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 05:51:17 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.557 0.580 0.502- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.348- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.573 0.366 0.571- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.274 0.523 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.610 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.353- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.608 0.384 0.658- 69 1.02 70 1.02 16 1.72 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.585 0.286- 20 0.97 42 0.370 0.561 0.259- 9 1.49 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.458 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.469 0.578 0.413- 27 1.02 52 0.648 0.639 0.571- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.571 0.574- 5 1.10 56 0.535 0.542 0.470- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.673- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.380- 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) 0.207855180 0.528238410 0.314015470 0.259622080 0.397901990 0.265616280 0.129494260 0.457053070 0.215323710 0.652750330 0.637908150 0.498439610 0.556633340 0.580027510 0.501625620 0.602547260 0.774826690 0.498301960 0.261643930 0.491022940 0.272295780 0.161187800 0.536626520 0.233047110 0.353201120 0.540628730 0.348729630 0.441965410 0.475568840 0.348064760 0.367529750 0.423225420 0.472922720 0.613349980 0.574028620 0.451155150 0.650250710 0.724435030 0.453534540 0.643324300 0.421314320 0.447425260 0.578382130 0.319817990 0.376848070 0.573092870 0.365516760 0.571470780 0.274032510 0.523268650 0.173885180 0.301837300 0.511516790 0.342849950 0.185648590 0.562586550 0.138808230 0.125945710 0.597675620 0.260683550 0.609970390 0.582393570 0.341456550 0.633199130 0.499368780 0.474975630 0.646494530 0.713309320 0.343000250 0.697733210 0.765985600 0.469363450 0.387868340 0.477591510 0.390227170 0.338255750 0.460902300 0.558354160 0.463194200 0.555742770 0.353139970 0.597954400 0.369000060 0.465193850 0.608453310 0.384438890 0.658111680 0.613082190 0.256989600 0.338789960 0.196193490 0.499679470 0.372478480 0.215761010 0.579112080 0.337927160 0.248800330 0.544456940 0.143457000 0.254421480 0.374694630 0.331247710 0.291307610 0.378774530 0.238866290 0.232851880 0.381031980 0.220772990 0.103004270 0.463451170 0.165230570 0.113875420 0.439485440 0.277538470 0.151797990 0.417084350 0.191798410 0.167006710 0.585712280 0.095883640 0.097465680 0.585240590 0.286269290 0.369650070 0.560682240 0.259093010 0.351999670 0.599298460 0.409750920 0.466303080 0.423719040 0.401108010 0.444195730 0.457801350 0.251684080 0.336121630 0.374160900 0.432429560 0.407032740 0.388955670 0.511905280 0.306681770 0.477485420 0.547080000 0.354182840 0.491664850 0.602075720 0.487129820 0.570073090 0.308996320 0.468588890 0.578011920 0.413119290 0.648462780 0.639206960 0.571478900 0.686853020 0.619411460 0.485964240 0.622832850 0.624256480 0.319033800 0.556434800 0.570637080 0.573892960 0.535397050 0.542128440 0.469776390 0.541705750 0.629462340 0.489512010 0.601705900 0.825252170 0.468863570 0.604565630 0.780409000 0.571286670 0.570428780 0.750727410 0.483291500 0.653896260 0.750951600 0.304901030 0.698010660 0.800939640 0.514020820 0.654727010 0.416212970 0.350420310 0.682539200 0.400926480 0.502102220 0.536522920 0.288120610 0.409621700 0.570113790 0.362775200 0.297233160 0.535801770 0.414731550 0.578530470 0.556193050 0.295792240 0.583586090 0.614866060 0.433128720 0.673440710 0.635515160 0.355439150 0.671963630 0.637662040 0.268195940 0.294662810 0.622571300 0.219110020 0.379856850 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) 0.20785518 0.52823841 0.31401547 0.25962208 0.39790199 0.26561628 0.12949426 0.45705307 0.21532371 0.65275033 0.63790815 0.49843961 0.55663334 0.58002751 0.50162562 0.60254726 0.77482669 0.49830196 0.26164393 0.49102294 0.27229578 0.16118780 0.53662652 0.23304711 0.35320112 0.54062873 0.34872963 0.44196541 0.47556884 0.34806476 0.36752975 0.42322542 0.47292272 0.61334998 0.57402862 0.45115515 0.65025071 0.72443503 0.45353454 0.64332430 0.42131432 0.44742526 0.57838213 0.31981799 0.37684807 0.57309287 0.36551676 0.57147078 0.27403251 0.52326865 0.17388518 0.30183730 0.51151679 0.34284995 0.18564859 0.56258655 0.13880823 0.12594571 0.59767562 0.26068355 0.60997039 0.58239357 0.34145655 