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 07:59:28 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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.256 0.492 0.263- 17 1.65 18 1.66 2 1.87 1 1.89 8 0.156 0.538 0.224- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.334- 9 1.65 7 1.66 19 0.180 0.563 0.130- 40 0.97 8 1.67 20 0.121 0.598 0.253- 41 0.98 8 1.66 21 0.616 0.581 0.350- 54 0.98 12 1.66 22 0.639 0.499 0.484- 14 1.65 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.01 49 1.02 11 1.73 27 0.459 0.556 0.348- 51 1.01 50 1.03 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.613 0.383 0.667- 70 1.02 69 1.02 16 1.72 30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.546 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.98 42 0.365 0.562 0.250- 9 1.48 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.49 45 0.439 0.459 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.01 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.03 51 0.465 0.579 0.407- 27 1.01 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.580- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.643 0.267 0.303- 30 1.01 72 0.628 0.218 0.388- 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) 0.202678080 0.529321850 0.305230790 0.254318900 0.398567350 0.257090140 0.124153790 0.458075220 0.206967810 0.657705480 0.637244260 0.507014440 0.560967440 0.578787220 0.508868970 0.607657030 0.774102200 0.506514670 0.256388350 0.491718300 0.263411670 0.155919160 0.537543650 0.224484760 0.348066250 0.541472680 0.339730280 0.437343280 0.476760410 0.340998880 0.362420840 0.424192810 0.464376260 0.618262230 0.573022520 0.459803510 0.655426370 0.723721940 0.461749940 0.648710570 0.420450640 0.456233510 0.583485210 0.319261050 0.385330960 0.578494490 0.364248960 0.579995720 0.268761370 0.524037750 0.165031220 0.296805660 0.511722100 0.333757540 0.180162680 0.562978890 0.129916720 0.120882860 0.598456310 0.252849960 0.616138520 0.581009080 0.349919590 0.638587460 0.498511000 0.484323890 0.652479580 0.712190190 0.351194530 0.702590910 0.766061600 0.477386720 0.382945390 0.478823420 0.382005860 0.332843120 0.461608990 0.549565210 0.459465850 0.556317590 0.347823320 0.603178620 0.368408130 0.473884080 0.613462520 0.383217500 0.667469660 0.618314250 0.256548380 0.347380240 0.190878420 0.500885230 0.363639530 0.210595660 0.580242080 0.328955240 0.243521810 0.545529180 0.134591810 0.249121290 0.375373620 0.322751160 0.286022410 0.379407790 0.230435840 0.227516820 0.381856870 0.212295390 0.097681780 0.464625020 0.156856960 0.108480090 0.440668970 0.269203980 0.146326190 0.417931910 0.183407870 0.161608990 0.586835840 0.087302480 0.092117030 0.585743500 0.278141520 0.364536520 0.561726300 0.250415400 0.346625440 0.600001710 0.400776440 0.460962790 0.423845830 0.392877870 0.439139300 0.459491790 0.244273050 0.331054340 0.375221180 0.423526810 0.401916450 0.389843610 0.503241680 0.301339660 0.477961880 0.538163170 0.348707200 0.492678490 0.593388570 0.482272870 0.571462000 0.300895350 0.465441520 0.578776720 0.406732740 0.653841390 0.638635960 0.580159120 0.691831530 0.618931360 0.494089850 0.628233120 0.623200530 0.327632430 0.560631970 0.569342770 0.581103970 0.538921510 0.541715230 0.477293390 0.546306410 0.628511040 0.497493260 0.606844930 0.824622150 0.477364250 0.609915300 0.779577260 0.579554060 0.575436270 0.750054860 0.492000960 0.659551490 0.750037130 0.313327220 0.703101860 0.800215350 0.522890910 0.660115760 0.415351760 0.359346430 0.687890000 0.399679360 0.511055760 0.541684750 0.287570930 0.417960400 0.575376000 0.361947780 0.305445580 0.540860400 0.412970640 0.586653180 0.561734580 0.294418520 0.591487240 0.620009290 0.432256750 0.681353960 0.640652510 0.354633230 0.680529040 0.642628300 0.267225230 0.302813810 0.627627660 0.217913820 0.388069660 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) 0.20267808 0.52932185 0.30523079 0.25431890 0.39856735 0.25709014 0.12415379 0.45807522 0.20696781 0.65770548 0.63724426 0.50701444 0.56096744 0.57878722 0.50886897 0.60765703 0.77410220 0.50651467 0.25638835 0.49171830 0.26341167 0.15591916 0.53754365 0.22448476 0.34806625 0.54147268 0.33973028 0.43734328 0.47676041 0.34099888 0.36242084 0.42419281 0.46437626 0.61826223 0.57302252 0.45980351 0.65542637 0.72372194 0.46174994 0.64871057 0.42045064 0.45623351 0.58348521 0.31926105 0.38533096 0.57849449 0.36424896 0.57999572 0.26876137 0.52403775 0.16503122 0.29680566 0.51172210 0.33375754 0.18016268 0.56297889 0.12991672 0.12088286 0.59845631 0.25284996 0.61613852 0.58100908 0.34991959 0.63858746 0.49851100 0.48432389 0.65247958 0.71219019 0.35119453 0.70259091 0.76606160 0.47738672 0.38294539 0.47882342 0.38200586 0.33284312 0.46160899 0.54956521 0.45946585 0.55631759 0.34782332 0.60317862 0.36840813 0.47388408 0.61346252 0.38321750 0.66746966 0.61831425 0.25654838 0.34738024 0.19087842 0.50088523 0.36363953 0.21059566 0.58024208 0.32895524 0.24352181 0.54552918 0.13459181 0.24912129 0.37537362 0.32275116 0.28602241 0.37940779 0.23043584 0.22751682 0.38185687 0.21229539 0.09768178 0.46462502 0.15685696 0.10848009 0.44066897 0.26920398 0.14632619 0.41793191 0.18340787 0.16160899 0.58683584 0.08730248 0.09211703 0.58574350 0.27814152 0.36453652 0.56172630 0.25041540 