting = 18979.74583040 -18835.29693132 entropy T*S EENTRO = 0.03936696 eigenvalues EBANDS = -2133.48264082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33538980 eV energy without entropy = -383.37475676 energy(sigma->0) = -383.34851212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2046553E-02 (-0.1432232E-04) number of electron 183.9999997 magnetization augmentation part 6.1486227 magnetization Broyden mixing: rms(total) = 0.16002E-02 rms(broyden)= 0.15886E-02 rms(prec ) = 0.18895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6368 7.2938 3.6840 2.3767 2.3767 1.3195 1.3195 1.0431 1.0431 1.0676 0.9735 0.9735 0.9476 0.9476 0.8128 0.8128 0.4938 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.26930116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48541066 PAW double counting = 18979.53174828 -18835.08311175 entropy T*S EENTRO = 0.03941546 eigenvalues EBANDS = -2133.28264088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33743635 eV energy without entropy = -383.37685182 energy(sigma->0) = -383.35057484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1053105E-02 (-0.3742336E-05) number of electron 183.9999997 magnetization augmentation part 6.1485831 magnetization Broyden mixing: rms(total) = 0.15599E-02 rms(broyden)= 0.15582E-02 rms(prec ) = 0.18071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6733 7.6656 4.1442 2.4255 2.4255 1.3904 1.3904 0.9910 0.9910 1.2488 1.1701 1.1701 0.8781 0.8781 0.9057 0.8050 0.8050 0.4938 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.42063955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48440486 PAW double counting = 18978.59933892 -18834.15084826 entropy T*S EENTRO = 0.03939497 eigenvalues EBANDS = -2133.13118345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33848946 eV energy without entropy = -383.37788443 energy(sigma->0) = -383.35162112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8002968E-03 (-0.2958736E-05) number of electron 183.9999997 magnetization augmentation part 6.1485983 magnetization Broyden mixing: rms(total) = 0.66787E-03 rms(broyden)= 0.66635E-03 rms(prec ) = 0.81975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7331 8.1617 4.6363 2.5797 2.5797 1.5798 1.5798 1.2597 1.2597 1.0092 1.0092 1.0804 1.0804 0.8931 0.8931 0.9087 0.7924 0.7924 0.4938 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.51254495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48307544 PAW double counting = 18978.16144388 -18833.71300545 entropy T*S EENTRO = 0.03937688 eigenvalues EBANDS = -2133.03867859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33928976 eV energy without entropy = -383.37866664 energy(sigma->0) = -383.35241538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5430470E-03 (-0.2813321E-05) number of electron 183.9999997 magnetization augmentation part 6.1487044 magnetization Broyden mixing: rms(total) = 0.49994E-03 rms(broyden)= 0.49632E-03 rms(prec ) = 0.56970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 8.1912 4.8608 2.5676 2.5676 1.3067 1.3067 1.4475 1.3846 1.3846 1.0151 1.0151 0.3403 0.4938 0.9179 0.9179 0.9472 0.9472 0.8946 0.7863 0.7863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.55742367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48206111 PAW double counting = 18977.29993821 -18832.85133438 entropy T*S EENTRO = 0.03935932 eigenvalues EBANDS = -2132.99347643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33983280 eV energy without entropy = -383.37919213 energy(sigma->0) = -383.35295258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.1096509E-03 (-0.2263497E-06) number of electron 183.9999997 magnetization augmentation part 6.1486673 magnetization Broyden mixing: rms(total) = 0.31349E-03 rms(broyden)= 0.31343E-03 rms(prec ) = 0.37747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 8.3727 5.1954 2.7135 2.7135 1.6705 1.4556 1.4556 1.3447 1.3447 1.2386 1.0318 1.0318 1.0347 1.0347 0.8945 0.8945 0.3403 0.4938 0.8645 0.7799 