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 06:03:16 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.505- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.73 28 1.76 17 0.271 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.613 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76 29 0.611 0.384 0.662- 70 1.02 69 1.02 16 1.73 30 0.616 0.256 0.343- 71 1.02 72 1.02 15 1.73 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.255- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.49 45 0.442 0.459 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.389 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.323- 21 0.98 55 0.558 0.570 0.577- 5 1.10 56 0.537 0.542 0.473- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.583- 16 1.49 68 0.559 0.295 0.588- 16 1.49 69 0.617 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.640 0.268 0.299- 30 1.02 72 0.625 0.218 0.384- 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) 0.205126140 0.528944290 0.309659510 0.257004270 0.398542850 0.261411130 0.126772800 0.457449510 0.211212210 0.655203000 0.637292710 0.502620830 0.558734420 0.579401400 0.505249880 0.605106990 0.774456370 0.502850850 0.258973710 0.491696840 0.268245080 0.158336300 0.537157260 0.228894980 0.350613700 0.541143300 0.344374310 0.439607570 0.476092370 0.344326810 0.365123760 0.423939980 0.468801890 0.615683860 0.573308420 0.455430800 0.652639930 0.723906800 0.457900780 0.646056230 0.420808380 0.451644130 0.581310910 0.319325300 0.380857580 0.575867870 0.364881460 0.575128410 0.271496130 0.524010080 0.169925750 0.299254170 0.511930770 0.338734300 0.182645590 0.562683930 0.134346100 0.123118980 0.598233210 0.256552380 0.612678670 0.581793920 0.345786450 0.635720060 0.498760100 0.479268080 0.648391030 0.712970320 0.347359760 0.700155160 0.765654510 0.473032870 0.385417970 0.478300650 0.385982120 0.335626460 0.461270900 0.554101840 0.461599820 0.555765460 0.350350030 0.600802290 0.368421920 0.469265600 0.611430820 0.384033210 0.662008160 0.615670520 0.256343530 0.342631980 0.193538710 0.500296740 0.368086780 0.213125190 0.579775360 0.333575130 0.246294320 0.544931470 0.139154840 0.251789940 0.375152270 0.326935460 0.288688410 0.379328290 0.234736090 0.230242320 0.381665890 0.216555310 0.100344140 0.463901370 0.160979820 0.111131300 0.439811690 0.273357460 0.149171330 0.417602060 0.187612610 0.164129940 0.586235510 0.091543850 0.094679550 0.585714510 0.282313580 0.367018860 0.561192480 0.254782020 0.349406930 0.599798790 0.405319310 0.463595170 0.423767230 0.396886230 0.441705150 0.458664570 0.247816700 0.333721700 0.374820990 0.428177940 0.404575360 0.389489040 0.507731750 0.304079540 0.477782530 0.542624330 0.351419050 0.492210320 0.597789410 0.484730140 0.570807810 0.304912160 0.467108000 0.578407750 0.409973070 0.651152300 0.638680390 0.575690160 0.689354800 0.618953860 0.490012350 0.625443010 0.623740810 0.323477390 0.558490830 0.569932970 0.577495740 0.537073620 0.542026970 0.473342770 0.544060460 0.629074620 0.493486600 0.604361690 0.824806280 0.473172890 0.607127140 0.780071790 0.575813980 0.573019010 0.750352390 0.487699300 0.656535340 0.750308580 0.309322370 0.700614380 0.800318110 0.518032810 0.657447250 0.415685060 0.354545240 0.685272280 0.400444820 0.506450400 0.539332740 0.287889430 0.413806060 0.572945140 0.362414780 0.301318960 0.538542330 0.413948460 0.582766550 0.559027050 0.295175400 0.587802250 0.617452910 0.432654090 0.677729350 0.638209360 0.354921040 0.676356920 0.640354820 0.267556140 0.298765690 0.625197220 0.218470490 0.383901860 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) 0.20512614 0.52894429 0.30965951 0.25700427 0.39854285 0.26141113 0.12677280 0.45744951 0.21121221 0.65520300 0.63729271 0.50262083 0.55873442 0.57940140 0.50524988 0.60510699 0.77445637 0.50285085 0.25897371 0.49169684 0.26824508 0.15833630 0.53715726 0.22889498 0.35061370 0.54114330 0.34437431 0.43960757 0.47609237 0.34432681 0.36512376 0.42393998 0.46880189 0.61568386 0.57330842 0.45543080 0.65263993 0.72390680 0.45790078 0.64605623 0.42080838 0.45164413 0.58131091 0.31932530 0.38085758 0.57586787 0.36488146 0.57512841 0.27149613 0.52401008 0.16992575 0.29925417 0.51193077 0.33873430 0.18264559 0.56268393 0.13434610 0.12311898 0.59823321 0.25655238 0.61267867 0.58179392 0.34578645 0.63572006 0.49876010 0.47926808 0.64839103 0.71297032 0.34735976 0.70015516 0.76565451 0.47303287 0.38541797 0.47830065 0.38598212 0.33562646 0.46127090 0.55410184 0.46159982 0.55576546 0.35035003 0.60080229 0.36842192 0.46926560 0.61143082 0.38403321 0.66200816 0.61567052 0.25634353 0.34263198 0.19353871 0.50029674 0.36808678 0.21312519 0.57977536 0.33357513 0.24629432 0.54493147 0.13915484 0.25178994 0.37515227 0.32693546 0.28868841 0.37932829 0.23473609 0.23024232 0.38166589 0.21655531 0.10034414 0.46390137 0.16097982 0.11113130 0.43981169 0.27335746 0.14917133 0.41760206 0.18761261 0.16412994 0.58623551 0.09154385 0.09467955 0.58571451 0.28231358 0.36701886 0.56119248 0.25478202 0.34940693 0.59979879 0.40531931 0.46359517 0.42376723 0.39688623 0.44170515 0.45866457 0.24781670 0.33372170 0.37482099 0.42817794 0.40457536 0.38948904 0.50773175 0.30407954 0.47778253 0.54262433 