0.34662544 0.60000171 0.40077644 0.46096279 0.42384583 0.39287787 0.43913930 0.45949179 0.24427305 0.33105434 0.37522118 0.42352681 0.40191645 0.38984361 0.50324168 0.30133966 0.47796188 0.53816317 0.34870720 0.49267849 0.59338857 0.48227287 0.57146200 0.30089535 0.46544152 0.57877672 0.40673274 0.65384139 0.63863596 0.58015912 0.69183153 0.61893136 0.49408985 0.62823312 0.62320053 0.32763243 0.56063197 0.56934277 0.58110397 0.53892151 0.54171523 0.47729339 0.54630641 0.62851104 0.49749326 0.60684493 0.82462215 0.47736425 0.60991530 0.77957726 0.57955406 0.57543627 0.75005486 0.49200096 0.65955149 0.75003713 0.31332722 0.70310186 0.80021535 0.52289091 0.66011576 0.41535176 0.35934643 0.68789000 0.39967936 0.51105576 0.54168475 0.28757093 0.41796040 0.57537600 0.36194778 0.30544558 0.54086040 0.41297064 0.58665318 0.56173458 0.29441852 0.59148724 0.62000929 0.43225675 0.68135396 0.64065251 0.35463323 0.68052904 0.64262830 0.26722523 0.30281381 0.62762766 0.21791382 0.38806966 position of ions in cartesian coordinates (Angst): 6.08034240 10.58643700 4.57846185 7.62956700 7.97134700 3.85635210 3.72461370 9.16150440 3.10451715 19.73116440 12.74488520 7.60521660 16.82902320 11.57574440 7.63303455 18.22971090 15.48204400 7.59772005 7.69165050 9.83436600 3.95117505 4.67757480 10.75087300 3.36727140 10.44198750 10.82945360 5.09595420 13.12029840 9.53520820 5.11498320 10.87262520 8.48385620 6.96564390 18.54786690 11.46045040 6.89705265 19.66279110 14.47443880 6.92624910 19.46131710 8.40901280 6.84350265 17.50455630 6.38522100 5.77996440 17.35483470 7.28497920 8.69993580 8.06284110 10.48075500 2.47546830 8.90416980 10.23444200 5.00636310 5.40488040 11.25957780 1.94875080 3.62648580 11.96912620 3.79274940 18.48415560 11.62018160 5.24879385 19.15762380 9.97022000 7.26485835 19.57438740 14.24380380 5.26791795 21.07772730 15.32123200 7.16080080 11.48836170 9.57646840 5.73008790 9.98529360 9.23217980 8.24347815 13.78397550 11.12635180 5.21734980 18.09535860 7.36816260 7.10826120 18.40387560 7.66435000 10.01204490 18.54942750 5.13096760 5.21070360 5.72635260 10.01770460 5.45459295 6.31786980 11.60484160 4.93432860 7.30565430 10.91058360 2.01887715 7.47363870 7.50747240 4.84126740 8.58067230 7.58815580 3.45653760 6.82550460 7.63713740 3.18443085 2.93045340 9.29250040 2.35285440 3.25440270 8.81337940 4.03805970 4.38978570 8.35863820 2.75111805 4.84826970 11.73671680 1.30953720 2.76351090 11.71487000 4.17212280 10.93609560 11.23452600 3.75623100 10.39876320 12.00003420 6.01164660 13.82888370 8.47691660 5.89316805 13.17417900 9.18983580 3.66409575 9.93163020 7.50442360 6.35290215 12.05749350 7.79687220 7.54862520 9.04018980 9.55923760 8.07244755 10.46121600 9.85356980 8.90082855 14.46818610 11.42924000 4.51343025 13.96324560 11.57553440 6.10099110 19.61524170 12.77271920 8.70238680 20.75494590 12.37862720 7.41134775 18.84699360 12.46401060 4.91448645 16.81895910 11.38685540 8.71655955 16.16764530 10.83430460 7.15940085 16.38919230 12.57022080 7.46239890 18.20534790 16.49244300 7.16046375 18.29745900 15.59154520 8.69331090 17.26308810 15.00109720 7.38001440 19.78654470 15.00074260 4.69990830 21.09305580 16.00430700 7.84336365 19.80347280 8.30703520 5.39019645 20.63670000 7.99358720 7.66583640 16.25054250 5.75141860 6.26940600 17.26128000 7.23895560 4.58168370 16.22581200 8.25941280 8.79979770 16.85203740 5.88837040 8.87230860 18.60027870 8.64513500 10.22030940 19.21957530 7.09266460 10.20793560 19.27884900 5.34450460 4.54220715 18.82882980 4.35827640 5.82104490 -------------------------------------------------------------------------------------------------------- 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 2379 Maximum index for augmentation-charges 1418 (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) : 0.1446913E+04 (-0.4418840E+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 = 13787.18572000 -Hartree energ DENC = -19306.61911327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67531123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02206094 eigenvalues EBANDS = -1103.20140412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.91252696 eV energy without entropy = 1446.89046602 energy(sigma->0) = 1446.90517332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219180E+04 (-0.1142118E+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 = 13787.18572000 -Hartree energ DENC = -19306.61911327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67531123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01683389 eigenvalues EBANDS = -2322.37614989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.73255414 eV energy without entropy = 227.71572025 energy(sigma->0) = 227.72694285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5905323E+03 (-0.5871219E+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 = 13787.18572000 -Hartree energ DENC = -19306.61911327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67531123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02749527 eigenvalues EBANDS = -2912.91914091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.79977550 eV energy without entropy = -362.82727077 energy(sigma->0) = -362.80894059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7066917E+02 (-0.7039934E+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 = 13787.18572000 -Hartree energ DENC = -19306.61911327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67531123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03898065 eigenvalues EBANDS = -2983.59980052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46894972 eV energy without entropy = -433.50793037 energy(sigma->0) = -433.48194327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586831E+01 (-0.1584472E+01) number of electron 184.0000071 magnetization augmentation part 8.2836116 magnetization Broyden mixing: rms(total) = 0.42590E+01 rms(broyden)= 0.42565E+01 rms(prec ) = 0.44193E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -19306.61911327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67531123 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03929989 eigenvalues EBANDS = -2985.18695081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05578078 eV energy without entropy = -435.09508067 energy(sigma->0) = -435.06888074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597168E+02 (-0.1480221E+02) number of electron 184.0000057 magnetization augmentation part 6.3901604 magnetization Broyden mixing: rms(total) = 0.20782E+01 rms(broyden)= 0.20774E+01 rms(prec ) = 0.21166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -19735.42543550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98672887 PAW double counting = 10117.82711350 -9972.33134126 entropy T*S EENTRO = 0.04510751 eigenvalues EBANDS = -2530.61369508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08409637 eV energy without entropy = -389.12920388 energy(sigma->0) = -389.09913220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3478528E+01 (-0.1320702E+01) number of electron 184.0000054 magnetization augmentation part 6.0975121 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -19878.00109798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20535918 PAW double counting = 15005.20966118 -14860.43402691 entropy T*S EENTRO = 0.03263215 eigenvalues EBANDS = -2392.04552189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60556866 eV energy without entropy = -385.63820082 energy(sigma->0) = -385.61644605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1468759E+01 (-0.2145743E+00) number of electron 184.0000055 magnetization augmentation part 6.1938694 magnetization Broyden mixing: rms(total) = 0.42809E+00 rms(broyden)= 0.42803E+00 rms(prec ) = 0.44729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 2.2815 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -19951.14547760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.19918587 PAW double counting = 17220.78063564 -17076.21418064 entropy T*S EENTRO = 0.03643465 eigenvalues EBANDS = -2321.22083315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13680963 eV energy without entropy = -384.17324428 energy(sigma->0) = -384.14895451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5602980E+00 (-0.1120113E+00) number of electron 184.0000055 magnetization augmentation part 6.1658053 magnetization Broyden mixing: rms(total) = 0.12375E+00 rms(broyden)= 0.12360E+00 rms(prec ) = 0.14371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.2878 1.1236 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20034.33747217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41442864 PAW double counting = 18903.43299509 -18759.17296523 entropy T*S EENTRO = 0.02892972 eigenvalues EBANDS = -2241.36985331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57651168 eV energy without entropy = -383.60544139 energy(sigma->0) = -383.58615492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4932376E-01 (-0.4879331E-01) number of electron 184.0000055 magnetization augmentation part 6.1570803 magnetization Broyden mixing: rms(total) = 0.97874E-01 rms(broyden)= 0.97698E-01 rms(prec ) = 0.11407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 2.3074 1.1395 0.9660 0.7963 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20051.83920211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85090430 PAW double counting = 18952.71555710 -18808.42186718 entropy T*S EENTRO = 0.03128741 eigenvalues EBANDS = -2224.29129303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52718791 eV energy without entropy = -383.55847532 energy(sigma->0) = -383.53761705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3835998E-01 (-0.7549625E-02) number of electron 184.0000054 magnetization augmentation part 6.1543083 magnetization Broyden mixing: rms(total) = 0.61742E-01 rms(broyden)= 0.61700E-01 rms(prec ) = 0.78369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 2.1975 1.5757 1.0686 1.0686 0.7476 0.7476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20060.64292118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04863647 PAW double counting = 18977.10213271 -18832.78404530 entropy T*S EENTRO = 0.04267546 eigenvalues EBANDS = -2215.68273170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48882794 eV energy without entropy = -383.53150340 energy(sigma->0) = -383.50305309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2135977E-01 (-0.4118758E-02) number of electron 184.0000055 magnetization augmentation part 6.1553174 magnetization Broyden mixing: rms(total) = 0.72943E-01 rms(broyden)= 