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 11:11:59 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 0.309- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.127 0.457 0.212- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.559 0.579 0.507- 57 1.10 55 1.10 56 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.86 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 0.345- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.616 0.573 0.456- 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 0.451- 63 1.49 64 1.49 22 1.64 28 1.74 15 0.581 0.320 0.380- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.576 0.364 0.575- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.272 0.523 0.169- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.66 19 0.182 0.563 0.134- 40 0.97 8 1.67 20 0.123 0.598 0.258- 41 0.97 8 1.67 21 0.612 0.582 0.347- 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 0.767 0.472- 62 0.96 13 1.67 25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 48 1.01 49 1.02 11 1.72 27 0.462 0.555 0.349- 51 1.01 50 1.02 10 1.73 28 0.601 0.369 0.469- 14 1.74 16 1.75 15 1.76 29 0.612 0.384 0.662- 70 1.01 69 1.02 16 1.73 30 0.615 0.256 0.341- 71 1.01 72 1.02 15 1.73 31 0.194 0.501 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.247 0.544 0.139- 17 0.98 34 0.252 0.375 0.328- 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 0.585 0.283- 20 0.97 42 0.367 0.562 0.255- 9 1.49 43 0.349 0.600 0.406- 9 1.49 44 0.464 0.423 0.396- 10 1.50 45 0.441 0.458 0.247- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.49 48 0.304 0.477 0.542- 26 1.01 49 0.351 0.492 0.598- 26 1.02 50 0.485 0.570 0.304- 27 1.02 51 0.467 0.578 0.409- 27 1.01 52 0.652 0.639 0.576- 4 1.10 53 0.690 0.620 0.489- 4 1.11 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.571 0.579- 5 1.10 56 0.537 0.541 0.475- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.781 0.575- 6 1.10 60 0.573 0.751 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.700 0.801 0.518- 24 0.96 63 0.658 0.416 0.355- 14 1.49 64 0.685 0.401 0.507- 14 1.49 65 0.539 0.289 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.49 67 0.538 0.413 0.583- 16 1.49 68 0.560 0.295 0.587- 16 1.49 69 0.617 0.433 0.678- 29 1.02 70 0.638 0.355 0.677- 29 1.01 71 0.640 0.267 0.298- 30 1.01 72 0.624 0.218 0.382- 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) 0.205441590 0.528980890 0.309412960 0.256941790 0.398230650 0.262007400 0.126706250 0.457485180 0.211514820 0.655404590 0.637764560 0.502555890 0.558892400 0.579252700 0.506605470 0.604924100 0.774776420 0.502612810 0.259132280 0.491308910 0.268085970 0.158414620 0.537105520 0.229074790 0.350725820 0.541236170 0.344743660 0.439634260 0.475878410 0.343959340 0.365367930 0.423940840 0.468945410 0.615774190 0.573496310 0.456305910 0.652541240 0.724410250 0.457657450 0.646234400 0.420979610 0.451489780 0.581002920 0.319618940 0.380141010 0.576138770 0.364389460 0.574868650 0.271615990 0.522903960 0.169262910 0.299423450 0.512152730 0.338598350 0.182409460 0.562763200 0.134308410 0.123258350 0.598058470 0.257646690 0.611786340 0.582022740 0.346763090 0.636024270 0.498974680 0.479429690 0.648119130 0.713066040 0.347172560 0.699934990 0.766524370 0.472262950 0.385591700 0.478463120 0.386378110 0.335669720 0.461097940 0.554039980 0.461789750 0.555425220 0.349378630 0.600931600 0.368585420 0.469436610 0.611647780 0.384133470 0.661728480 0.615197210 0.256427560 0.341349600 0.193756390 0.500917380 0.368279750 0.213264680 0.579933930 0.333063960 0.246513860 0.544416400 0.139188810 0.251517320 0.374872920 0.327528610 0.288605150 0.379004400 0.235261190 0.230198300 0.381634370 0.216869420 0.100401150 0.464101260 0.161106890 0.110865490 0.439863720 0.273432390 0.148975730 0.417505830 0.187980620 0.163696130 0.586419310 0.091727840 0.094747030 0.585272470 0.283026730 0.367370230 0.561686690 0.255285110 0.349351970 0.599857350 0.406026200 0.463661630 0.423205080 0.396205020 0.441430030 0.457936200 0.247414910 0.334122730 0.374662280 0.428022610 0.404883970 0.389757700 0.507949240 0.304107880 0.476994920 0.542052920 0.351127720 0.492469860 0.597870270 0.485267000 0.570145420 0.304245730 0.466567960 0.578413550 0.408821510 0.651581300 0.639082790 0.575712750 0.689580600 0.619654340 0.489326240 0.624928020 0.623521830 0.323765750 0.558763010 0.570519010 0.578992440 0.537468260 0.541253340 0.475385310 0.543990280 0.628573730 0.493856420 0.604219630 0.825143120 0.473063740 0.607130560 0.780528430 0.575494900 0.572758920 0.750713220 0.487874960 0.656594830 0.750219860 0.308895730 0.700456880 0.800608130 0.517615020 0.657634560 0.415874980 0.354923720 0.685451000 0.400621800 0.506502860 0.539175010 0.288560100 0.413856660 0.573087040 0.363073810 0.300960830 0.538411900 0.412728420 0.582660170 0.559588570 0.294653210 0.587472440 0.617149980 0.433039600 0.677844490 0.638331010 0.355258750 0.676577950 0.639800630 0.267219830 0.297772300 0.624466660 0.217929850 0.382156550 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) 0.20544159 0.52898089 0.30941296 0.25694179 0.39823065 0.26200740 0.12670625 0.45748518 0.21151482 0.65540459 0.63776456 0.50255589 0.55889240 0.57925270 0.50660547 0.60492410 0.77477642 0.50261281 0.25913228 0.49130891 0.26808597 0.15841462 0.53710552 0.22907479 0.35072582 0.54123617 0.34474366 0.43963426 0.47587841 0.34395934 