0.7799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.57077728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48243735 PAW double counting = 18977.64425476 -18833.19582998 entropy T*S EENTRO = 0.03935534 eigenvalues EBANDS = -2132.98042568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33994245 eV energy without entropy = -383.37929779 energy(sigma->0) = -383.35306090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1741623E-03 (-0.8103214E-06) number of electron 183.9999997 magnetization augmentation part 6.1485996 magnetization Broyden mixing: rms(total) = 0.32722E-03 rms(broyden)= 0.32676E-03 rms(prec ) = 0.35870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7518 8.4944 5.5189 3.0988 2.5158 2.2016 1.4596 1.4596 1.4631 1.0631 1.0631 0.3403 0.9960 0.9960 0.4938 1.0594 1.0594 1.0752 0.8680 0.8680 0.8688 0.7887 0.7887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.59250872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48269385 PAW double counting = 18977.52746162 -18833.07908172 entropy T*S EENTRO = 0.03935173 eigenvalues EBANDS = -2132.95907641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34011662 eV energy without entropy = -383.37946834 energy(sigma->0) = -383.35323386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5455179E-04 (-0.1681091E-06) number of electron 183.9999997 magnetization augmentation part 6.1486100 magnetization Broyden mixing: rms(total) = 0.22521E-03 rms(broyden)= 0.22519E-03 rms(prec ) = 0.24869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7595 8.5802 5.7489 3.2830 2.5465 2.3535 1.1811 1.1811 1.3540 1.3540 1.4254 1.4254 0.9826 0.9826 0.3403 1.0618 1.0618 0.4938 0.8914 0.8914 0.9118 0.7870 0.7870 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.59306703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48242536 PAW double counting = 18977.30309750 -18832.85465217 entropy T*S EENTRO = 0.03935151 eigenvalues EBANDS = -2132.95836937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34017117 eV energy without entropy = -383.37952267 energy(sigma->0) = -383.35328834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3979246E-04 (-0.2438814E-06) number of electron 183.9999997 magnetization augmentation part 6.1486568 magnetization Broyden mixing: rms(total) = 0.13655E-03 rms(broyden)= 0.13633E-03 rms(prec ) = 0.15374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 8.6265 6.0970 3.6295 2.4191 2.4191 2.0801 1.1125 1.1125 1.2532 1.2532 1.3007 1.3007 0.9931 0.9931 0.3403 0.4938 1.0135 1.0135 0.8906 0.8906 0.9447 0.8400 0.7847 0.7847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.59581841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48221660 PAW double counting = 18977.30370147 -18832.85519055 entropy T*S EENTRO = 0.03935093 eigenvalues EBANDS = -2132.95551404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34021096 eV energy without entropy = -383.37956189 energy(sigma->0) = -383.35332794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2230393E-04 (-0.8484990E-07) number of electron 183.9999997 magnetization augmentation part 6.1486511 magnetization Broyden mixing: rms(total) = 0.97494E-04 rms(broyden)= 0.97327E-04 rms(prec ) = 0.11121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 8.6847 6.3286 3.8292 2.5759 2.5759 2.1518 1.4058 1.4058 1.0904 1.0904 1.2743 1.2743 0.9986 0.9986 0.3403 1.0599 1.0599 0.4938 0.8894 0.8894 0.9573 0.8701 0.8701 0.7843 0.7843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.60270641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48232641 PAW double counting = 18977.47444046 -18833.02595282 entropy T*S EENTRO = 0.03934835 eigenvalues EBANDS = -2132.94873229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34023326 eV energy without entropy = -383.37958161 energy(sigma->0) = -383.35334938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1513985E-04 (-0.5965740E-07) number of electron 183.9999997 magnetization augmentation part 6.1486482 magnetization Broyden mixing: rms(total) = 0.12118E-03 rms(broyden)= 