0.72799E-01 rms(prec ) = 0.85742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.0371 2.0371 1.0708 1.0708 0.7553 0.7553 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20079.34313466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35838804 PAW double counting = 18960.42810847 -18816.04224191 entropy T*S EENTRO = 0.04562718 eigenvalues EBANDS = -2197.34164089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46746817 eV energy without entropy = -383.51309535 energy(sigma->0) = -383.48267723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.8741101E-02 (-0.5074046E-02) number of electron 184.0000055 magnetization augmentation part 6.1503757 magnetization Broyden mixing: rms(total) = 0.56633E-01 rms(broyden)= 0.56346E-01 rms(prec ) = 0.68751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 2.3581 2.3581 1.1004 1.1004 0.7719 0.7719 0.5283 0.5283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20087.14008303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49634322 PAW double counting = 18952.64600097 -18808.24408363 entropy T*S EENTRO = 0.04685451 eigenvalues EBANDS = -2189.69118470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45872707 eV energy without entropy = -383.50558157 energy(sigma->0) = -383.47434523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6034523E-02 (-0.1247699E-01) number of electron 184.0000054 magnetization augmentation part 6.1488916 magnetization Broyden mixing: rms(total) = 0.62568E-01 rms(broyden)= 0.62332E-01 rms(prec ) = 0.72494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 2.5413 2.5413 1.1363 1.1363 0.9682 0.7325 0.7325 0.4062 0.4062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20101.88270567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73565042 PAW double counting = 18943.24378476 -18798.80663422 entropy T*S EENTRO = 0.04911109 eigenvalues EBANDS = -2175.21932453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45269254 eV energy without entropy = -383.50180364 energy(sigma->0) = -383.46906291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4215225E-03 (-0.1034018E-01) number of electron 184.0000054 magnetization augmentation part 6.1508432 magnetization Broyden mixing: rms(total) = 0.71036E-01 rms(broyden)= 0.70811E-01 rms(prec ) = 0.79525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 3.0067 2.5791 1.1315 1.1315 1.0113 0.8183 0.8183 0.6576 0.3463 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20110.01393217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83927227 PAW double counting = 18931.41707688 -18786.96345017 entropy T*S EENTRO = 0.05212851 eigenvalues EBANDS = -2167.21163497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45311407 eV energy without entropy = -383.50524257 energy(sigma->0) = -383.47049023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2806983E-02 (-0.1156043E-02) number of electron 184.0000054 magnetization augmentation part 6.1483118 magnetization Broyden mixing: rms(total) = 0.29217E-01 rms(broyden)= 0.29088E-01 rms(prec ) = 0.35207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 3.2159 2.5289 1.1791 1.1291 1.1291 0.8517 0.8517 0.6372 0.6372 0.3514 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20120.30064412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97289908 PAW double counting = 18915.50397111 -18771.03823507 entropy T*S EENTRO = 0.05210311 eigenvalues EBANDS = -2157.06782678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45030708 eV energy without entropy = -383.50241019 energy(sigma->0) = -383.46767479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5600195E-02 (-0.6268468E-03) number of electron 184.0000054 magnetization augmentation part 6.1455196 magnetization Broyden mixing: rms(total) = 0.17100E-01 rms(broyden)= 0.17018E-01 rms(prec ) = 0.21745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 3.4661 2.5140 1.2980 1.1960 1.1960 0.8540 0.8540 0.7841 0.6930 0.6930 0.3523 0.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20125.39718417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02286544 PAW double counting = 18907.08242943 -18762.61697938 entropy T*S EENTRO = 0.05083238 eigenvalues EBANDS = -2152.02529659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45590728 eV energy without entropy = -383.50673966 energy(sigma->0) = -383.47285141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9925482E-02 (-0.7618171E-03) number of electron 184.0000054 magnetization augmentation part 6.1453414 magnetization Broyden mixing: rms(total) = 0.29341E-01 rms(broyden)= 0.29257E-01 rms(prec ) = 0.33245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 3.5088 2.5153 1.2575 1.2575 1.1744 0.8970 0.8970 0.7196 0.7196 0.6252 0.6252 0.3544 0.