0.35141905 0.49221032 0.59778941 0.48473014 0.57080781 0.30491216 0.46710800 0.57840775 0.40997307 0.65115230 0.63868039 0.57569016 0.68935480 0.61895386 0.49001235 0.62544301 0.62374081 0.32347739 0.55849083 0.56993297 0.57749574 0.53707362 0.54202697 0.47334277 0.54406046 0.62907462 0.49348660 0.60436169 0.82480628 0.47317289 0.60712714 0.78007179 0.57581398 0.57301901 0.75035239 0.48769930 0.65653534 0.75030858 0.30932237 0.70061438 0.80031811 0.51803281 0.65744725 0.41568506 0.35454524 0.68527228 0.40044482 0.50645040 0.53933274 0.28788943 0.41380606 0.57294514 0.36241478 0.30131896 0.53854233 0.41394846 0.58276655 0.55902705 0.29517540 0.58780225 0.61745291 0.43265409 0.67772935 0.63820936 0.35492104 0.67635692 0.64035482 0.26755614 0.29876569 0.62519722 0.21847049 0.38390186 position of ions in cartesian coordinates (Angst): 6.15378420 10.57888580 4.64489265 7.71012810 7.97085700 3.92116695 3.80318400 9.14899020 3.16818315 19.65609000 12.74585420 7.53931245 16.76203260 11.58802800 7.57874820 18.15320970 15.48912740 7.54276275 7.76921130 9.83393680 4.02367620 4.75008900 10.74314520 3.43342470 10.51841100 10.82286600 5.16561465 13.18822710 9.52184740 5.16490215 10.95371280 8.47879960 7.03202835 18.47051580 11.46616840 6.83146200 19.57919790 14.47813600 6.86851170 19.38168690 8.41616760 6.77466195 17.43932730 6.38650600 5.71286370 17.27603610 7.29762920 8.62692615 8.14488390 10.48020160 2.54888625 8.97762510 10.23861540 5.08101450 5.47936770 11.25367860 2.01519150 3.69356940 11.96466420 3.84828570 18.38036010 11.63587840 5.18679675 19.07160180 9.97520200 7.18902120 19.45173090 14.25940640 5.21039640 21.00465480 15.31309020 7.09549305 11.56253910 9.56601300 5.78973180 10.06879380 9.22541800 8.31152760 13.84799460 11.11530920 5.25525045 18.02406870 7.36843840 7.03898400 18.34292460 7.68066420 9.93012240 18.47011560 5.12687060 5.13947970 5.80616130 10.00593480 5.52130170 6.39375570 11.59550720 5.00362695 7.38882960 10.89862940 2.08732260 7.55369820 7.50304540 4.90403190 8.66065230 7.58656580 3.52104135 6.90726960 7.63331780 3.24832965 3.01032420 9.27802740 2.41469730 3.33393900 8.79623380 4.10036190 4.47513990 8.35204120 2.81418915 4.92389820 11.72471020 1.37315775 2.84038650 11.71429020 4.23470370 11.01056580 11.22384960 3.82173030 10.48220790 11.99597580 6.07978965 13.90785510 8.47534460 5.95329345 13.25115450 9.17329140 3.71725050 10.01165100 7.49641980 6.42266910 12.13726080 7.78978080 7.61597625 9.12238620 9.55565060 8.13936495 10.54257150 9.84420640 8.96684115 14.54190420 11.41615620 4.57368240 14.01324000 11.56815500 6.14959605 19.53456900 12.77360780 8.63535240 20.68064400 12.37907720 7.35018525 18.76329030 12.47481620 4.85216085 16.75472490 11.39865940 8.66243610 16.11220860 10.84053940 7.10014155 16.32181380 12.58149240 7.40229900 18.13085070 16.49612560 7.09759335 18.21381420 15.60143580 8.63720970 17.19057030 15.00704780 7.31548950 19.69606020 15.00617160 4.63983555 21.01843140 16.00636220 7.77049215 19.72341750 8.31370120 5.31817860 20.55816840 8.00889640 7.59675600 16.17998220 5.75778860 6.20709090 17.18835420 7.24829560 4.51978440 16.15626990 8.27896920 8.74149825 16.77081150 5.90350800 8.81703375 18.52358730 8.65308180 10.16594025 19.14628080 7.09842080 10.14535380 19.21064460 5.35112280 4.48148535 18.75591660 4.36940980 5.75852790 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2382 Maximum index for augmentation-charges 1427 (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) : 0.1448240E+04 (-0.4419483E+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 = 13988.89520924 -Hartree energ DENC = -19506.96343847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01085030 eigenvalues EBANDS = -1103.34094604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.24013067 eV energy without entropy = 1448.22928038 energy(sigma->0) = 1448.23651391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223843E+04 (-0.1146909E+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 = 13988.89520924 -Hartree energ DENC = -19506.96343847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05574987 eigenvalues EBANDS = -2327.22837632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.39759996 eV energy without entropy = 224.34185009 energy(sigma->0) = 224.37901667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873796E+03 (-0.5842389E+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 = 13988.89520924 -Hartree energ DENC = -19506.96343847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03471326 eigenvalues EBANDS = -2914.58695825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.98201858 eV energy without entropy = -363.01673184 energy(sigma->0) = -362.99358967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7051582E+02 (-0.7028412E+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 = 13988.89520924 -Hartree energ DENC = -19506.96343847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958378 eigenvalues EBANDS = -2985.10764636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49783617 eV energy without entropy = -433.53741995 energy(sigma->0) = -433.51103077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583058E+01 (-0.1580461E+01) number of electron 184.0000033 