0.12111E-03 rms(prec ) = 0.13350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7921 8.7461 6.5516 4.0505 2.5359 2.5359 2.0299 2.0299 1.0869 1.0869 1.2326 1.2326 1.2920 1.2920 1.0185 1.0185 0.3403 0.4938 0.9890 0.9890 0.8922 0.8922 0.9293 0.9293 0.8337 0.7824 0.7824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.60668329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48231159 PAW double counting = 18977.51507420 -18833.06659519 entropy T*S EENTRO = 0.03934737 eigenvalues EBANDS = -2132.94474612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34024840 eV energy without entropy = -383.37959578 energy(sigma->0) = -383.35336420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7577773E-05 (-0.2884143E-07) number of electron 183.9999997 magnetization augmentation part 6.1486482 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.99933744 -Hartree energ DENC = -21210.61092185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48236393 PAW double counting = 18977.41937767 -18832.97090494 entropy T*S EENTRO = 0.03934783 eigenvalues EBANDS = -2132.94056167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34025598 eV energy without entropy = -383.37960382 energy(sigma->0) = -383.35337193 -------------------------------------------------------------------------------------------------------- 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 -57.5473 2 -57.3803 3 -57.9425 4 -57.6622 5 -57.5371 6 -58.0458 7 -93.0166 8 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-24.0150 2.00000 7 -23.7280 2.00000 8 -23.4816 2.00000 9 -20.6541 2.00000 10 -20.4873 2.00000 11 -20.3523 2.00000 12 -20.2694 2.00000 13 -19.5664 2.00000 14 -19.4716 2.00000 15 -17.3404 2.00000 16 -17.1980 2.00000 17 -16.8574 2.00000 18 -16.6647 2.00000 19 -16.4499 2.00000 20 -16.2359 2.00000 21 -13.7538 2.00000 22 -13.5587 2.00000 23 -13.4083 2.00000 24 -13.1825 2.00000 25 -12.8153 2.00000 26 -12.7546 2.00000 27 -12.5892 2.00000 28 -12.4818 2.00000 29 -12.2986 2.00000 30 -12.0826 2.00000 31 -11.7684 2.00000 32 -11.5884 2.00000 33 -11.5633 2.00000 34 -11.3482 2.00000 35 -11.2748 2.00000 36 -11.2018 2.00000 37 -10.6140 2.00000 38 -10.4771 2.00000 39 -10.2910 2.00000 40 -10.1437 2.00000 41 -10.0519 2.00000 42 -9.8943 2.00000 43 -9.8807 2.00000 44 -9.7566 2.00000 45 -9.6859 2.00000 46 -9.6694 2.00000 47 -9.5397 2.00000 48 -9.5125 2.00000 49 -9.4197 2.00000 50 -9.3821 2.00000 51 -9.3098 2.00000 52 -9.2827 2.00000 53 -9.1514 2.00000 54 -9.0641 2.00000 55 -9.0345 2.00000 56 -8.8775 2.00000 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-.193E+01 0.534E+01 -.428E+01 0.978E-05 -.120E-04 0.564E-04 ----------------------------------------------------------------------------------------------- 0.378E+02 -.568E+02 -.330E+02 -.142E-12 0.142E-13 0.675E-12 -.378E+02 0.567E+02 0.330E+02 0.266E-03 -.153E-03 -.440E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46835 10.53561 4.90203 -0.006023 0.002540 0.003928 8.02757 7.93216 4.17107 -0.002778 -0.001026 0.002339 4.12044 9.11060 3.42124 0.002783 0.006191 -0.002028 19.35141 12.78604 7.28680 0.067972 -0.002457 -0.008157 16.49210 11.64238 7.35068 0.071861 -0.181258 0.114072 17.83970 15.52264 7.28475 -0.001077 0.008606 -0.004488 8.08642 9.79623 4.27598 -0.017178 -0.016479 -0.022175 5.06759 10.70440 3.68782 -0.002340 0.012093 -0.005092 10.82837 10.78243 5.41536 0.002050 -0.033945 0.015715 13.48436 9.47907 5.40901 -0.178244 0.081975 -0.154391 11.25836 8.43509 7.28607 -0.044404 0.046778 0.037410 18.18029 11.51100 6.57567 -0.075075 0.002641 0.214087 19.26719 14.51451 6.61283 0.059434 0.046848 0.011279 19.06457 8.45012 6.51492 -0.067332 -0.054763 -0.063812 17.11584 6.42499 5.45860 0.064478 -0.193329 -0.047690 16.96347 7.34086 8.38802 -0.220252 -0.003460 -0.360721 8.46284 10.45526 2.80724 0.007995 -0.014332 -0.009369 9.28387 10.20358 5.33845 -0.014594 0.027630 0.014205 5.80272 11.22452 2.27454 -0.002944 -0.001266 0.012768 4.00622 11.92557 4.09318 0.011065 -0.000150 -0.003403 18.07351 11.67341 4.93413 -0.030606 -0.023932 -0.029532 18.74949 10.00749 6.93188 0.054125 0.038432 0.010765 19.14215 14.29675 4.95635 0.007313 -0.006134 -0.015804 20.69491 15.34243 6.84938 -0.007511 0.037257 0.008922 11.85910 9.51763 6.04475 0.145665 0.000060 -0.104090 10.38510 9.19343 8.56656 -0.020448 0.002068 0.010225 14.07945 11.10031 5.45440 -0.033243 0.053860 -0.072467 17.70199 7.40620 6.78378 0.058320 0.123130 0.280763 18.02309 7.71772 9.68403 -0.109275 -0.037530 -0.013372 18.16477 5.16780 4.89639 0.028378 0.008407 0.008627 6.11971 9.96358 5.77938 0.002541 0.003616 -0.003176 6.70372 11.55251 5.26451 -0.000932 -0.005623 -0.006652 7.69835 10.86015 2.34683 -0.008942 0.002706 -0.007544 7.87239 7.47185 5.15823 -0.001025 -0.003781 0.006380 8.97882 7.55104 3.76953 0.001564 -0.001319 0.001135 7.22396 7.59083 3.50059 0.000652 0.000950 0.000618 3.32490 9.23542 2.67064 -0.000046 -0.000035 -0.000825 3.65454 8.75674 4.35453 -0.001201 0.001864 -0.002228 4.79261 8.31447 3.06741 -0.003808 -0.007613 -0.002692 5.24682 11.68428 1.62597 -0.007786 0.005935 -0.004988 3.15473 11.67946 4.48393 -0.013790 -0.014941 0.009727 11.32077 11.17979 4.06892 -0.012216 0.002115 -0.016813 10.79663 11.95709 6.33328 -0.003387 0.013153 0.005893 14.22484 8.45607 6.21009 0.032203 -0.003369 0.007836 13.56557 9.12649 3.95869 -0.049498 -0.097060 0.024227 10.31695 7.45506 6.67968 -0.037303 -0.053661 0.003549 12.44515 7.75326 7.87116 0.016162 -0.014905 0.011228 9.43644 9.52407 8.39929 0.039546 -0.011252 0.009959 10.86634 9.80305 9.22499 -0.021847 -0.010750 -0.017805 14.83390 11.37278 4.82231 -0.087922 -0.057988 -0.042722 14.24022 11.53496 6.36098 -0.181208 0.036365 -0.074326 19.21445 12.81089 8.38114 0.028363 0.003712 0.003201 20.36985 12.40957 7.10082 0.130080 0.043582 0.016171 18.45075 12.51326 4.59841 -0.000935 0.038391 -0.021266 16.47302 11.44122 8.43373 0.135160 0.112828 -0.040225 15.88250 10.86300 6.87390 0.029193 0.005896 0.098227 16.02577 12.61949 7.15443 0.002037 0.006404 0.045435 17.81674 16.53153 6.84398 0.003611 -0.007748 0.000333 17.90131 15.63355 8.37895 0.005790 -0.001355 -0.004030 16.87722 15.04080 7.05774 -0.012533 -0.003740 -0.001748 19.37910 15.04612 4.38734 0.001117 -0.001253 -0.005313 20.70567 16.04311 7.51934 -0.001546 -0.009486 -0.015414 19.40808 8.35148 5.06342 0.012115 -0.002302 -0.000233 20.23871 8.04585 7.33684 0.029459 -0.018012 0.026797 15.86435 5.78467 5.95226 -0.018975 0.001525 0.010181 16.87155 7.28018 4.26774 -0.012002 0.044230 -0.047253 15.84466 8.33131 8.48289 0.076599 -0.054429 0.030275 16.44594 5.95232 8.56040 0.019363 0.004317 0.031112 18.21373 8.68438 9.91213 0.038814 0.230288 0.076427 18.82589 7.13705 9.88458 0.222803 -0.156600 0.076603 18.90584 5.39166 4.23310 -0.066998 -0.023851 0.061637 18.45261 4.41141 5.51713 -0.031387 0.074743 -0.070217 ----------------------------------------------------------------------------------- total drift: -0.017759 -0.036785 -0.020263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3402559822 eV energy without entropy= -383.3796038170 energy(sigma->0) = -383.35337193 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.499 0.013 2.185 5 0.674 1.511 0.017 2.202 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.962 8 0.672 0.958 0.317 1.948 9 0.678 0.961 0.266 1.905 10 0.679 0.985 0.238 1.902 11 0.680 0.984 0.237 1.900 12 0.667 0.967 0.340 1.974 13 0.672 0.960 0.319 1.951 14 0.674 0.967 0.275 1.915 15 0.679 0.982 0.237 1.898 16 0.680 0.979 0.235 1.893 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.979 0.005 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.234 0.014 3.211 27 0.969 2.230 0.014 3.214 28 0.974 2.194 0.006 3.175 29 0.963 2.246 0.014 3.223 30 0.963 2.230 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.167 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 701.022 User time (sec): 633.119 System time (sec): 67.903 Elapsed time (sec): 704.214 Maximum memory used (kb): 1305124. Average memory used (kb): N/A Minor page faults: 374998 Major page faults: 0 Voluntary context switches: 12719