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20131.15964745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05708380 PAW double counting = 18897.80059879 -18753.33186074 entropy T*S EENTRO = 0.04892849 eigenvalues EBANDS = -2146.30836124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46583276 eV energy without entropy = -383.51476125 energy(sigma->0) = -383.48214226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6871252E-03 (-0.2030956E-03) number of electron 184.0000054 magnetization augmentation part 6.1456025 magnetization Broyden mixing: rms(total) = 0.16335E-01 rms(broyden)= 0.16306E-01 rms(prec ) = 0.19174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 4.0690 2.5087 1.9620 1.2687 1.0910 1.0910 0.7931 0.7931 0.6673 0.6673 0.5874 0.5388 0.3539 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20132.08406740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06527499 PAW double counting = 18897.08417212 -18752.61575660 entropy T*S EENTRO = 0.05000699 eigenvalues EBANDS = -2145.39357559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46651989 eV energy without entropy = -383.51652688 energy(sigma->0) = -383.48318888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9015206E-02 (-0.1417215E-03) number of electron 184.0000054 magnetization augmentation part 6.1449729 magnetization Broyden mixing: rms(total) = 0.17997E-01 rms(broyden)= 0.17993E-01 rms(prec ) = 0.20401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 4.6547 2.5315 2.2622 1.3820 1.0621 1.0621 0.8928 0.8928 0.7490 0.7490 0.6807 0.6807 0.5268 0.3546 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20137.50487661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09392272 PAW double counting = 18891.86995267 -18747.40034953 entropy T*S EENTRO = 0.04945524 eigenvalues EBANDS = -2140.01106519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47553509 eV energy without entropy = -383.52499034 energy(sigma->0) = -383.49202017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7157245E-02 (-0.9921338E-04) number of electron 184.0000054 magnetization augmentation part 6.1456728 magnetization Broyden mixing: rms(total) = 0.10587E-01 rms(broyden)= 0.10573E-01 rms(prec ) = 0.12237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 5.6177 2.6506 2.2444 1.8843 1.1052 1.1052 0.9816 0.9816 0.7599 0.7599 0.7079 0.7079 0.6614 0.5461 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20140.37969105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09697005 PAW double counting = 18891.60604209 -18747.13420483 entropy T*S EENTRO = 0.04978040 eigenvalues EBANDS = -2137.14901459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48269234 eV energy without entropy = -383.53247274 energy(sigma->0) = -383.49928580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7431974E-02 (-0.7778622E-04) number of electron 184.0000054 magnetization augmentation part 6.1458250 magnetization Broyden mixing: rms(total) = 0.31395E-02 rms(broyden)= 0.30788E-02 rms(prec ) = 0.37787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 5.9963 2.7052 2.4468 1.5420 1.5420 1.0348 1.0348 0.9853 0.9853 0.7590 0.7590 0.6965 0.6965 0.6561 0.3547 0.3547 0.5397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20142.55422363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09434094 PAW double counting = 18893.91641099 -18749.44230863 entropy T*S EENTRO = 0.05003098 eigenvalues EBANDS = -2134.98180056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49012431 eV energy without entropy = -383.54015529 energy(sigma->0) = -383.50680130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2978864E-02 (-0.1675082E-04) number of electron 184.0000054 magnetization augmentation part 6.1459165 magnetization Broyden mixing: rms(total) = 0.52507E-02 rms(broyden)= 0.52323E-02 rms(prec ) = 0.58831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 6.5237 3.0147 2.3831 1.7150 1.7150 1.0571 1.0571 0.7466 0.7466 0.7286 0.7286 0.9378 0.8838 0.8838 0.8479 0.3547 0.3547 0.5283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20143.19609917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09379505 PAW double counting = 18896.14008905 -18751.66595712 entropy T*S EENTRO = 0.05016056 eigenvalues EBANDS = -2134.34251713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49310318 eV energy without entropy = -383.54326373 energy(sigma->0) = -383.50982336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3362433E-02 (-0.1413574E-04) number of electron 184.0000054 magnetization augmentation part 6.1456407 magnetization Broyden mixing: rms(total) = 0.27450E-02 rms(broyden)= 0.27431E-02 rms(prec ) = 0.31170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 7.0781 3.2153 2.3065 1.9355 1.9355 1.0512 1.0512 1.0542 1.0542 0.9468 0.9468 0.7366 0.7366 0.7108 0.7108 0.3547 0.3547 0.6454 0.5366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20143.72500020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08967822 PAW double counting = 18898.42341850 -18753.94930164 entropy T*S EENTRO = 0.05018637 eigenvalues EBANDS = -2133.81287245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49646561 eV energy without entropy = -383.54665198 energy(sigma->0) = -383.51319440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1500274E-02 (-0.6151153E-05) number of electron 184.0000054 magnetization augmentation part 6.1456021 magnetization Broyden mixing: rms(total) = 0.19783E-02 rms(broyden)= 0.19744E-02 rms(prec ) = 0.23073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 7.5359 3.8184 2.3439 2.3439 1.4639 1.4639 1.0556 1.0444 1.0444 0.9155 0.9155 0.7414 0.7414 0.7094 0.7094 0.7927 0.7927 0.3547 0.3547 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20143.97084332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08753544 PAW double counting = 