magnetization augmentation part 8.2881693 magnetization Broyden mixing: rms(total) = 0.42628E+01 rms(broyden)= 0.42603E+01 rms(prec ) = 0.44229E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -19506.96343847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78850346 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03982303 eigenvalues EBANDS = -2986.69094331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08089387 eV energy without entropy = -435.12071690 energy(sigma->0) = -435.09416821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599724E+02 (-0.1481391E+02) number of electron 184.0000032 magnetization augmentation part 6.3932401 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -19935.86753460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10768937 PAW double counting = 10125.63208664 -9980.14381734 entropy T*S EENTRO = 0.05027918 eigenvalues EBANDS = -2531.99926699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08364890 eV energy without entropy = -389.13392807 energy(sigma->0) = -389.10040862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3482256E+01 (-0.1300089E+01) number of electron 184.0000033 magnetization augmentation part 6.1019762 magnetization Broyden mixing: rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20078.56612137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32537108 PAW double counting = 15021.82542762 -14877.06049623 entropy T*S EENTRO = 0.04431803 eigenvalues EBANDS = -2393.30680688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60139292 eV energy without entropy = -385.64571095 energy(sigma->0) = -385.61616560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1445553E+01 (-0.2379784E+00) number of electron 184.0000034 magnetization augmentation part 6.1962305 magnetization Broyden mixing: rms(total) = 0.43423E+00 rms(broyden)= 0.43415E+00 rms(prec ) = 0.45409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.2267 1.0680 1.0680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20151.86524597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33209846 PAW double counting = 17250.68151674 -17106.12820994 entropy T*S EENTRO = 0.04096826 eigenvalues EBANDS = -2322.35388237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15583997 eV energy without entropy = -384.19680823 energy(sigma->0) = -384.16949606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5541922E+00 (-0.1375110E+00) number of electron 184.0000034 magnetization augmentation part 6.1749597 magnetization Broyden mixing: rms(total) = 0.12970E+00 rms(broyden)= 0.12954E+00 rms(prec ) = 0.14907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 2.3025 1.0352 1.0352 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20232.22592973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.34275794 PAW double counting = 18864.98916857 -18720.72991630 entropy T*S EENTRO = 0.03472004 eigenvalues EBANDS = -2245.14936312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60164776 eV energy without entropy = -383.63636780 energy(sigma->0) = -383.61322111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7593916E-01 (-0.3398748E-01) number of electron 184.0000033 magnetization augmentation part 6.1580470 magnetization Broyden mixing: rms(total) = 0.97899E-01 rms(broyden)= 0.97730E-01 rms(prec ) = 0.11383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.2876 1.1961 0.8799 0.8799 0.6977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20252.59300444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99148911 PAW double counting = 19001.44277598 -18857.17222800 entropy T*S EENTRO = 0.03991993 eigenvalues EBANDS = -2225.37157602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52570860 eV energy without entropy = -383.56562853 energy(sigma->0) = -383.53901524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2497147E-01 (-0.4469878E-02) number of electron 184.0000034 magnetization augmentation part 6.1585263 magnetization Broyden mixing: rms(total) = 0.72964E-01 rms(broyden)= 0.72852E-01 rms(prec ) = 0.89276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 2.2595 1.3311 1.0704 1.0704 0.9127 0.4607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20261.78248242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15282382 PAW double counting = 19002.26987385 -18857.96215881 entropy T*S EENTRO = 0.04729487 eigenvalues EBANDS = -2216.36300328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50073713 eV energy without entropy = -383.54803200 energy(sigma->0) = -383.51650209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2153946E-01 (-0.3314082E-02) number of electron 184.0000034 magnetization augmentation part 6.1573164 magnetization Broyden mixing: rms(total) = 0.83017E-01 rms(broyden)= 0.82809E-01 rms(prec ) = 0.98039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 2.1260 2.1260 1.1181 1.1181 0.7605 0.7605 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20275.22901536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39001954 PAW double counting = 18998.76141083 -18854.40667758 entropy T*S EENTRO = 0.05302590 eigenvalues EBANDS = -2203.18487585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47919767 eV energy without entropy = -383.53222358 energy(sigma->0) = -383.49687298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1722266E-01 (-0.1258789E-01) number of electron 184.0000034 magnetization augmentation part 6.1564232 magnetization Broyden mixing: rms(total) = 0.70658E-01 rms(broyden)= 0.70379E-01 rms(prec ) = 0.81032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 2.2299 2.2299 1.0719 1.0719 0.8731 0.8731 0.4006 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20291.46062061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65856698 PAW double counting = 18982.83589331 -18838.43316042 entropy T*S EENTRO = 0.05056243 eigenvalues EBANDS = -2187.25013154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46197502 eV energy without entropy = -383.51253745 energy(sigma->0) = -383.47882916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7269338E-02 (-0.1117658E-02) number of electron 184.0000034 magnetization augmentation part 6.1542159 magnetization Broyden mixing: rms(total) = 0.43190E-01 rms(broyden)= 0.43122E-01 rms(prec ) = 0.53489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1228 2.3896 2.3896 1.1162 1.1162 0.8723 0.7635 0.7635 0.4045 0.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20298.03387494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77624239 PAW double counting = 18984.59734907 -18840.18689222 entropy T*S EENTRO = 0.05092008 eigenvalues EBANDS = -2180.79536492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45470568 eV energy without entropy = -383.50562576 energy(sigma->0) = -383.47167904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2990457E-02 (-0.1418492E-02) number of electron 184.0000034 magnetization augmentation part 6.1520826 magnetization Broyden mixing: rms(total) = 0.67134E-01 rms(broyden)= 0.66978E-01 rms(prec ) = 0.76300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 2.6575 2.6575 1.0943 1.0943 1.0816 1.0816 0.7421 0.4767 0.2892 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20308.04833831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90867143 PAW double counting = 18965.58548619 -18821.15538821 entropy T*S EENTRO = 0.04879233 eigenvalues EBANDS = -2170.93383441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45769614 eV energy without entropy = -383.50648847 energy(sigma->0) = -383.47396025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2197536E-02 (-0.3889437E-02) number of electron 184.0000034 magnetization augmentation part 6.1509233 magnetization Broyden mixing: rms(total) = 0.25166E-01 rms(broyden)= 0.24837E-01 rms(prec ) = 0.31367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 3.0591 2.5267 1.1223 1.1223 1.0645 1.0645 0.8972 0.8972 0.3928 0.2765 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20317.69729944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02783360 PAW double counting = 18944.76376422 -18800.31544879 entropy T*S EENTRO = 0.05023622 eigenvalues EBANDS = -2161.42149925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45549860 eV energy without entropy = -383.50573482 energy(sigma->0) = -383.47224401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5995820E-02 (-0.4707312E-03) number of electron 184.0000034 magnetization augmentation part 6.1501328 magnetization Broyden mixing: rms(total) = 0.16216E-01 rms(broyden)= 0.16148E-01 rms(prec ) = 0.20894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 3.4131 2.5038 1.0121 1.0121 1.1790 1.1790 1.0345 0.8672 0.8672 0.3845 0.2769 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20325.00602497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12047131 PAW double counting = 18944.55768740 -18800.10609598 entropy T*S EENTRO = 0.04957550 eigenvalues EBANDS = -2154.21402251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46149442 eV energy without entropy = -383.51106992 energy(sigma->0) = -383.47801959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7335006E-02 (-0.2266605E-03) number of electron 184.0000034 magnetization augmentation part 6.1494676 magnetization Broyden mixing: rms(total) = 0.23235E-01 rms(broyden)= 0.23186E-01 rms(prec ) = 0.27399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 4.3938 2.4866 1.8506 1.1505 1.1505 1.1449 1.1449 0.8488 0.8488 0.8450 0.3820 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20330.60202429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15944718 PAW double counting = 18933.64950645 -18789.19308428 entropy T*S EENTRO = 0.04852079 eigenvalues EBANDS = -2148.66811012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46882943 eV energy without entropy = -383.51735022 energy(sigma->0) = -383.48500302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1386328E-01 (-0.4498650E-03) number of electron 184.0000034 magnetization augmentation part 6.1498362 magnetization Broyden mixing: rms(total) = 0.16477E-01 rms(broyden)= 0.16427E-01 rms(prec ) = 0.18247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 5.0996 2.4325 2.3564 1.0567 1.0567 1.1200 1.1200 1.1103 0.8234 0.8234 0.8191 0.3805 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20340.07329698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21229332 PAW double counting = 18921.55395699 -18777.09450843 entropy T*S