0.36536793 0.42394084 0.46894541 0.61577419 0.57349631 0.45630591 0.65254124 0.72441025 0.45765745 0.64623440 0.42097961 0.45148978 0.58100292 0.31961894 0.38014101 0.57613877 0.36438946 0.57486865 0.27161599 0.52290396 0.16926291 0.29942345 0.51215273 0.33859835 0.18240946 0.56276320 0.13430841 0.12325835 0.59805847 0.25764669 0.61178634 0.58202274 0.34676309 0.63602427 0.49897468 0.47942969 0.64811913 0.71306604 0.34717256 0.69993499 0.76652437 0.47226295 0.38559170 0.47846312 0.38637811 0.33566972 0.46109794 0.55403998 0.46178975 0.55542522 0.34937863 0.60093160 0.36858542 0.46943661 0.61164778 0.38413347 0.66172848 0.61519721 0.25642756 0.34134960 0.19375639 0.50091738 0.36827975 0.21326468 0.57993393 0.33306396 0.24651386 0.54441640 0.13918881 0.25151732 0.37487292 0.32752861 0.28860515 0.37900440 0.23526119 0.23019830 0.38163437 0.21686942 0.10040115 0.46410126 0.16110689 0.11086549 0.43986372 0.27343239 0.14897573 0.41750583 0.18798062 0.16369613 0.58641931 0.09172784 0.09474703 0.58527247 0.28302673 0.36737023 0.56168669 0.25528511 0.34935197 0.59985735 0.40602620 0.46366163 0.42320508 0.39620502 0.44143003 0.45793620 0.24741491 0.33412273 0.37466228 0.42802261 0.40488397 0.38975770 0.50794924 0.30410788 0.47699492 0.54205292 0.35112772 0.49246986 0.59787027 0.48526700 0.57014542 0.30424573 0.46656796 0.57841355 0.40882151 0.65158130 0.63908279 0.57571275 0.68958060 0.61965434 0.48932624 0.62492802 0.62352183 0.32376575 0.55876301 0.57051901 0.57899244 0.53746826 0.54125334 0.47538531 0.54399028 0.62857373 0.49385642 0.60421963 0.82514312 0.47306374 0.60713056 0.78052843 0.57549490 0.57275892 0.75071322 0.48787496 0.65659483 0.75021986 0.30889573 0.70045688 0.80060813 0.51761502 0.65763456 0.41587498 0.35492372 0.68545100 0.40062180 0.50650286 0.53917501 0.28856010 0.41385666 0.57308704 0.36307381 0.30096083 0.53841190 0.41272842 0.58266017 0.55958857 0.29465321 0.58747244 0.61714998 0.43303960 0.67784449 0.63833101 0.35525875 0.67657795 0.63980063 0.26721983 0.29777230 0.62446666 0.21792985 0.38215655 position of ions in cartesian coordinates (Angst): 6.16324770 10.57961780 4.64119440 7.70825370 7.96461300 3.93011100 3.80118750 9.14970360 3.17272230 19.66213770 12.75529120 7.53833835 16.76677200 11.58505400 7.59908205 18.14772300 15.49552840 7.53919215 7.77396840 9.82617820 4.02128955 4.75243860 10.74211040 3.43612185 10.52177460 10.82472340 5.17115490 13.18902780 9.51756820 5.15939010 10.96103790 8.47881680 7.03418115 18.47322570 11.46992620 6.84458865 19.57623720 14.48820500 6.86486175 19.38703200 8.41959220 6.77234670 17.43008760 6.39237880 5.70211515 17.28416310 7.28778920 8.62302975 8.14847970 10.45807920 2.53894365 8.98270350 10.24305460 5.07897525 5.47228380 11.25526400 2.01462615 3.69775050 11.96116940 3.86470035 18.35359020 11.64045480 5.20144635 19.08072810 9.97949360 7.19144535 19.44357390 14.26132080 5.20758840 20.99804970 15.33048740 7.08394425 11.56775100 9.56926240 5.79567165 10.07009160 9.22195880 8.31059970 13.85369250 11.10850440 5.24067945 18.02794800 7.37170840 7.04154915 18.34943340 7.68266940 9.92592720 18.45591630 5.12855120 5.12024400 5.81269170 10.01834760 5.52419625 6.39794040 11.59867860 4.99595940 7.39541580 10.88832800 2.08783215 7.54551960 7.49745840 4.91292915 8.65815450 7.58008800 3.52891785 6.90594900 7.63268740 3.25304130 3.01203450 9.28202520 2.41660335 3.32596470 8.79727440 4.10148585 4.46927190 8.35011660 2.81970930 4.91088390 11.72838620 1.37591760 2.84241090 11.70544940 4.24540095 11.02110690 11.23373380 3.82927665 10.48055910 11.99714700 6.09039300 13.90984890 8.46410160 5.94307530 13.24290090 9.15872400 3.71122365 10.02368190 7.49324560 6.42033915 12.14651910 7.79515400 7.61923860 9.12323640 9.53989840 8.13079380 10.53383160 9.84939720 8.96805405 14.55801000 11.40290840 4.56368595 13.99703880 11.56827100 6.13232265 19.54743900 12.78165580 8.63569125 20.68741800 12.39308680 7.33989360 18.74784060 12.47043660 4.85648625 16.76289030 11.41038020 8.68488660 16.12404780 10.82506680 7.13077965 16.31970840 12.57147460 7.40784630 18.12658890 16.50286240 7.09595610 18.21391680 15.61056860 8.63242350 17.18276760 15.01426440 7.31812440 19.69784490 15.00439720 4.63343595 21.01370640 16.01216260 7.76422530 19.72903680 8.31749960 5.32385580 20.56353000 8.01243600 7.59754290 16.17525030 5.77120200 6.20784990 17.19261120 7.26147620 4.51441245 16.15235700 8.25456840 8.73990255 16.78765710 5.89306420 8.81208660 18.51449940 8.66079200 10.16766735 19.14993030 7.10517500 10.14866925 19.19401890 5.34439660 4.46658450 18.73399980 4.35859700 5.73234825 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2386 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) : 0.1447910E+04 (-0.4419271E+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 = 13979.14147676 -Hartree energ DENC = -19497.61886083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74384409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00931528 eigenvalues EBANDS = -1103.21575131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.90997618 eV energy without entropy = 1447.90066090 energy(sigma->0) = 1447.90687108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223850E+04 (-0.1146777E+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 = 13979.14147676 -Hartree energ DENC = -19497.61886083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74384409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05562430 