18898.44730641 -18753.97295845 entropy T*S EENTRO = 0.05013800 eigenvalues EBANDS = -2133.56656956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49796588 eV energy without entropy = -383.54810388 energy(sigma->0) = -383.51467855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1380533E-02 (-0.6751577E-05) number of electron 184.0000054 magnetization augmentation part 6.1455859 magnetization Broyden mixing: rms(total) = 0.15241E-02 rms(broyden)= 0.15186E-02 rms(prec ) = 0.17020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 7.7415 4.0173 2.4015 2.4015 1.7166 1.7166 1.0800 1.0800 0.9907 0.9907 0.9189 0.7456 0.7456 0.8077 0.8077 0.7249 0.7249 0.3547 0.3547 0.6701 0.5344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.11347362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08449231 PAW double counting = 18899.25746090 -18754.78314984 entropy T*S EENTRO = 0.05005904 eigenvalues EBANDS = -2133.42216079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49934642 eV energy without entropy = -383.54940545 energy(sigma->0) = -383.51603276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4949791E-03 (-0.1249074E-05) number of electron 184.0000054 magnetization augmentation part 6.1455654 magnetization Broyden mixing: rms(total) = 0.67824E-03 rms(broyden)= 0.67525E-03 rms(prec ) = 0.78831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 7.9921 4.1270 2.4310 2.4310 1.8919 1.8919 1.1233 1.1233 1.0455 1.0455 0.7475 0.7475 0.8833 0.8833 0.8057 0.8057 0.7221 0.7221 0.3547 0.3547 0.6953 0.5334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.16777220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08382810 PAW double counting = 18898.81219098 -18754.33792213 entropy T*S EENTRO = 0.05005141 eigenvalues EBANDS = -2133.36764315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49984139 eV energy without entropy = -383.54989281 energy(sigma->0) = -383.51652520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4141964E-03 (-0.1621218E-05) number of electron 184.0000054 magnetization augmentation part 6.1455657 magnetization Broyden mixing: rms(total) = 0.58872E-03 rms(broyden)= 0.58596E-03 rms(prec ) = 0.67010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 8.2175 5.1734 2.6033 2.6033 1.9562 1.7048 1.7048 1.1162 1.1162 1.0521 0.9641 0.9641 0.9219 0.7455 0.7455 0.8015 0.8015 0.7236 0.7236 0.3547 0.3547 0.6965 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.21678973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08356395 PAW double counting = 18898.20715411 -18753.73295697 entropy T*S EENTRO = 0.05004338 eigenvalues EBANDS = -2133.31869593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50025559 eV energy without entropy = -383.55029897 energy(sigma->0) = -383.51693672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2686354E-03 (-0.1028406E-05) number of electron 184.0000054 magnetization augmentation part 6.1455437 magnetization Broyden mixing: rms(total) = 0.42316E-03 rms(broyden)= 0.42239E-03 rms(prec ) = 0.46368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 8.3548 5.3578 2.8038 2.6770 1.8952 1.8018 1.8018 1.2217 1.0278 1.0278 0.9383 0.9383 0.7454 0.7454 0.8838 0.8838 0.8257 0.8257 0.7167 0.7167 0.3547 0.3547 0.6850 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.24286940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08349882 PAW double counting = 18898.42298244 -18753.94892098 entropy T*S EENTRO = 0.05008547 eigenvalues EBANDS = -2133.29272617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50052423 eV energy without entropy = -383.55060970 energy(sigma->0) = -383.51721938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6299060E-04 (-0.2628314E-06) number of electron 184.0000054 magnetization augmentation part 6.1455394 magnetization Broyden mixing: rms(total) = 0.49397E-03 rms(broyden)= 0.49366E-03 rms(prec ) = 0.54063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 8.4613 5.5095 2.7099 2.7099 2.1179 2.1179 1.5012 1.2561 1.2561 1.1049 1.1049 0.9935 0.9935 0.7454 0.7454 0.3547 0.3547 0.7968 0.7968 0.8743 0.8743 0.7194 0.7194 0.7003 0.5334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.24785526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08323916 PAW double counting = 18898.28506616 -18753.81092211 entropy T*S EENTRO = 0.05007705 eigenvalues EBANDS = -2133.28761782 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50058722 eV energy without entropy = -383.55066427 energy(sigma->0) = -383.51727957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4682333E-04 (-0.1542653E-06) number of electron 184.0000054 magnetization augmentation part 6.1455592 magnetization Broyden mixing: rms(total) = 0.16671E-03 rms(broyden)= 0.16556E-03 rms(prec ) = 0.19373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6555 8.6118 5.9502 3.4606 2.8049 2.1285 2.1285 1.8556 1.3785 1.3785 1.0999 1.0999 0.9671 0.9671 1.0081 0.3547 0.3547 0.7457 0.7457 0.8779 0.8779 0.7923 0.7923 0.7184 0.7184 0.6915 0.