0.63319913 0.49936878 0.47497563 0.64649453 0.71330932 0.34300025 0.69773321 0.76598560 0.46936345 0.38786834 0.47759151 0.39022717 0.33825575 0.46090230 0.55835416 0.46319420 0.55574277 0.35313997 0.59795440 0.36900006 0.46519385 0.60845331 0.38443889 0.65811168 0.61308219 0.25698960 0.33878996 0.19619349 0.49967947 0.37247848 0.21576101 0.57911208 0.33792716 0.24880033 0.54445694 0.14345700 0.25442148 0.37469463 0.33124771 0.29130761 0.37877453 0.23886629 0.23285188 0.38103198 0.22077299 0.10300427 0.46345117 0.16523057 0.11387542 0.43948544 0.27753847 0.15179799 0.41708435 0.19179841 0.16700671 0.58571228 0.09588364 0.09746568 0.58524059 0.28626929 0.36965007 0.56068224 0.25909301 0.35199967 0.59929846 0.40975092 0.46630308 0.42371904 0.40110801 0.44419573 0.45780135 0.25168408 0.33612163 0.37416090 0.43242956 0.40703274 0.38895567 0.51190528 0.30668177 0.47748542 0.54708000 0.35418284 0.49166485 0.60207572 0.48712982 0.57007309 0.30899632 0.46858889 0.57801192 0.41311929 0.64846278 0.63920696 0.57147890 0.68685302 0.61941146 0.48596424 0.62283285 0.62425648 0.31903380 0.55643480 0.57063708 0.57389296 0.53539705 0.54212844 0.46977639 0.54170575 0.62946234 0.48951201 0.60170590 0.82525217 0.46886357 0.60456563 0.78040900 0.57128667 0.57042878 0.75072741 0.48329150 0.65389626 0.75095160 0.30490103 0.69801066 0.80093964 0.51402082 0.65472701 0.41621297 0.35042031 0.68253920 0.40092648 0.50210222 0.53652292 0.28812061 0.40962170 0.57011379 0.36277520 0.29723316 0.53580177 0.41473155 0.57853047 0.55619305 0.29579224 0.58358609 0.61486606 0.43312872 0.67344071 0.63551516 0.35543915 0.67196363 0.63766204 0.26819594 0.29466281 0.62257130 0.21911002 0.37985685 position of ions in cartesian coordinates (Angst): 6.23565540 10.56476820 4.71023205 7.78866240 7.95803980 3.98424420 3.88482780 9.14106140 3.22985565 19.58250990 12.75816300 7.47659415 16.69900020 11.60055020 7.52438430 18.07641780 15.49653380 7.47452940 7.84931790 9.82045880 4.08443670 4.83563400 10.73253040 3.49570665 10.59603360 10.81257460 5.23094445 13.25896230 9.51137680 5.22097140 11.02589250 8.46450840 7.09384080 18.40049940 11.48057240 6.76732725 19.50752130 14.48870060 6.80301810 19.29972900 8.42628640 6.71137890 17.35146390 6.39635980 5.65272105 17.19278610 7.31033520 8.57206170 8.22097530 10.46537300 2.60827770 9.05511900 10.23033580 5.14274925 5.56945770 11.25173100 2.08212345 3.77837130 11.95351240 3.91025325 18.29911170 11.64787140 5.12184825 18.99597390 9.98737560 7.12463445 19.39483590 14.26618640 5.14500375 20.93199630 15.31971200 7.04045175 11.63605020 9.55183020 5.85340755 10.14767250 9.21804600 8.37531240 13.89582600 11.11485540 5.29709955 17.93863200 7.38000120 6.97790775 18.25359930 7.68877780 9.87167520 18.39246570 5.13979200 5.08184940 5.88580470 9.99358940 5.58717720 6.47283030 11.58224160 5.06890740 7.46400990 10.88913880 2.15185500 7.63264440 7.49389260 4.96871565 8.73922830 7.57549060 3.58299435 6.98555640 7.62063960 3.31159485 3.09012810 9.26902340 2.47845855 3.41626260 8.78970880 4.16307705 4.55393970 8.34168700 2.87697615 5.01020130 11.71424560 1.43825460 2.92397040 11.70481180 4.29403935 11.08950210 11.21364480 3.88639515 10.55999010 11.98596920 6.14626380 13.98909240 8.47438080 6.01662015 13.32587190 9.15602700 3.77526120 10.08364890 7.48321800 6.48644340 12.21098220 7.77911340 7.67857920 9.20045310 9.54970840 8.20620000 10.62548520 9.83329700 9.03113580 14.61389460 11.40146180 4.63494480 14.05766670 11.56023840 6.19678935 19.45388340 12.78413920 8.57218350 20.60559060 12.38822920 7.28946360 18.68498550 12.48512960 4.78550700 16.69304400 11.41274160 8.60839440 16.06191150 10.84256880 7.04664585 16.25117250 12.58924680 7.34268015 18.05117700 16.50504340 7.03295355 18.13696890 15.60818000 8.56930005 17.11286340 15.01454820 7.24937250 19.61688780 15.01903200 4.57351545 20.94031980 16.01879280 7.71031230 19.64181030 8.32425940 5.25630465 20.47617600 8.01852960 7.53153330 16.09568760 5.76241220 6.14432550 17.10341370 7.25550400 4.45849740 16.07405310 8.29463100 8.67795705 16.68579150 5.91584480 8.75379135 18.44598180 8.66257440 10.10161065 19.06545480 7.10878300 10.07945445 19.12986120 5.36391880 4.41994215 18.67713900 4.38220040 5.69785275 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2388 Maximum index for augmentation-charges 1420 (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) : 0.1448828E+04 (-0.4419709E+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 = 14189.84283397 -Hartree energ DENC = -19707.82460050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85265844 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00058454 eigenvalues EBANDS = -1102.89199604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.82826352 eV energy without entropy = 1448.82884806 energy(sigma->0) = 1448.82845837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224249E+04 (-0.1148211E+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 = 14189.84283397 -Hartree energ DENC = -19707.82460050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85265844 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03824661 eigenvalues EBANDS = -2327.18031029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.57878042 eV energy without entropy = 224.54053381 energy(sigma->0) = 224.56603155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871339E+03 (-0.5836084E+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 = 14189.84283397 -Hartree energ DENC = -19707.82460050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85265844 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02763564 eigenvalues EBANDS = -2914.30355534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.55507560 eV energy without entropy = -362.58271124 energy(sigma->0) = -362.56428748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7086375E+02 (-0.7063573E+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 = 14189.84283397 -Hartree energ DENC = -19707.82460050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85265844 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03922727 eigenvalues EBANDS = -2985.17889563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.41882426 eV energy without entropy = -433.45805153 energy(sigma->0) = -433.43190002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591628E+01 (-0.1588964E+01) number of electron 184.0000056 magnetization augmentation part 8.2852227 magnetization Broyden mixing: rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01 rms(prec ) = 0.44220E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -19707.82460050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85265844 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951041 eigenvalues EBANDS = -2986.77080717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.01045266 eV energy without entropy = -435.04996308 energy(sigma->0) = -435.02362280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4594493E+02 (-0.1480190E+02) number of electron 184.0000050 magnetization augmentation part 6.3900577 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20136.54288384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15659550 PAW double counting = 10125.87071276 -9980.38055019 entropy T*S EENTRO = 0.05099671 eigenvalues EBANDS = -2532.30493150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06552099 eV energy without entropy = -389.11651770 energy(sigma->0) = -389.08251989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464188E+01 (-0.1330086E+01) number of electron 184.0000049 magnetization augmentation part 6.1005245 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20279.39637623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.35839850 PAW double counting = 15020.20316090 -14875.43448901 entropy T*S EENTRO = 0.03290212 eigenvalues EBANDS = -2393.44946862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60133278 eV energy without entropy = -385.63423490 energy(sigma->0) = -385.61230015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1483888E+01 (-0.1856661E+00) number of electron 184.0000050 magnetization augmentation part 6.1932090 magnetization Broyden mixing: rms(total) = 0.42763E+00 rms(broyden)= 0.42757E+00 rms(prec ) = 0.44699E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 2.2561 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20352.85337449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36702616 PAW double counting = 17253.66797965 -17109.11231250 entropy T*S EENTRO = 0.05272766 eigenvalues EBANDS = -2322.32403082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11744477 eV energy without entropy = -384.17017243 energy(sigma->0) = -384.13502065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5299674E+00 (-0.1005072E+00) number of electron 184.0000049 magnetization augmentation part 6.1671368 magnetization