eigenvalues EBANDS = -2327.11229249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.05974400 eV energy without entropy = 224.00411971 energy(sigma->0) = 224.04120257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871777E+03 (-0.5840744E+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 = 13979.14147676 -Hartree energ DENC = -19497.61886083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74384409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03421812 eigenvalues EBANDS = -2914.26862955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.11799922 eV energy without entropy = -363.15221734 energy(sigma->0) = -363.12940526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7038323E+02 (-0.7014890E+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 = 13979.14147676 -Hartree energ DENC = -19497.61886083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74384409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918512 eigenvalues EBANDS = -2984.65683022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.50123291 eV energy without entropy = -433.54041802 energy(sigma->0) = -433.51429461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581055E+01 (-0.1578433E+01) number of electron 183.9999985 magnetization augmentation part 8.2884912 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44215E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -19497.61886083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.74384409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928066 eigenvalues EBANDS = -2986.23798120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08228834 eV energy without entropy = -435.12156900 energy(sigma->0) = -435.09538190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599959E+02 (-0.1482289E+02) number of electron 183.9999993 magnetization augmentation part 6.3927174 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -19926.53133781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.06796456 PAW double counting = 10120.20974439 -9974.71901979 entropy T*S EENTRO = 0.05363418 eigenvalues EBANDS = -2531.54686287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08269498 eV energy without entropy = -389.13632916 energy(sigma->0) = -389.10057304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473487E+01 (-0.1336130E+01) number of electron 183.9999995 magnetization augmentation part 6.1018268 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2871 1.2871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20069.27410669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27530200 PAW double counting = 15008.78362991 -14864.01335285 entropy T*S EENTRO = 0.03707263 eigenvalues EBANDS = -2392.80093577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60920842 eV energy without entropy = -385.64628105 energy(sigma->0) = -385.62156596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1467338E+01 (-0.2113092E+00) number of electron 183.9999996 magnetization augmentation part 6.1950301 magnetization Broyden mixing: rms(total) = 0.43453E+00 rms(broyden)= 0.43446E+00 rms(prec ) = 0.45423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 2.2419 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20142.50428272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27817688 PAW double counting = 17221.68978311 -17077.13034262 entropy T*S EENTRO = 0.04545470 eigenvalues EBANDS = -2321.90384249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14187079 eV energy without entropy = -384.18732549 energy(sigma->0) = -384.15702236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5597751E+00 (-0.1275851E+00) number of electron 183.9999996 magnetization augmentation part 6.1740480 magnetization Broyden mixing: rms(total) = 0.12130E+00 rms(broyden)= 0.12115E+00 rms(prec ) = 0.14016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.3109 1.0338 1.0338 0.9023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20223.94970259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.35583807 PAW double counting = 18862.36110967 -18718.09738219 entropy T*S EENTRO = 0.03959679 eigenvalues EBANDS = -2243.67473780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58209571 eV energy without entropy = -383.62169250 energy(sigma->0) = -383.59529464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5843191E-01 (-0.2823730E-01) number of electron 183.9999996 magnetization augmentation part 6.1577257 magnetization Broyden mixing: rms(total) = 0.10007E+00 rms(broyden)= 0.99918E-01 rms(prec ) = 0.11585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 2.2947 1.1814 0.8217 0.8162 0.8162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20243.97406667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97942224 PAW double counting = 18987.83650604 -18843.55823220 entropy T*S EENTRO = 0.03856496 eigenvalues EBANDS = -2224.22904052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52366380 eV energy without entropy = -383.56222876 energy(sigma->0) = -383.53651878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2706752E-01 (-0.3695944E-02) number of electron 183.9999996 magnetization augmentation part 6.1584014 magnetization Broyden mixing: rms(total) = 0.68078E-01 rms(broyden)= 0.67974E-01 rms(prec ) = 0.84546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 