EENTRO = 0.04933331 eigenvalues EBANDS = -2139.26738577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48269271 eV energy without entropy = -383.53202602 energy(sigma->0) = -383.49913715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6057574E-02 (-0.1310314E-03) number of electron 184.0000034 magnetization augmentation part 6.1498966 magnetization Broyden mixing: rms(total) = 0.64108E-02 rms(broyden)= 0.63514E-02 rms(prec ) = 0.74100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 5.4704 2.5176 2.5176 1.1143 1.1143 1.1438 1.1438 1.1208 0.9147 0.9147 0.6861 0.6861 0.3805 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20342.60942983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22183195 PAW double counting = 18922.07799106 -18777.61890607 entropy T*S EENTRO = 0.04953037 eigenvalues EBANDS = -2136.74668261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48875028 eV energy without entropy = -383.53828066 energy(sigma->0) = -383.50526041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5166743E-02 (-0.5720833E-04) number of electron 184.0000034 magnetization augmentation part 6.1496013 magnetization Broyden mixing: rms(total) = 0.67717E-02 rms(broyden)= 0.67519E-02 rms(prec ) = 0.75844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 5.7580 2.5873 2.5873 1.1151 1.1151 1.3159 1.1422 1.1422 0.9071 0.9071 0.8107 0.8107 0.6874 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20343.62652287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22057064 PAW double counting = 18926.88969090 -18782.43138325 entropy T*S EENTRO = 0.04977466 eigenvalues EBANDS = -2135.73296196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49391703 eV energy without entropy = -383.54369169 energy(sigma->0) = -383.51050858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3690862E-02 (-0.1609190E-04) number of electron 184.0000034 magnetization augmentation part 6.1497387 magnetization Broyden mixing: rms(total) = 0.52124E-02 rms(broyden)= 0.52111E-02 rms(prec ) = 0.60328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 6.8343 3.1906 2.3705 1.8940 1.1120 1.1120 1.2131 1.2131 1.0081 1.0081 0.8383 0.8383 0.7098 0.7098 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20344.24983638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21344658 PAW double counting = 18930.03830864 -18785.57920308 entropy T*S EENTRO = 0.04977738 eigenvalues EBANDS = -2135.10701587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49760789 eV energy without entropy = -383.54738527 energy(sigma->0) = -383.51420035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5031074E-02 (-0.3101715E-04) number of electron 184.0000034 magnetization augmentation part 6.1495607 magnetization Broyden mixing: rms(total) = 0.20029E-02 rms(broyden)= 0.19922E-02 rms(prec ) = 0.23681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 7.1702 3.3861 2.2171 2.1571 1.0761 1.0761 1.2472 1.2472 0.9807 0.9807 0.8848 0.8848 0.7967 0.7421 0.7421 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.11886193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20552522 PAW double counting = 18934.40657156 -18789.94682474 entropy T*S EENTRO = 0.04957928 eigenvalues EBANDS = -2134.23554320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50263896 eV energy without entropy = -383.55221824 energy(sigma->0) = -383.51916539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1390052E-02 (-0.4856475E-05) number of electron 184.0000034 magnetization augmentation part 6.1494158 magnetization Broyden mixing: rms(total) = 0.13408E-02 rms(broyden)= 0.13363E-02 rms(prec ) = 0.16131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 7.4971 3.5710 2.3154 2.3154 1.5088 1.1038 1.1038 1.2743 1.0097 1.0097 0.9578 0.9578 0.9157 0.7290 0.7290 0.7197 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.28262319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20407823 PAW double counting = 18934.62310244 -18790.16343141 entropy T*S EENTRO = 0.04948948 eigenvalues EBANDS = -2134.07155939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50402901 eV energy without entropy = -383.55351849 energy(sigma->0) = -383.52052551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1439103E-02 (-0.5049895E-05) number of electron 184.0000034 magnetization augmentation part 6.1493623 magnetization Broyden mixing: rms(total) = 0.13328E-02 rms(broyden)= 0.13304E-02 rms(prec ) = 0.15252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 7.6475 4.1293 2.3386 2.3386 1.5972 1.5972 1.1043 1.1043 1.0774 1.0250 1.0250 0.9275 0.9275 0.8220 0.8220 0.7444 0.7444 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.40734698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20132997 PAW double counting = 18933.73653789 -18789.27685887 entropy T*S EENTRO = 0.04942784 eigenvalues EBANDS = -2133.94547281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50546812 eV energy without entropy = -383.55489596 energy(sigma->0) = -383.52194406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8474344E-03 (-0.3168495E-05) number of electron 184.0000034 magnetization augmentation part 6.1493490 magnetization Broyden mixing: rms(total) = 0.58283E-03 rms(broyden)= 0.57985E-03 rms(prec ) = 0.68803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 8.1763 4.8079 2.5986 2.5986 1.7851 1.7851 1.0867 1.0867 1.0003 1.0003 1.1260 1.1260 1.0601 0.8591 0.8591 0.7437 0.7298 0.7298 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.48507818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20054862 PAW double counting = 18933.65124171 -18789.19185158 entropy T*S EENTRO = 0.04945996 eigenvalues EBANDS = -2133.86755092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50631555 eV energy without entropy = -383.55577551 energy(sigma->0) = -383.52280221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4363591E-03 (-0.1915694E-05) number of electron 184.0000034 magnetization augmentation part 6.1493986 magnetization Broyden mixing: rms(total) = 0.70730E-03 rms(broyden)= 0.70603E-03 rms(prec ) = 0.80087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 8.1994 4.9947 2.5627 2.5627 1.6803 1.6803 1.1046 1.1046 1.2024 1.0423 1.0423 1.0500 1.0500 0.9048 0.9048 0.7934 0.7934 0.7329 0.7329 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.52324002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19933803 PAW double counting = 18932.84003964 -18788.38043614 entropy T*S EENTRO = 0.04942025 eigenvalues EBANDS = -2133.82878851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50675191 eV energy without entropy = -383.55617216 energy(sigma->0) = -383.52322533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6766077E-04 (-0.2593678E-06) number of electron 184.0000034 magnetization augmentation part 6.1494079 magnetization Broyden mixing: rms(total) = 0.44986E-03 rms(broyden)= 0.44901E-03 rms(prec ) = 0.50819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6064 8.2734 5.1385 2.5865 2.5865 1.6466 1.6466 1.5182 1.5182 1.0979 1.0979 0.9768 0.9768 1.0785 1.0319 0.9275 0.9275 0.7571 0.7571 0.7327 0.7327 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.52899399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19940085 PAW double counting = 18933.06859069 -18788.60908128 entropy T*S EENTRO = 0.04945130 eigenvalues EBANDS = -2133.82310198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50681957 eV energy without entropy = -383.55627087 energy(sigma->0) = -383.52330334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1010995E-03 (-0.2777772E-06) number of electron 184.0000034 magnetization augmentation part 6.1493864 magnetization Broyden mixing: rms(total) = 0.27757E-03 rms(broyden)= 0.27602E-03 rms(prec ) = 0.32790E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 8.4629 5.5585 2.6988 2.6988 1.9462 1.9462 1.3220 1.3220 1.0963 1.0963 1.1129 1.1129 1.0426 1.0426 0.9074 0.9074 0.8892 0.8325 0.8325 0.7274 0.7274 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.53882037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19941821 PAW double counting = 18933.25780792 -18788.79832972 entropy T*S EENTRO = 0.04947585 eigenvalues EBANDS = -2133.81338741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50692067 eV energy without entropy = -383.55639653 energy(sigma->0) = -383.52341262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8740311E-04 (-0.2260053E-06) number of electron 184.0000034 magnetization augmentation part 6.1493852 magnetization Broyden mixing: rms(total) = 0.17388E-03 rms(broyden)= 0.17314E-03 rms(prec ) = 0.20004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6473 8.6090 5.7025 3.1987 2.4464 2.1400 1.5672 1.5672 1.3268 1.3268 1.1119 1.1119 1.1813 1.1813 1.0103 1.0103 0.9200 0.9200 0.8423 0.8079 0.8079 0.7276 0.7276 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.55221489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19929645 PAW double counting = 18933.02212226 -18788.56257817 entropy T*S EENTRO = 0.04947286 eigenvalues EBANDS = -2133.80002143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50700807 eV energy without entropy = -383.55648093 energy(sigma->0) = -383.52349903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3139515E-04 (-0.1103840E-06) number of electron 184.0000034 magnetization augmentation part 6.1494031 magnetization Broyden mixing: rms(total) = 0.10442E-03 rms(broyden)= 0.10413E-03 rms(prec ) = 0.12189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.6922 6.2455 3.7349 2.4822 2.2695 2.2695 1.5839 1.5839 1.1210 1.1210 1.1104 1.1104 1.2318 1.0105 1.0105 1.0817 0.9067 0.9067 0.9245 0.8005 0.8005 0.7295 0.7295 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.56003690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19936115 PAW double counting = 18932.86533177 -18788.40574736 entropy T*S EENTRO = 0.04946484 eigenvalues EBANDS = -2133.79232780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50703947 eV energy without entropy = -383.55650431 energy(sigma->0) = -383.52352775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.3628003E-04 (-0.1166084E-06) number of electron 184.0000034 magnetization augmentation part 6.1493989 magnetization Broyden mixing: rms(total) = 0.11220E-03 rms(broyden)= 0.11202E-03 rms(prec ) = 0.12342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7102 8.7873 6.5685 4.1434 2.5513 2.5513 1.6447 1.6447 1.5707 1.1863 1.1863 1.1099 1.1099 1.2397 1.2397 0.9934 0.9934 0.9456 