Broyden mixing: rms(total) = 0.11146E+00 rms(broyden)= 0.11129E+00 rms(prec ) = 0.13168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.3229 1.0569 1.0569 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20435.07560418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46857432 PAW double counting = 18908.08213586 -18763.82335290 entropy T*S EENTRO = 0.03039170 eigenvalues EBANDS = -2243.35416171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58747735 eV energy without entropy = -383.61786905 energy(sigma->0) = -383.59760792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6512451E-01 (-0.2188055E-01) number of electron 184.0000049 magnetization augmentation part 6.1586902 magnetization Broyden mixing: rms(total) = 0.96047E-01 rms(broyden)= 0.95888E-01 rms(prec ) = 0.11261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 2.3076 1.1496 0.8894 0.8894 0.5997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20454.71707516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05242726 PAW double counting = 19016.56328405 -18872.28556186 entropy T*S EENTRO = 0.03985212 eigenvalues EBANDS = -2224.25981881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52235285 eV energy without entropy = -383.56220496 energy(sigma->0) = -383.53563688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2467043E-01 (-0.1390460E-01) number of electron 184.0000048 magnetization augmentation part 6.1538281 magnetization Broyden mixing: rms(total) = 0.88079E-01 rms(broyden)= 0.87886E-01 rms(prec ) = 0.10512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 2.2644 1.2989 1.0497 1.0497 0.9236 0.3503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20462.49576031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19351470 PAW double counting = 19013.26277028 -18868.95608207 entropy T*S EENTRO = 0.05181287 eigenvalues EBANDS = -2216.63847745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49768242 eV energy without entropy = -383.54949528 energy(sigma->0) = -383.51495337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1211207E-01 (-0.1037629E-01) number of electron 184.0000049 magnetization augmentation part 6.1540775 magnetization Broyden mixing: rms(total) = 0.11830E+00 rms(broyden)= 0.11798E+00 rms(prec ) = 0.13409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 2.0219 1.9604 1.0712 1.0712 0.6000 0.6000 0.3524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20474.60990412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38303434 PAW double counting = 18996.23533320 -18851.88006628 entropy T*S EENTRO = 0.05484219 eigenvalues EBANDS = -2204.75334924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48557035 eV energy without entropy = -383.54041254 energy(sigma->0) = -383.50385108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2692977E-01 (-0.2565184E-01) number of electron 184.0000048 magnetization augmentation part 6.1562958 magnetization Broyden mixing: rms(total) = 0.56929E-01 rms(broyden)= 0.56480E-01 rms(prec ) = 0.70788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1444 2.2932 2.2932 1.0812 1.0812 0.8536 0.8536 0.3498 0.3498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20484.99834107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55297369 PAW double counting = 18983.81710809 -18839.43031222 entropy T*S EENTRO = 0.05419169 eigenvalues EBANDS = -2194.53880032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45864058 eV energy without entropy = -383.51283226 energy(sigma->0) = -383.47670447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1006671E-01 (-0.3661739E-02) number of electron 184.0000049 magnetization augmentation part 6.1514935 magnetization Broyden mixing: rms(total) = 0.57384E-01 rms(broyden)= 0.57205E-01 rms(prec ) = 0.67141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0955 2.5261 2.5261 1.0932 1.0932 0.8252 0.5710 0.5710 0.3268 0.