2.2195 1.4909 1.1086 1.1086 0.8782 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20252.02332463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10711442 PAW double counting = 18983.95757030 -18839.64461547 entropy T*S EENTRO = 0.04570535 eigenvalues EBANDS = -2216.32222859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49659628 eV energy without entropy = -383.54230162 energy(sigma->0) = -383.51183139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3082668E-01 (-0.4588378E-02) number of electron 183.9999996 magnetization augmentation part 6.1575533 magnetization Broyden mixing: rms(total) = 0.50748E-01 rms(broyden)= 0.50646E-01 rms(prec ) = 0.65048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 2.1464 2.1464 1.1041 1.1041 0.8141 0.8141 0.4116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20269.49926843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40144655 PAW double counting = 18970.74102652 -18826.36441783 entropy T*S EENTRO = 0.05049850 eigenvalues EBANDS = -2199.17823725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46576959 eV energy without entropy = -383.51626809 energy(sigma->0) = -383.48260242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.7940744E-02 (-0.4299740E-02) number of electron 183.9999996 magnetization augmentation part 6.1559371 magnetization Broyden mixing: rms(total) = 0.64205E-01 rms(broyden)= 0.64058E-01 rms(prec ) = 0.74140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 2.2311 2.2311 1.0561 1.0561 0.9177 0.9177 0.4212 0.3089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20283.73661769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63782360 PAW double counting = 18953.86914873 -18809.45859743 entropy T*S EENTRO = 0.05043816 eigenvalues EBANDS = -2185.20320658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45782885 eV energy without entropy = -383.50826701 energy(sigma->0) = -383.47464157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7704376E-02 (-0.1081725E-02) number of electron 183.9999996 magnetization augmentation part 6.1531335 magnetization Broyden mixing: rms(total) = 0.37074E-01 rms(broyden)= 0.37026E-01 rms(prec ) = 0.46876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 2.4059 2.4059 1.1163 1.1163 0.8591 0.8170 0.8170 0.3971 0.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20289.86752732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74874521 PAW double counting = 18954.40478038 -18809.98731898 entropy T*S EENTRO = 0.04983052 eigenvalues EBANDS = -2179.18181664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45012447 eV energy without entropy = -383.49995499 energy(sigma->0) = -383.46673465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3038390E-02 (-0.1467379E-02) number of electron 183.9999996 magnetization augmentation part 6.1516492 magnetization Broyden mixing: rms(total) = 0.61865E-01 rms(broyden)= 0.61737E-01 rms(prec ) = 0.70898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 2.5345 2.5345 1.1028 1.1028 1.0735 1.0735 0.5978 0.5978 0.3500 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20299.75342971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87819261 PAW double counting = 18939.72094391 -18795.28299014 entropy T*S EENTRO = 0.04877461 eigenvalues EBANDS = -2169.44783650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45316286 eV energy without entropy = -383.50193748 energy(sigma->0) = -383.46942107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1473622E-02 (-0.3519203E-02) number of electron 183.9999996 magnetization augmentation part 6.1519559 magnetization Broyden mixing: rms(total) = 0.26354E-01 rms(broyden)= 0.26028E-01 rms(prec ) = 0.33690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 3.1129 2.5063 1.1697 1.1697 1.0342 1.0342 0.9130 0.9130 0.3784 0.3784 0.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20305.49953812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94807648 PAW double counting = 18930.53448740 -18786.08772215 entropy T*S EENTRO = 0.05076717 eigenvalues EBANDS = -2163.78094238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45168924 eV energy without entropy = -383.50245641 energy(sigma->0) = -383.46861163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6031952E-02 (-0.6492895E-03) number of electron 183.9999996 magnetization augmentation part 6.1508651 magnetization Broyden mixing: rms(total) = 0.18547E-01 rms(broyden)= 0.18475E-01 rms(prec ) = 0.23013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 3.3710 2.4880 1.0561 1.0561 1.1423 1.1423 1.0549 0.8001 0.8001 0.3637 0.3637 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20316.39471497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08663018 PAW double counting = 18923.36417270 -18778.90652985 entropy T*S EENTRO = 0.04964153 eigenvalues EBANDS = -2153.04010314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45772119 eV energy without entropy = -383.50736272 energy(sigma->0) = -383.47426837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5735913E-02 (-0.2805110E-03) number of electron 183.9999996 magnetization augmentation part 6.1495836 magnetization Broyden mixing: rms(total) = 0.17734E-01 rms(broyden)= 0.17675E-01 rms(prec ) = 0.21778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2319 4.0326 2.4887 1.4847 1.1638 1.1638 1.1313 1.1313 0.8871 