0.9456 0.8807 0.8807 0.8056 0.8056 0.7266 0.7266 0.3804 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.56936501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19945215 PAW double counting = 18933.03002722 -18788.57047702 entropy T*S EENTRO = 0.04946911 eigenvalues EBANDS = -2133.78309703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50707575 eV energy without entropy = -383.55654486 energy(sigma->0) = -383.52356545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5934788E-05 (-0.4289396E-07) number of electron 184.0000034 magnetization augmentation part 6.1493989 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13988.89520924 -Hartree energ DENC = -20345.57246081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19949355 PAW double counting = 18933.05373410 -18788.59421046 entropy T*S EENTRO = 0.04947106 eigenvalues EBANDS = -2133.78002396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50708168 eV energy without entropy = -383.55655274 energy(sigma->0) = -383.52357204 -------------------------------------------------------------------------------------------------------- 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 -57.5944 2 -57.4151 3 -57.9738 4 -57.6493 5 -57.5734 6 -58.0241 7 -93.0745 8 -93.5256 9 -93.0523 10 -92.7898 11 -92.7767 12 -93.1816 13 -93.5772 14 -93.1414 15 -92.8018 16 -92.8248 17 -79.3739 18 -79.7140 19 -80.4321 20 -80.2552 21 -79.5008 22 -79.8267 23 -80.4896 24 -80.2939 25 -71.9828 26 -72.2257 27 -72.2657 28 -71.9498 29 -72.1857 30 -72.3128 31 -41.7173 32 -41.6247 33 -43.4306 34 -41.2152 35 -41.1694 36 -41.2756 37 -41.7685 38 -41.8016 39 -41.7361 40 -44.7495 41 -44.6928 42 -39.7735 43 -39.7666 44 -39.7092 45 -39.7957 46 -39.7043 47 -39.8186 48 -42.9258 49 -42.9289 50 -42.9182 51 -42.9903 52 -41.7742 53 -41.6836 54 -43.5318 55 -41.3848 56 -41.3269 57 -41.4636 58 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-5.9030 2.00001 89 -5.4064 2.05846 90 -5.3892 2.04083 91 -5.3633 1.99478 92 -5.3334 1.90592 93 -0.8305 -0.00000 94 -0.7696 -0.00000 95 -0.3748 -0.00000 96 -0.3354 -0.00000 97 -0.2031 -0.00000 98 -0.1069 -0.00000 99 -0.0596 -0.00000 100 -0.0395 -0.00000 101 0.1441 0.00000 102 0.2420 0.00000 103 0.2870 0.00000 104 0.3333 0.00000 105 0.3771 0.00000 106 0.4076 0.00000 107 0.5132 0.00000 108 0.5234 0.00000 109 0.5467 0.00000 110 0.6031 0.00000 111 0.6363 0.00000 112 0.6614 0.00000 113 0.6749 0.00000 114 0.6988 0.00000 115 0.7503 0.00000 116 0.7667 0.00000 117 0.8035 0.00000 118 0.8151 0.00000 119 0.8318 0.00000 120 0.8454 0.00000 121 0.9079 0.00000 122 0.9221 0.00000 123 0.9235 0.00000 124 1.0425 0.00000 125 1.0510 0.00000 126 1.0814 0.00000 127 1.0970 0.00000 128 1.1125 0.00000 129 1.1495 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 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436 -0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.643 total augmentation occupancy for first ion, spin component: 1 7.258 -3.076 0.098 0.202 -0.033 0.015 0.031 -0.006 -3.076 1.331 -0.074 -0.160 0.032 -0.008 -0.018 0.003 0.098 -0.074 1.592 -0.000 -0.004 0.137 -0.003 0.006 0.202 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.033 0.032 -0.004 0.001 1.600 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.003 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 5036.18241 3711.15749 5241.54255 607.56268 -447.22186 1361.21654 Hartree 7029.60067 5838.90763 7477.06561 509.56628 -376.61244 1319.16957 E(xc) -723.86773 -724.08825 -723.90326 0.28846 -0.30244 -0.09576 Local -14057.86460-11538.65281-14685.71788 -1109.23628 802.30696 -2682.71291 n-local -65.44074 -62.93338 -64.71472 -0.25427 -0.10073 -1.62983 augment 10.99148 10.20833 10.07466 -0.34602 1.45656 -0.01660 Kinetic 2746.66198 2741.78248 2721.75672 -7.42002 20.57021 3.97698 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9737764 -10.8557615 -11.1335666 0.1608254 0.0962783 -0.0920098 in kB -1.9535484 -1.9325394 -1.9819942 0.0286301 0.0171394 -0.0163796 external PRESSURE = -1.9560274 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 ----------------------------------------------------------------------------------------------- 0.943E+02 -.319E+02 -.106E+03 -.932E+02 0.306E+02 0.103E+03 -.106E+01 0.132E+01 0.331E+01 0.634E-04 -.413E-04 0.124E-03 0.538E+02 0.182E+03 0.265E+02 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-.192E-03 -.265E+02 -.580E+02 -.555E+02 0.277E+02 0.649E+02 0.572E+02 -.121E+01 -.687E+01 -.174E+01 0.126E-03 0.680E-03 0.107E-03 -.749E+02 0.572E+02 -.457E+02 0.806E+02 -.614E+02 0.474E+02 -.567E+01 0.418E+01 -.161E+01 0.567E-03 -.404E-03 0.688E-04 -.701E+02 0.112E+02 0.645E+02 0.753E+02 -.964E+01 -.694E+02 -.520E+01 -.157E+01 0.477E+01 -.261E-03 -.684E-04 0.219E-03 -.344E+02 0.829E+02 -.329E+02 0.364E+02 -.882E+02 0.372E+02 -.193E+01 0.537E+01 -.429E+01 -.112E-03 0.265E-03 -.241E-03 ----------------------------------------------------------------------------------------------- 0.388E+02 -.600E+02 -.336E+02 0.284E-13 0.213E-12 -.647E-12 -.389E+02 0.600E+02 0.336E+02 -.755E-03 -.222E-02 -.470E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15378 10.57889 4.64489 0.027369 -0.021302 0.001765 7.71013 7.97086 3.92117 -0.009098 -0.029418 0.005401 3.80318 9.14899 