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20501.11900864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83862802 PAW double counting = 18984.69605527 -18840.27956101 entropy T*S EENTRO = 0.04841813 eigenvalues EBANDS = -2178.71764519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44857386 eV energy without entropy = -383.49699199 energy(sigma->0) = -383.46471324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2540451E-02 (-0.1312124E-02) number of electron 184.0000049 magnetization augmentation part 6.1493522 magnetization Broyden mixing: rms(total) = 0.58115E-01 rms(broyden)= 0.57969E-01 rms(prec ) = 0.67437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 2.7007 2.7007 1.1139 1.1139 0.9944 0.7730 0.7730 0.3664 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20508.93881102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95353075 PAW double counting = 18974.25071911 -18829.81525997 entropy T*S EENTRO = 0.05177552 eigenvalues EBANDS = -2171.03252737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44603341 eV energy without entropy = -383.49780893 energy(sigma->0) = -383.46329192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3120751E-04 (-0.1317253E-02) number of electron 184.0000049 magnetization augmentation part 6.1488061 magnetization Broyden mixing: rms(total) = 0.22975E-01 rms(broyden)= 0.22902E-01 rms(prec ) = 0.29724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 3.2134 2.5319 1.2445 1.2445 0.9011 0.9011 0.9422 0.7909 0.3812 0.3279 0.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20518.48071145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06659731 PAW double counting = 18955.61643964 -18811.16768127 entropy T*S EENTRO = 0.04967928 eigenvalues EBANDS = -2161.61486527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44600220 eV energy without entropy = -383.49568148 energy(sigma->0) = -383.46256196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1026090E-01 (-0.4455294E-03) number of electron 184.0000049 magnetization augmentation part 6.1484600 magnetization Broyden mixing: rms(total) = 0.10566E-01 rms(broyden)= 0.10480E-01 rms(prec ) = 0.15669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 4.0054 2.4875 1.8890 1.2772 1.0271 1.0271 0.8470 0.8470 0.8027 0.3808 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20528.52349910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15858476 PAW double counting = 18941.50405100 -18797.04840395 entropy T*S EENTRO = 0.05000479 eigenvalues EBANDS = -2151.68154018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45626311 eV energy without entropy = -383.50626790 energy(sigma->0) = -383.47293137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1392181E-01 (-0.4586067E-03) number of electron 184.0000049 magnetization augmentation part 6.1479536 magnetization Broyden mixing: rms(total) = 0.71566E-02 rms(broyden)= 0.71283E-02 rms(prec ) = 0.94794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 4.7874 2.4153 2.4153 1.1321 1.1321 0.9853 0.9853 0.9864 0.8259 0.8259 0.3804 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20539.00669874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22808076 PAW double counting = 18925.99120276 -18781.53176746 entropy T*S EENTRO = 0.04999042 eigenvalues EBANDS = -2141.28553222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47018491 eV energy without entropy = -383.52017533 energy(sigma->0) = -383.48684839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8664465E-02 (-0.2007805E-03) number of electron 184.0000049 magnetization augmentation part 6.1479094 magnetization Broyden mixing: rms(total) = 0.10864E-01 rms(broyden)= 0.10853E-01 rms(prec ) = 0.12246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 5.2294 2.4961 2.4961 1.1462 1.1462 1.0833 1.0833 1.0099 0.7809 0.7809 0.6970 0.3809 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20542.87460895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24495376 PAW double counting = 18925.99689703 -18781.53711227 entropy T*S EENTRO = 0.04997289 eigenvalues EBANDS = -2137.44349140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47884938 eV energy without entropy = -383.52882226 energy(sigma->0) = -383.49550701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4912648E-02 (-0.2497444E-04) number of electron 184.0000049 magnetization augmentation part 6.1476786 magnetization Broyden mixing: rms(total) = 0.10177E-01 rms(broyden)= 0.10174E-01 rms(prec ) = 0.11316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 5.7929 2.5092 2.5092 1.7537 1.2078 1.2078 0.9437 0.9437 0.8752 0.8752 0.8433 0.8433 0.3806 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20544.28112630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24481400 PAW double counting = 18929.47066016 -18785.01029701 entropy T*S EENTRO = 0.04980275 eigenvalues EBANDS = -2136.04215519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48376203 