0.7532 0.7532 0.3600 0.3600 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20320.88984851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12130045 PAW double counting = 18915.66140114 -18771.20161081 entropy T*S EENTRO = 0.04854908 eigenvalues EBANDS = -2148.58643082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46345711 eV energy without entropy = -383.51200619 energy(sigma->0) = -383.47964013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1196149E-01 (-0.2689058E-03) number of electron 183.9999996 magnetization augmentation part 6.1496017 magnetization Broyden mixing: rms(total) = 0.13483E-01 rms(broyden)= 0.13459E-01 rms(prec ) = 0.15516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 5.2159 2.5470 2.3599 1.1043 1.1043 1.1897 1.0442 1.0442 0.7846 0.7846 0.7696 0.3615 0.3615 0.3009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20329.15199203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16596020 PAW double counting = 18902.14433021 -18757.68001664 entropy T*S EENTRO = 0.04888386 eigenvalues EBANDS = -2140.38576654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47541859 eV energy without entropy = -383.52430245 energy(sigma->0) = -383.49171321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9168063E-02 (-0.1572143E-03) number of electron 183.9999996 magnetization augmentation part 6.1494497 magnetization Broyden mixing: rms(total) = 0.48932E-02 rms(broyden)= 0.48534E-02 rms(prec ) = 0.59458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 5.9305 2.6174 2.5239 1.0973 1.0973 1.0953 1.0953 0.9992 0.9992 1.0098 0.7110 0.7110 0.3614 0.3614 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20333.72979384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18313140 PAW double counting = 18900.57911057 -18756.11496756 entropy T*S EENTRO = 0.04914195 eigenvalues EBANDS = -2135.83439152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48458665 eV energy without entropy = -383.53372860 energy(sigma->0) = -383.50096730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5309367E-02 (-0.5054318E-04) number of electron 183.9999996 magnetization augmentation part 6.1497919 magnetization Broyden mixing: rms(total) = 0.61797E-02 rms(broyden)= 0.61574E-02 rms(prec ) = 0.70566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 6.1161 2.7187 2.4954 1.1087 1.1087 1.2169 1.2169 1.1744 0.9611 0.9611 0.7140 0.7140 0.6431 0.3612 0.3612 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20334.84671451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18021716 PAW double counting = 18903.55320652 -18759.08889885 entropy T*S EENTRO = 0.04954754 eigenvalues EBANDS = -2134.72043623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48989602 eV energy without entropy = -383.53944356 energy(sigma->0) = -383.50641187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3622107E-02 (-0.1351115E-04) number of electron 183.9999996 magnetization augmentation part 6.1496400 magnetization Broyden mixing: rms(total) = 0.46929E-02 rms(broyden)= 0.46909E-02 rms(prec ) = 0.54101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 6.7467 3.1915 2.3959 1.9297 1.1039 1.1039 1.2167 1.2167 0.9410 0.9410 0.9069 0.7524 0.7524 0.7021 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20335.32254283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17528918 PAW double counting = 18907.28771048 -18762.82314271 entropy T*S EENTRO = 0.04950347 eigenvalues EBANDS = -2134.24351807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49351813 eV energy without entropy = -383.54302159 energy(sigma->0) = -383.51001928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4738376E-02 (-0.3161030E-04) number of electron 183.9999996 magnetization augmentation part 6.1495431 magnetization Broyden mixing: rms(total) = 0.23325E-02 rms(broyden)= 0.23161E-02 rms(prec ) = 0.26831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 7.2397 3.5310 2.3254 2.3254 1.1117 1.1117 1.2757 1.1846 0.9131 0.9131 0.7905 0.7905 0.9281 0.7821 0.7821 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20335.91297065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16560147 PAW double counting = 18911.15370200 -18766.68850940 entropy T*S EENTRO = 0.04926149 eigenvalues EBANDS = -2133.64852378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49825650 eV energy without entropy = -383.54751800 energy(sigma->0) = -383.51467700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1832951E-02 (-0.8077675E-05) number of electron 183.9999996 magnetization augmentation part 6.1494445 magnetization Broyden mixing: rms(total) = 0.12274E-02 rms(broyden)= 0.12193E-02 rms(prec ) = 0.14448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 7.6470 3.9282 2.4754 2.4754 1.3474 1.3474 1.1089 1.1089 1.0198 1.0198 0.8836 0.8836 0.9078 0.7434 0.7434 0.7189 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.15827344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16332004 PAW double counting = 18912.29678297 -18767.83153287 entropy T*S EENTRO = 0.04921988 eigenvalues EBANDS = -2133.40278839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50008945 eV energy without entropy = -383.54930933 energy(sigma->0) = -383.51649608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1135757E-02 (-0.4380126E-05) number of electron 183.9999996 magnetization augmentation part 6.1493977 