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.24292644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08284801 PAW double counting = 18898.32369179 -18753.84947183 entropy T*S EENTRO = 0.05006673 eigenvalues EBANDS = -2133.29226789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50063404 eV energy without entropy = -383.55070077 energy(sigma->0) = -383.51732295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5123327E-04 (-0.2240614E-06) number of electron 184.0000054 magnetization augmentation part 6.1455669 magnetization Broyden mixing: rms(total) = 0.25516E-03 rms(broyden)= 0.25447E-03 rms(prec ) = 0.27275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 8.7172 6.0344 3.4545 2.7228 2.0918 2.0918 2.0966 1.3951 1.1606 1.1606 1.0869 1.0869 0.3547 0.3547 0.7454 0.7454 0.9441 0.9441 0.9433 0.9433 0.8087 0.8087 0.7190 0.7190 0.7663 0.7019 0.5334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.25457808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08290540 PAW double counting = 18898.22646984 -18753.75223263 entropy T*S EENTRO = 0.05004829 eigenvalues EBANDS = -2133.28072368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50068527 eV energy without entropy = -383.55073356 energy(sigma->0) = -383.51736804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3422958E-05 (-0.5455373E-07) number of electron 184.0000054 magnetization augmentation part 6.1455669 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13787.18572000 -Hartree energ DENC = -20144.25885565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08300958 PAW double counting = 18898.26412432 -18753.78992170 entropy T*S EENTRO = 0.05005531 eigenvalues EBANDS = -2133.27652615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50068870 eV energy without entropy = -383.55074401 energy(sigma->0) = -383.51737380 -------------------------------------------------------------------------------------------------------- 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 -57.5871 2 -57.4205 3 -57.9738 4 -57.6511 5 -57.5883 6 -58.0284 7 -93.0726 8 -93.5159 9 -93.0534 10 -92.7886 11 -92.7813 12 -93.2054 13 -93.5737 14 -93.1464 15 -92.8321 16 -92.7963 17 -79.3764 18 -79.7032 19 -80.4509 20 -80.2602 21 -79.5012 22 -79.8051 23 -80.4894 24 -80.2892 25 -71.9722 26 -72.2373 27 -72.2624 28 -71.9511 29 -72.1570 30 -72.3398 31 -41.7137 32 -41.6191 33 -43.3939 34 -41.2227 35 -41.1773 36 -41.2846 37 -41.7728 38 -41.8045 39 -41.7381 40 -44.7454 41 -44.6209 42 -39.7984 43 -39.7666 44 -39.7172 45 -39.7846 46 -39.7252 47 -39.8257 48 -42.9594 49 -42.8993 50 -42.8327 51 -43.0845 52 -41.7648 53 -41.6813 54 -43.5740 55 -41.3862 56 -41.3198 57 -41.4599 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 -0.005 -0.013 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -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 -4.310 0.005 -0.002 8.435 -0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.010 -0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.259 -3.077 0.100 0.201 -0.042 0.015 0.031 -0.007 -3.077 1.332 -0.075 -0.158 0.038 -0.008 -0.017 0.004 0.100 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.201 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.042 0.038 -0.005 0.001 1.601 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5055.62160 3572.90497 5158.64657 598.60100 -446.51295 1356.02048 Hartree 7057.46869 5698.21507 7388.59377 499.72550 -375.47399 1316.04732 E(xc) -723.76022 -723.94752 -723.78912 0.27188 -0.30636 -0.11366 Local -14106.31314-11258.85767-14514.24641 -1091.01592 800.38539 -2674.14074 n-local -65.28275 -62.97667 -64.53569 0.12775 -0.20511 -1.48871 augment 11.04046 10.14874 10.06536 -0.31092 1.46955 -0.03259 Kinetic 2746.62746 2740.39356 2721.23930 -7.31283 20.87770 3.87276 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8351610 -11.3567689 -11.2634771 0.0864457 0.2342233 0.1648518 in kB -2.1068919 -2.0217286 -2.0051208 0.0153890 0.0416964 0.0293469 external PRESSURE = -2.0445804 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 ----------------------------------------------------------------------------------------------- 0.917E+02 -.320E+02 -.107E+03 -.906E+02 0.306E+02 0.104E+03 -.113E+01 0.133E+01 0.325E+01 -.203E-04 -.319E-04 0.152E-03 0.525E+02 0.182E+03 0.261E+02 -.521E+02 -.179E+03 -.258E+02 -.332E+00 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0.281E+02 0.646E+02 0.551E+02 -.129E+01 -.679E+01 -.153E+01 -.221E-03 -.102E-02 -.111E-03 -.753E+02 0.564E+02 -.445E+02 0.811E+02 -.606E+02 0.460E+02 -.575E+01 0.410E+01 -.149E+01 -.885E-03 0.630E-03 -.119E-03 -.693E+02 0.116E+02 0.653E+02 0.746E+02 -.100E+02 -.704E+02 -.520E+01 -.152E+01 0.491E+01 0.459E-03 0.151E-03 -.375E-03 -.335E+02 0.831E+02 -.321E+02 0.353E+02 -.882E+02 0.361E+02 -.185E+01 0.537E+01 -.415E+01 0.173E-03 -.419E-03 0.397E-03 ----------------------------------------------------------------------------------------------- 0.417E+02 -.605E+02 -.318E+02 -.171E-12 -.171E-12 0.284E-13 -.417E+02 0.605E+02 0.318E+02 -.241E-04 0.292E-03 0.992E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08034 10.58644 4.57846 0.033421 -0.028415 -0.026787 7.62957 7.97135 3.85635 0.003718 -0.002715 -0.005508 3.72461 9.16150 3.10452 -0.011612 -0.014837 -0.000889 19.73116 12.74489 7.60522 0.004398 0.003986 0.027710 16.82902 11.57574 7.63303 0.017188 0.002204 -0.028998 18.22971 15.48204 7.59772 -0.018375 -0.014953 -0.013427 7.69165 9.83437 3.95118 0.076344 0.013559 0.041671 4.67757 10.75087 3.36727 0.040553 -0.078941 0.042473 10.44199 10.82945 5.09595 -0.025956 -0.150819 0.050371 