eV energy without entropy = -383.53356477 energy(sigma->0) = -383.50036294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7198116E-02 (-0.6493625E-04) number of electron 184.0000049 magnetization augmentation part 6.1477441 magnetization Broyden mixing: rms(total) = 0.45044E-02 rms(broyden)= 0.44746E-02 rms(prec ) = 0.52499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 6.3876 2.9818 2.3270 1.9496 1.3480 0.9473 0.9473 0.8413 0.8413 1.0822 0.9820 0.9820 0.7971 0.3806 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20545.62732181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23561055 PAW double counting = 18935.44989454 -18790.98723700 entropy T*S EENTRO = 0.04963787 eigenvalues EBANDS = -2134.69608385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49096014 eV energy without entropy = -383.54059801 energy(sigma->0) = -383.50750610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3646926E-02 (-0.2861649E-04) number of electron 184.0000049 magnetization augmentation part 6.1476197 magnetization Broyden mixing: rms(total) = 0.30385E-02 rms(broyden)= 0.30215E-02 rms(prec ) = 0.34522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 6.8608 3.2062 2.1331 2.1331 1.2967 1.2967 1.1500 1.1500 0.9536 0.9536 0.8143 0.8143 0.7841 0.7841 0.3806 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.16487856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22945270 PAW double counting = 18936.88325133 -18792.42052362 entropy T*S EENTRO = 0.04992523 eigenvalues EBANDS = -2134.15637372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49460707 eV energy without entropy = -383.54453229 energy(sigma->0) = -383.51124881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1696062E-02 (-0.1110190E-04) number of electron 184.0000049 magnetization augmentation part 6.1476219 magnetization Broyden mixing: rms(total) = 0.24926E-02 rms(broyden)= 0.24851E-02 rms(prec ) = 0.28430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 7.1879 3.4714 2.2668 2.2668 1.1615 1.1615 1.1782 1.1782 0.9534 0.9534 1.0297 0.8210 0.8210 0.7810 0.7810 0.3806 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.43598503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22639321 PAW double counting = 18935.97726492 -18791.51462356 entropy T*S EENTRO = 0.05006132 eigenvalues EBANDS = -2133.88395355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49630313 eV energy without entropy = -383.54636445 energy(sigma->0) = -383.51299024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1251512E-02 (-0.5784792E-05) number of electron 184.0000049 magnetization augmentation part 6.1474907 magnetization Broyden mixing: rms(total) = 0.29021E-02 rms(broyden)= 0.28974E-02 rms(prec ) = 0.32280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 7.4972 3.7102 2.3690 2.3690 1.6125 1.3630 1.3630 1.2159 0.8929 0.8929 0.8588 0.8588 0.9349 0.9349 0.8892 0.7895 0.3806 0.3269 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.61249465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22554800 PAW double counting = 18937.14618687 -18792.68371676 entropy T*S EENTRO = 0.04994099 eigenvalues EBANDS = -2133.70755866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49755464 eV energy without entropy = -383.54749564 energy(sigma->0) = -383.51420164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1656488E-02 (-0.1106376E-04) number of electron 184.0000049 magnetization augmentation part 6.1475571 magnetization Broyden mixing: rms(total) = 0.95047E-03 rms(broyden)= 0.94151E-03 rms(prec ) = 0.10985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5956 7.8649 4.3724 2.5020 2.5020 2.0493 1.2383 1.2383 1.1853 1.0492 1.0492 0.8940 0.8940 0.8219 0.8219 0.8066 0.8066 0.7820 0.3269 0.3269 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.75369819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22327147 PAW double counting = 18936.95695704 -18792.49444635 entropy T*S EENTRO = 0.04997510 eigenvalues EBANDS = -2133.56580978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49921113 eV energy without entropy = -383.54918623 energy(sigma->0) = -383.51586950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5501724E-03 (-0.2506905E-05) number of electron 184.0000049 magnetization augmentation part 6.1475278 magnetization Broyden mixing: rms(total) = 0.92176E-03 rms(broyden)= 0.91950E-03 rms(prec ) = 0.10593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 