3.16818 -0.000930 0.008542 0.001186 19.65609 12.74585 7.53931 0.020247 0.010554 0.012281 16.76203 11.58803 7.57875 0.006607 -0.011556 -0.009949 18.15321 15.48913 7.54276 -0.003274 -0.008759 -0.015510 7.76921 9.83394 4.02368 0.072890 -0.021485 -0.025329 4.75009 10.74315 3.43342 0.010161 -0.016413 0.011762 10.51841 10.82287 5.16561 -0.003848 -0.074537 -0.009812 13.18823 9.52185 5.16490 0.019712 0.042773 0.053586 10.95371 8.47880 7.03203 -0.047975 -0.011430 -0.050715 18.47052 11.46617 6.83146 -0.002361 0.058177 -0.023839 19.57920 14.47814 6.86851 -0.008725 0.034173 -0.030846 19.38169 8.41617 6.77466 0.063119 -0.027525 -0.086357 17.43933 6.38651 5.71286 -0.147747 0.056426 -0.125015 17.27604 7.29763 8.62693 0.127873 -0.033907 0.241320 8.14488 10.48020 2.54889 0.029035 0.005469 -0.000241 8.97763 10.23862 5.08101 -0.080615 0.003104 -0.015853 5.47937 11.25368 2.01519 -0.018038 0.045204 -0.036008 3.69357 11.96466 3.84829 -0.031055 0.006233 0.004847 18.38036 11.63588 5.18680 0.006272 0.004751 0.023308 19.07160 9.97520 7.18902 -0.019942 -0.013487 0.017931 19.45173 14.25941 5.21040 -0.001199 0.031918 0.006490 21.00465 15.31309 7.09549 0.006848 -0.058080 -0.048013 11.56254 9.56601 5.78973 -0.036467 -0.025758 0.030221 10.06879 9.22542 8.31153 0.056428 0.030691 0.024899 13.84799 11.11531 5.25525 0.056285 0.026722 -0.075411 18.02407 7.36844 7.03898 0.009431 0.037481 0.034730 18.34292 7.68066 9.93012 -0.177096 0.028973 -0.111930 18.47012 5.12687 5.13948 0.004097 -0.087041 0.095847 5.80616 10.00593 5.52130 -0.005222 0.014757 0.026689 6.39376 11.59551 5.00363 -0.019296 0.006397 0.009482 7.38883 10.89863 2.08732 -0.018264 -0.013615 0.010135 7.55370 7.50305 4.90403 -0.013948 0.010575 0.029222 8.66065 7.58657 3.52104 0.005797 0.013745 -0.014417 6.90727 7.63332 3.24833 -0.005898 -0.005540 -0.010140 3.01032 9.27803 2.41470 0.006930 -0.010816 0.011881 3.33394 8.79623 4.10036 -0.001771 -0.002948 -0.011936 4.47514 8.35204 2.81419 -0.014301 0.006628 0.004953 4.92390 11.72471 1.37316 0.014992 -0.014876 0.016757 2.84039 11.71429 4.23470 0.015892 0.005172 -0.008608 11.01057 11.22385 3.82173 0.024885 0.021319 -0.050986 10.48221 11.99598 6.07979 -0.008201 0.051098 0.048439 13.90786 8.47534 5.95329 0.017090 -0.026488 0.009464 13.25115 9.17329 3.71725 -0.012847 -0.016855 -0.056073 10.01165 7.49642 6.42267 0.004751 -0.006458 -0.002364 12.13726 7.78978 7.61598 0.008593 0.012710 0.014848 9.12239 9.55565 8.13936 -0.034855 -0.008953 -0.022220 10.54257 9.84421 8.96684 0.001445 -0.012463 -0.002051 14.54190 11.41616 4.57368 -0.012621 -0.026393 -0.021524 14.01324 11.56815 6.14960 -0.016455 0.008728 0.073512 19.53457 12.77361 8.63535 0.007499 0.009626 0.021421 20.68064 12.37908 7.35019 0.001719 -0.012496 -0.006034 18.76329 12.47482 4.85216 -0.018854 -0.019829 0.023741 16.75472 11.39866 8.66244 0.031351 -0.004546 -0.004153 16.11221 10.84054 7.10014 -0.038530 -0.019007 0.009914 16.32181 12.58149 7.40230 -0.000451 0.008808 -0.003634 18.13085 16.49613 7.09759 0.004095 -0.002268 0.012567 18.21381 15.60144 8.63721 0.009610 0.003168 -0.019566 17.19057 15.00705 7.31549 -0.006013 -0.003908 0.002355 19.69606 15.00617 4.63984 -0.007145 -0.025861 0.023690 21.01843 16.00636 7.77049 0.000210 0.054005 0.051456 19.72342 8.31370 5.31818 -0.000216 0.005621 0.067788 20.55817 8.00890 7.59676 -0.010613 -0.000151 -0.010520 16.17998 5.75779 6.20709 0.012201 -0.004967 0.005837 17.18835 7.24830 4.51978 0.020532 -0.022496 0.038063 16.15627 8.27897 8.74150 0.002665 -0.005935 -0.036277 16.77081 5.90351 8.81703 0.016147 0.048204 -0.031875 18.52359 8.65308 10.16594 0.012781 -0.021286 0.003571 19.14628 7.09842 10.14535 0.054446 -0.021573 0.001025 19.21064 5.35112 4.48149 0.058679 0.006864 -0.056037 18.75592 4.36941 5.75853 -0.014815 0.031808 -0.049137 ----------------------------------------------------------------------------------- total drift: -0.025725 -0.019881 0.025253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5070816848 eV energy without entropy= -383.5565527404 energy(sigma->0) = -383.52357204 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.177 2 0.672 1.505 0.017 2.195 3 0.671 1.504 0.017 2.192 4 0.672 1.494 0.013 2.179 5 0.672 1.505 0.017 2.195 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.958 8 0.672 0.959 0.318 1.949 9 0.678 0.963 0.267 1.908 10 0.679 0.986 0.239 1.904 11 0.679 0.981 0.234 1.894 12 0.666 0.960 0.336 1.962 13 0.672 0.958 0.317 1.948 14 0.673 0.965 0.275 1.913 15 0.679 0.983 0.238 1.899 16 0.679 0.977 0.235 1.891 17 1.243 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.964 2.236 0.014 3.213 28 0.975 2.198 0.006 3.179 29 0.960 2.240 0.014 3.214 30 0.965 2.233 0.014 3.212 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 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 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 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 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 0.162 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 702.269 User time (sec): 629.609 System time (sec): 72.660 Elapsed time (sec): 704.593 Maximum memory used (kb): 1305348. Average memory used (kb): N/A Minor page faults: 371194 Major page faults: 0 Voluntary context switches: 13113