magnetization Broyden mixing: rms(total) = 0.12466E-02 rms(broyden)= 0.12458E-02 rms(prec ) = 0.14223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 7.8730 4.4231 2.5056 2.5056 1.4604 1.4604 1.1281 1.1281 1.0441 0.9163 0.9163 0.9356 0.9356 0.7802 0.7802 0.7721 0.7721 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.25279798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16085277 PAW double counting = 18911.85387559 -18767.38864229 entropy T*S EENTRO = 0.04922780 eigenvalues EBANDS = -2133.30692346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50122521 eV energy without entropy = -383.55045301 energy(sigma->0) = -383.51763448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5793702E-03 (-0.2115837E-05) number of electron 183.9999996 magnetization augmentation part 6.1493650 magnetization Broyden mixing: rms(total) = 0.67408E-03 rms(broyden)= 0.67001E-03 rms(prec ) = 0.77775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6082 8.1013 4.6831 2.5326 2.5326 1.8535 1.8535 1.1005 1.1005 1.0940 1.0940 0.9268 0.9268 1.0139 0.7590 0.7590 0.8584 0.7790 0.7790 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.33088496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16114288 PAW double counting = 18911.80661952 -18767.34168174 entropy T*S EENTRO = 0.04928075 eigenvalues EBANDS = -2133.22946337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50180458 eV energy without entropy = -383.55108533 energy(sigma->0) = -383.51823150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3522340E-03 (-0.9321144E-06) number of electron 183.9999996 magnetization augmentation part 6.1493819 magnetization Broyden mixing: rms(total) = 0.32625E-03 rms(broyden)= 0.32469E-03 rms(prec ) = 0.39238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6342 8.3162 5.3010 2.7357 2.4307 2.1370 1.4114 1.4114 1.1189 1.1189 1.1608 1.1608 0.9442 0.9442 0.7772 0.7772 0.8150 0.8150 0.7770 0.7770 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.36322846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16054279 PAW double counting = 18910.67647425 -18766.21148608 entropy T*S EENTRO = 0.04923832 eigenvalues EBANDS = -2133.19687999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50215682 eV energy without entropy = -383.55139513 energy(sigma->0) = -383.51856959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1395919E-03 (-0.7441763E-06) number of electron 183.9999996 magnetization augmentation part 6.1494104 magnetization Broyden mixing: rms(total) = 0.47061E-03 rms(broyden)= 0.46974E-03 rms(prec ) = 0.52354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6084 8.3465 5.3394 2.6318 2.5881 1.7060 1.7060 1.4689 1.1152 1.1152 1.1348 1.1348 1.0079 1.0079 0.9221 0.9221 0.7591 0.7591 0.7893 0.7577 0.7577 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.37809919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16049452 PAW double counting = 18910.73986948 -18766.27487569 entropy T*S EENTRO = 0.04922577 eigenvalues EBANDS = -2133.18209364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50229641 eV energy without entropy = -383.55152217 energy(sigma->0) = -383.51870500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4655627E-04 (-0.1742564E-06) number of electron 183.9999996 magnetization augmentation part 6.1494003 magnetization Broyden mixing: rms(total) = 0.18119E-03 rms(broyden)= 0.18034E-03 rms(prec ) = 0.22146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6636 8.5675 5.7264 3.2214 2.5208 2.1136 1.4825 1.4825 1.4095 1.1171 1.1171 1.2354 1.2354 0.9128 0.9128 0.9714 0.9714 0.7663 0.7663 0.8381 0.7671 0.7671 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.38603748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16060715 PAW double counting = 18910.98570527 -18766.52074599 entropy T*S EENTRO = 0.04924142 eigenvalues EBANDS = -2133.17429569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50234296 eV energy without entropy = -383.55158439 energy(sigma->0) = -383.51875677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.7913490E-04 (-0.2899802E-06) number of electron 183.9999996 magnetization augmentation part 6.1493904 magnetization Broyden mixing: rms(total) = 0.12799E-03 rms(broyden)= 0.12713E-03 rms(prec ) = 0.14930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6674 8.6467 5.9246 3.3512 2.3596 2.2629 1.6099 1.6099 1.2718 1.2718 1.1292 1.1292 1.1569 1.1569 1.1411 0.9237 0.9237 0.8759 0.8759 0.7655 0.7655 0.7542 0.7542 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.40012344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16066301 PAW double counting = 18910.84364312 -18766.37869188 entropy T*S EENTRO = 0.04925485 eigenvalues EBANDS = -2133.16035011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50242210 eV energy without entropy = -383.55167695 energy(sigma->0) = -383.51884038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2049173E-04 (-0.8120566E-07) number of electron 183.9999996 magnetization augmentation part 6.1493928 magnetization Broyden mixing: rms(total) = 0.92225E-04 rms(broyden)= 0.92174E-04 rms(prec ) = 0.10918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 8.7025 6.5287 4.0906 2.6024 2.6024 1.8149 1.8149 1.4482 1.4482 1.1176 1.1176 1.2469 1.2469 0.9218 0.9218 0.9201 0.9201 0.9687 0.7655 0.7655 0.8295 0.7608 0.7608 0.3613 0.3613 