7.9785 4.4791 2.5662 2.5662 1.9234 1.1567 1.1567 1.2185 1.0059 1.0059 1.0460 1.0460 0.8041 0.8041 0.8428 0.8428 0.7947 0.7947 0.3269 0.3269 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.82967240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22273786 PAW double counting = 18936.70041522 -18792.23820609 entropy T*S EENTRO = 0.04997046 eigenvalues EBANDS = -2133.48954592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49976130 eV energy without entropy = -383.54973176 energy(sigma->0) = -383.51641812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1224395E-03 (-0.7005659E-06) number of electron 184.0000049 magnetization augmentation part 6.1474723 magnetization Broyden mixing: rms(total) = 0.89588E-03 rms(broyden)= 0.89566E-03 rms(prec ) = 0.10252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 7.9496 4.6007 2.5525 2.5525 1.7308 1.4561 1.4561 1.3415 1.0556 1.0556 1.0258 1.0258 0.8733 0.8733 0.8320 0.8320 0.7905 0.8038 0.8038 0.3269 0.3269 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.84514622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22261126 PAW double counting = 18936.50360473 -18792.04142488 entropy T*S EENTRO = 0.04996397 eigenvalues EBANDS = -2133.47403216 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49988374 eV energy without entropy = -383.54984771 energy(sigma->0) = -383.51653840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1457168E-03 (-0.3350423E-06) number of electron 184.0000049 magnetization augmentation part 6.1474687 magnetization Broyden mixing: rms(total) = 0.45283E-03 rms(broyden)= 0.45174E-03 rms(prec ) = 0.52390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6482 8.4418 5.2632 2.7699 2.5851 2.0242 2.0242 1.3153 1.3153 1.0645 1.0645 1.2269 0.8326 0.8326 0.8730 0.8730 0.9722 0.9722 0.8170 0.8038 0.8038 0.3269 0.3269 0.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.85140496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22228674 PAW double counting = 18936.65771353 -18792.19552123 entropy T*S EENTRO = 0.04993160 eigenvalues EBANDS = -2133.46757470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50002946 eV energy without entropy = -383.54996106 energy(sigma->0) = -383.51667333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2080033E-03 (-0.8144457E-06) number of electron 184.0000049 magnetization augmentation part 6.1474777 magnetization Broyden mixing: rms(total) = 0.50322E-03 rms(broyden)= 0.50116E-03 rms(prec ) = 0.55616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6322 8.5195 5.4369 2.9165 2.4520 1.8102 1.8102 1.4248 1.4248 1.1480 1.1480 0.3269 0.3269 0.3806 1.2206 0.8287 0.8287 0.8823 0.8823 1.0538 1.0538 0.8379 0.8379 0.8114 0.8114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.88168669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22213265 PAW double counting = 18936.62177336 -18792.15955432 entropy T*S EENTRO = 0.04989017 eigenvalues EBANDS = -2133.43733220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50023746 eV energy without entropy = -383.55012764 energy(sigma->0) = -383.51686752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2244283E-04 (-0.2554953E-06) number of electron 184.0000049 magnetization augmentation part 6.1474807 magnetization Broyden mixing: rms(total) = 0.23178E-03 rms(broyden)= 0.23159E-03 rms(prec ) = 0.26675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 8.5588 5.4976 2.9426 2.5193 1.6555 1.6555 1.8060 1.8060 1.1104 1.1104 0.3269 0.3269 0.3806 1.1383 1.1019 1.1019 0.9012 0.9012 0.8166 0.8166 0.8019 0.8324 0.8324 0.7915 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.88323385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22215397 PAW double counting = 18936.53399325 -18792.07177202 entropy T*S EENTRO = 0.04990777 eigenvalues EBANDS = -2133.43584859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50025991 eV energy without entropy = -383.55016767 energy(sigma->0) = -383.51689583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3559164E-04 (-0.1275268E-06) number of electron 184.0000049 magnetization augmentation part 6.1474873 magnetization Broyden mixing: rms(total) = 0.20569E-03 rms(broyden)= 0.20542E-03 rms(prec ) = 0.23400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 8.6306 6.0250 3.3073 2.4609 2.1260 2.1260 1.4262 1.4262 1.2332 1.2332 0.3269 0.3269 0.3806 1.1372 1.1372 1.1792 0.8309 0.8309 0.8736 0.8736 