13.12030 9.53521 5.11498 -0.072703 0.043660 0.028198 10.87263 8.48386 6.96564 -0.022112 0.056175 -0.064645 18.54787 11.46045 6.89705 0.037375 -0.036635 -0.050464 19.66279 14.47444 6.92625 -0.059742 0.034928 -0.013975 19.46132 8.40901 6.84350 0.007386 0.005166 -0.011719 17.50456 6.38522 5.77996 0.055387 0.051668 -0.085734 17.35483 7.28498 8.69994 -0.025392 -0.034071 0.120709 8.06284 10.48075 2.47547 -0.074672 0.059868 -0.070800 8.90417 10.23444 5.00636 -0.039078 0.030905 -0.026194 5.40488 11.25958 1.94875 -0.059806 0.110087 -0.126420 3.62649 11.96913 3.79275 -0.390311 -0.000930 0.140363 18.48416 11.62018 5.24879 -0.087494 -0.122963 0.117574 19.15762 9.97022 7.26486 -0.051301 0.019285 -0.012397 19.57439 14.24380 5.26792 -0.073338 -0.008554 0.054794 21.07773 15.32123 7.16080 0.050334 -0.105586 -0.087840 11.48836 9.57647 5.73009 -0.040794 -0.019152 0.011148 9.98529 9.23218 8.24348 0.238067 0.071956 0.145679 13.78398 11.12635 5.21735 0.240627 -0.054635 -0.713041 18.09536 7.36816 7.10826 0.032667 0.003411 -0.065079 18.40388 7.66435 10.01204 -0.068852 0.252241 -0.011793 18.54943 5.13097 5.21070 -0.098569 -0.249503 0.320245 5.72635 10.01770 5.45459 0.008112 0.002532 0.036699 6.31787 11.60484 4.93433 -0.004835 -0.006123 0.005431 7.30565 10.91058 2.01888 0.090223 -0.090140 0.083994 7.47364 7.50747 4.84127 -0.015116 0.013859 0.019654 8.58067 7.58816 3.45654 -0.004089 -0.000267 -0.017172 6.82550 7.63714 3.18443 -0.014612 -0.034315 -0.018776 2.93045 9.29250 2.35285 0.004276 -0.006954 0.006498 3.25440 8.81338 4.03806 0.000778 -0.002106 -0.009603 4.38979 8.35864 2.75112 -0.011718 0.009914 0.005047 4.84827 11.73672 1.30954 0.067434 -0.056948 0.067675 2.76351 11.71487 4.17212 0.314363 0.091829 -0.143731 10.93610 11.23453 3.75623 0.041455 0.023366 -0.081971 10.39876 12.00003 6.01165 -0.017454 0.069421 0.051393 13.82888 8.47692 5.89317 0.041847 -0.036795 0.036984 13.17418 9.18984 3.66410 0.014396 0.017915 -0.028208 9.93163 7.50442 6.35290 -0.005717 -0.019810 -0.008085 12.05749 7.79687 7.54863 0.001530 0.000341 0.026060 9.04019 9.55924 8.07245 -0.128738 0.027643 -0.036069 10.46122 9.85357 8.90083 -0.080665 -0.109583 -0.109856 14.46819 11.42924 4.51343 -0.261648 -0.123062 0.264718 13.96325 11.57553 6.10099 0.059312 0.165129 0.407268 19.61524 12.77272 8.70239 0.002947 0.022268 -0.000518 20.75495 12.37863 7.41135 0.001751 -0.039181 -0.001397 18.84699 12.46401 4.91449 0.061752 0.101690 -0.023010 16.81896 11.38686 8.71656 0.044366 -0.011950 0.013894 16.16765 10.83430 7.15940 0.016087 -0.021710 -0.015422 16.38919 12.57022 7.46240 0.010965 0.027654 -0.016502 18.20535 16.49244 7.16046 -0.003700 -0.007941 -0.001040 18.29746 15.59155 8.69331 0.016268 -0.006916 -0.046992 17.26309 15.00110 7.38001 0.032330 0.008721 -0.009923 19.78654 15.00074 4.69991 0.014611 0.018034 -0.014100 21.09306 16.00431 7.84336 -0.004702 0.110957 0.123864 19.80347 8.30704 5.39020 0.004957 0.007821 0.025392 20.63670 7.99359 7.66584 -0.034116 0.006718 -0.015402 16.25054 5.75142 6.26941 -0.036784 -0.019759 0.030172 17.26128 7.23896 4.58168 0.001011 0.010029 0.032744 16.22581 8.25941 8.79980 0.014208 -0.016263 -0.004856 16.85204 5.88837 8.87231 0.017163 0.032476 -0.007328 18.60028 8.64514 10.22031 -0.031548 -0.184736 -0.027255 19.21958 7.09266 10.20794 0.071618 -0.054209 0.012899 19.27885 5.34450 4.54221 0.152806 0.049540 -0.142961 18.82883 4.35828 5.82104 -0.068488 0.194522 -0.155433 ----------------------------------------------------------------------------------- total drift: 0.024549 -0.031672 -0.005513 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5006886966 eV energy without entropy= -383.5507440070 energy(sigma->0) = -383.51737380 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.506 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.503 0.017 2.193 6 0.671 1.502 0.017 2.190 7 0.667 0.958 0.332 1.958 8 0.673 0.961 0.320 1.955 9 0.678 0.963 0.266 1.906 10 0.679 0.985 0.239 1.902 11 0.679 0.980 0.234 1.894 12 0.665 0.955 0.332 1.952 13 0.672 0.959 0.318 1.948 14 0.673 0.964 0.273 1.910 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.243 2.949 0.010 4.202 18 1.236 2.970 0.005 4.210 19 1.242 2.952 0.010 4.204 20 1.245 2.941 0.010 4.196 21 1.243 2.950 0.010 4.203 22 1.234 2.975 0.005 4.214 23 1.242 2.952 0.010 4.204 24 1.245 2.947 0.011 4.202 25 0.974 2.192 0.006 3.172 26 0.964 2.232 0.014 3.210 27 0.963 2.236 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.962 2.237 0.014 3.213 30 0.964 2.232 0.014 3.210 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.153 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 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.164 50 0.158 0.004 0.000 0.162 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 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 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 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 0.166 71 0.162 0.004 0.000 0.166 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.10 55.76 3.03 91.88 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): 689.469 User time (sec): 622.033 System time (sec): 67.436 Elapsed time (sec): 690.581 Maximum memory used (kb): 1303280. Average memory used (kb): N/A Minor page faults: 389797 Major page faults: 0 Voluntary context switches: 11516