0.3011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.40256951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16054776 PAW double counting = 18910.83996896 -18766.37499585 entropy T*S EENTRO = 0.04924982 eigenvalues EBANDS = -2133.15782613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50244259 eV energy without entropy = -383.55169241 energy(sigma->0) = -383.51885920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.2769463E-04 (-0.1236288E-06) number of electron 183.9999996 magnetization augmentation part 6.1494038 magnetization Broyden mixing: rms(total) = 0.76058E-04 rms(broyden)= 0.75964E-04 rms(prec ) = 0.82358E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7054 8.7676 6.5933 4.1928 2.7069 2.3829 1.8282 1.7246 1.3822 1.3822 1.1167 1.1167 1.2099 1.2099 1.1014 0.9663 0.9663 0.3011 0.3613 0.3613 0.8538 0.8538 0.7645 0.7645 0.7908 0.7908 0.7774 0.7774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.40868163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16049281 PAW double counting = 18910.84222419 -18766.37723840 entropy T*S EENTRO = 0.04925017 eigenvalues EBANDS = -2133.15169977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50247029 eV energy without entropy = -383.55172046 energy(sigma->0) = -383.51888701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1693519E-05 (-0.2791466E-07) number of electron 183.9999996 magnetization augmentation part 6.1494038 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13979.14147676 -Hartree energ DENC = -20336.41047910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16053794 PAW double counting = 18910.84616046 -18766.38118829 entropy T*S EENTRO = 0.04925143 eigenvalues EBANDS = -2133.14993678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50247198 eV energy without entropy = -383.55172341 energy(sigma->0) = -383.51888912 -------------------------------------------------------------------------------------------------------- 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 -57.5930 2 -57.4323 3 -57.9720 4 -57.6551 5 -57.5539 6 -58.0206 7 -93.0885 8 -93.5236 9 -93.0479 10 -92.7869 11 -92.7668 12 -93.1706 13 -93.5807 14 -93.1292 15 -92.8397 16 -92.7973 17 -79.3947 18 -79.7118 19 -80.4270 20 -80.2489 21 -79.4893 22 -79.8113 23 -80.4773 24 -80.3099 25 -71.9779 26 -72.2140 27 -72.2667 28 -71.9313 29 -72.1876 30 -72.3177 31 -41.7142 32 -41.6217 33 -43.4769 34 -41.2273 35 -41.1860 36 -41.2881 37 -41.7721 38 -41.8039 39 -41.7404 40 -44.7208 41 -44.6751 42 -39.7523 43 -39.7452 44 -39.6826 45 -39.7704 46 -39.6985 47 -39.8078 48 -42.9374 49 -42.9017 50 -42.8971 51 -43.0168 52 -41.7697 53 -41.6791 54 -43.5190 55 -41.3691 56 -41.3086 57 -41.4520 58 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one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005 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 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.257 -3.076 0.102 0.204 -0.036 0.015 0.032 -0.006 -3.076 1.331 -0.077 -0.161 0.035 -0.008 -0.018 0.004 0.102 -0.077 1.592 0.000 -0.006 0.137 -0.003 0.005 0.204 -0.161 0.000 1.587 0.000 -0.003 0.131 -0.002 -0.036 0.035 -0.006 0.000 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 5021.81003 3711.73687 5245.58202 608.41159 -441.65188 1353.79641 Hartree 7016.04727 5841.02856 7479.34136 510.18283 -373.67122 1316.32002 E(xc) -723.83182 -724.04680 -723.85590 0.28641 -0.28229 -0.09879 Local -14029.47719-11541.78138-14691.85168 -1110.86613 794.53678 -2673.40754 n-local -65.57665 -63.09546 -64.80879 -0.14800 -0.24698 -1.97358 augment 10.97643 10.24539 10.06837 -0.35521 1.43689 0.02478 Kinetic 2746.24978 2741.83051 2721.57143 -7.56907 19.77299 4.92084 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0394109 -11.3195645 -11.1904291 -0.0575700 -0.1057087 -0.4178704 in kB -1.9652327 -2.0151055 -1.9921169 -0.0102486 -0.0188182 -0.0743892 external PRESSURE = -1.9908183 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 ----------------------------------------------------------------------------------------------- 0.934E+02 -.321E+02 -.105E+03 -.922E+02 0.307E+02 0.102E+03 -.117E+01 0.138E+01 0.332E+01 -.303E-05 -.278E-04 0.903E-04 0.541E+02 0.182E+03 0.251E+02 -.537E+02 -.179E+03 -.247E+02 -.347E+00 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0.263E+02 0.644E+02 0.574E+02 -.107E+01 -.680E+01 -.175E+01 0.628E-04 0.375E-03 0.511E-04 -.751E+02 0.570E+02 -.463E+02 0.810E+02 -.613E+02 0.480E+02 -.573E+01 0.421E+01 -.168E+01 0.314E-03 -.224E-03 0.213E-04 -.704E+02 0.115E+02 0.648E+02 0.760E+02 -.983E+01 -.699E+02 -.533E+01 -.154E+01 0.486E+01 -.119E-03 -.159E-04 0.117E-03 -.336E+02 0.832E+02 -.321E+02 0.354E+02 -.885E+02 0.362E+02 -.185E+01 0.538E+01 -.418E+01 -.510E-04 0.146E-03 -.106E-03 ----------------------------------------------------------------------------------------------- 0.376E+02 -.595E+02 -.351E+02 -.412E-12 0.284E-13 0.149E-12 -.376E+02 0.595E+02 0.352E+02 -.492E-04 -.182E-02 -.255E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.16325 10.57962 4.64119 -0.033383 -0.005202 0.006906 7.70825 7.96461 3.93011 -0.014335 -0.043259 -0.006828 3.80119 9.14970 3.17272 -0.000193 0.019311 -0.004612 19.66214 12.75529 7.53834 0.022714 0.016075 0.019702 16.76677 11.58505 7.59908 0.052194 -0.034407 0.002975 18.14772 15.49553 7.53919 0.003718 -0.010197 -0.005125 7.77397 9.82618 4.02129 0.122678 0.054755 0.058116 4.75244 10.74211 3.43612 -0.000159 -0.019828 0.032176 10.52177 10.82472 5.17115 0.044657 -0.008757 -0.024321 13.18903 9.51757 5.15939 0.031326 -0.022776 0.019750 10.96104 8.47882 7.03418 -0.047354 -0.025410 -0.035283 18.47323 11.46993 6.84459 -0.051545 0.061557 -0.056298 19.57624 14.48820 6.86486 -0.052582 -0.031242 -0.065945 19.38703 8.41959 6.77235 0.019461 -0.039003 0.108066 17.43009 6.39238 5.70212 0.092927 0.121534 0.060369 17.28416 7.28779 8.62303 0.095361 0.031739 0.337495 8.14848 10.45808 2.53894 0.069070 -0.033411 0.064304 8.98270 10.24305 5.07898 -0.170637 -0.060824 -0.082878 5.47228 11.25526 2.01463 -0.061257 0.093890 -0.101540 3.69775 11.96117 3.86470 -0.072712 -0.012239 0.022662 18.35359 11.64045 5.20145 0.048759 0.039464 -0.005750 19.08073 9.97949 7.19145 -0.004887 -0.025664 0.010628 19.44357 14.26132 5.20759 0.040292 0.110836 -0.030516 20.99805 15.33049 7.08394 0.000392 -0.224115 -0.205908 11.56775 9.56926 5.79567 -0.021042 -0.000584 -0.008641 10.07009 9.22196 8.31060 0.153945 0.049345 0.091767 13.85369 11.10850 5.24068 0.080908 -0.019819 -0.224223 18.02795 7.37171 7.04155 0.023537 -0.068683 -0.295135 18.34943 7.68267 9.92593 -0.304436 0.252940 -0.123736 18.45592 5.12855 5.12024 -0.211626 -0.205746 0.386274 5.81269 10.01835 5.52420 0.005004 -0.013884 0.013307 6.39794 11.59868 4.99596 0.010628 0.016835 -0.009681 7.39542 10.88833 2.08783 -0.078033 0.027858 -0.051966 7.54552 7.49746 4.91293 0.002424 0.022029 0.003186 8.65815 7.58009 3.52892 0.006288 -0.009231 0.000677 6.90595 7.63269 3.25304 0.002258 -0.009141 0.002783 3.01203 9.28203 2.41660 -0.007881 -0.006502 -0.001163 3.32596 8.79727 4.10149 0.001400 0.001956 0.004779 4.46927 8.35012 2.81971 0.005478 -0.009314 -0.001005 4.91088 11.72839 1.37592 0.080392 -0.068879 0.087936 2.84241 11.70545 4.24540 0.059766 0.019878 -0.029165 11.02111 11.23373 3.82928 0.005593 0.003771 -0.011311 10.48056 11.99715 6.09039 -0.003052 0.016936 0.023628 13.90985 8.46410 5.94308 -0.002060 0.014099 -0.003264 13.24290 9.15872 3.71122 -0.015397 0.002851 -0.020300 10.02368 7.49325 6.42034 0.010294 0.001450 0.010445 12.14652 7.79515 7.61924 0.012801 0.002650 0.017121 9.12324 9.53990 8.13079 -0.127767 0.029729 -0.021895 10.53383 9.84940 8.96805 -0.032437 -0.071839 -0.069131 14.55801 11.40291 4.56369 -0.072460 -0.043418 0.066263 13.99704 11.56827 6.13232 0.031673 0.077996 0.155155 19.54744 12.78166 8.63569 0.023092 0.014319 0.007303 20.68742 12.39309 7.33989 -0.022631 -0.011924 0.008146 18.74784 12.47044 4.85649 -0.036448 -0.042154 0.038377 16.76289 11.41038 8.68489 0.024948 -0.004267 0.006247 16.12405 10.82507 7.13078 -0.042867 -0.015832 0.009172 16.31971 12.57147 7.40785 -0.021467 0.036358 -0.001037 18.12659 16.50286 7.09596 -0.006485 0.007419 -0.007807 18.21392 15.61057 8.63242 0.005958 -0.002230 0.008304 17.18277 15.01426 7.31812 0.017358 0.000742 -0.004308 19.69784 15.00440 4.63344 -0.033811 -0.091365 0.073077 21.01371 16.01216 7.76423 0.014370 0.224447 0.215937 19.72904 8.31750 5.32386 0.016870 0.000856 -0.054340 20.56353 8.01244 7.59754 -0.026716 0.000918 -0.032593 16.17525 5.77120 6.20785 -0.031962 -0.024733 -0.007548 17.19261 7.26148 4.51441 -0.008740 -0.001981 0.023564 16.15236 8.25457 8.73990 -0.001030 0.007406 -0.025357 16.78766 5.89306 8.81209 0.016272 -0.002602 -0.018315 18.51450 8.66079 10.16767 0.002491 -0.212098 -0.035668 19.14993 7.10517 10.14867 0.176575 -0.075474 0.040708 19.19402 5.34440 4.46658 0.251515 0.090650 -0.244485 18.73400 4.35860 5.73235 -0.067999 0.135434 -0.110228 ----------------------------------------------------------------------------------- total drift: -0.031932 -0.026869 0.016944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5024719787 eV energy without entropy= -383.5517234072 energy(sigma->0) = -383.51888912 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.492 0.013 2.177 5 0.672 1.506 0.017 2.195 6 0.672 1.504 0.017 2.192 7 0.667 0.958 0.331 1.955 8 0.672 0.958 0.318 1.949 9 0.677 0.963 0.267 1.907 10 0.678 0.985 0.239 1.902 11 0.679 0.981 0.235 1.896 12 0.666 0.960 0.335 1.961 13 0.672 0.958 0.317 1.947 14 0.673 0.965 0.274 1.913 15 0.678 0.978 0.233 1.890 16 0.679 0.979 0.237 1.896 17 1.244 2.951 0.010 4.205 18 1.236 2.970 0.005 4.210 19 1.242 2.951 0.010 4.203 20 1.245 2.943 0.010 4.198 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.950 0.010 4.202 24 1.245 2.948 0.011 4.203 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.974 2.196 0.006 3.176 29 0.960 2.240 0.014 3.213 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 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 0.153 0.006 0.000 0.159 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 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.165 50 0.159 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 0.158 0.002 0.000 0.160 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 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.157 0.006 0.000 0.163 63 0.152 0.001 0.000 0.153 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 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.162 0.004 0.000 0.167 71 0.163 0.004 0.000 0.167 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 707.849 User time (sec): 632.203 System time (sec): 75.645 Elapsed time (sec): 710.249 Maximum memory used (kb): 1301476. Average memory used (kb): N/A Minor page faults: 474080 Major page faults: 0 Voluntary context switches: 12881