1.0019 1.0019 0.8079 0.8079 0.8091 0.8091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.88600584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22209908 PAW double counting = 18936.39915015 -18791.93691544 entropy T*S EENTRO = 0.04991609 eigenvalues EBANDS = -2133.43307910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50029550 eV energy without entropy = -383.55021159 energy(sigma->0) = -383.51693419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3858397E-04 (-0.1277010E-06) number of electron 184.0000049 magnetization augmentation part 6.1474922 magnetization Broyden mixing: rms(total) = 0.81594E-04 rms(broyden)= 0.81173E-04 rms(prec ) = 0.95535E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6957 8.7516 6.2913 3.8928 2.5027 2.5027 2.0557 1.5458 1.5458 1.2214 1.2214 1.2176 1.2176 1.0604 1.0604 0.3269 0.3269 0.3806 0.8302 0.8302 0.8764 0.8764 0.9341 0.9341 0.8651 0.8651 0.8247 0.8247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.89252681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22213298 PAW double counting = 18936.38765898 -18791.92544682 entropy T*S EENTRO = 0.04992396 eigenvalues EBANDS = -2133.42661594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50033408 eV energy without entropy = -383.55025804 energy(sigma->0) = -383.51697540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1886873E-04 (-0.8069507E-07) number of electron 184.0000049 magnetization augmentation part 6.1474903 magnetization Broyden mixing: rms(total) = 0.71768E-04 rms(broyden)= 0.71666E-04 rms(prec ) = 0.77588E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 8.7652 6.7000 4.2436 2.6269 2.5425 2.1591 1.5500 1.5500 1.2562 1.2562 1.2783 1.2783 1.1081 1.1081 0.3269 0.3269 0.3806 0.8308 0.8308 0.8821 0.8821 0.9712 0.9712 0.8321 0.8321 0.9183 0.8099 0.8099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.90091670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22220682 PAW double counting = 18936.37340494 -18791.91120455 entropy T*S EENTRO = 0.04992376 eigenvalues EBANDS = -2133.41830679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50035295 eV energy without entropy = -383.55027671 energy(sigma->0) = -383.51699420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7958221E-05 (-0.3446925E-07) number of electron 184.0000049 magnetization augmentation part 6.1474903 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14189.84283397 -Hartree energ DENC = -20546.90310624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22221756 PAW double counting = 18936.39684078 -18791.93464198 entropy T*S EENTRO = 0.04992578 eigenvalues EBANDS = -2133.41613637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50036091 eV energy without entropy = -383.55028669 energy(sigma->0) = -383.51700284 -------------------------------------------------------------------------------------------------------- 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 -57.5843 2 -57.4146 3 -57.9738 4 -57.6481 5 -57.5641 6 -58.0343 7 -93.0637 8 -93.5214 9 -93.0385 10 -92.7779 11 -92.7767 12 -93.1786 13 -93.5808 14 -93.1424 15 -92.8100 16 -92.8091 17 -79.3608 18 -79.7012 19 -80.4380 20 -80.2443 21 -79.5227 22 -79.8269 23 -80.4996 24 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-64.59034 -0.06406 -0.05043 -1.42649 augment 10.95925 10.17027 10.08639 -0.33026 1.44700 -0.04876 Kinetic 2746.42517 2741.53737 2722.44745 -6.78897 20.30251 4.06866 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5901640 -10.8800610 -11.2236568 0.2898850 0.0411897 0.2917808 in kB -1.8852578 -1.9368652 -1.9980321 0.0516052 0.0073326 0.0519427 external PRESSURE = -1.9400517 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 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0.995E-13 -.441E-12 0.270E-12 -.395E+02 0.591E+02 0.324E+02 -.279E-03 -.667E-03 -.141E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23566 10.56477 4.71023 0.008158 -0.010612 -0.003416 7.78866 7.95804 3.98424 -0.004166 -0.020575 -0.001923 3.88483 9.14106 3.22986 -0.003958 0.000815 -0.003854 19.58251 12.75816 7.47659 0.033331 0.003093 0.004772 16.69900 11.60055 7.52438 -0.001449 -0.026091 -0.010962 18.07642 15.49653 7.47453 -0.001660 -0.002002 -0.013879 7.84932 9.82046 4.08444 0.065190 0.007800 0.000791 4.83563 10.73253 3.49571 0.000817 0.002165 0.021149 10.59603 10.81257 5.23094 0.004365 -0.050939 -0.040150 13.25896 9.51138 5.22097 0.020603 0.011548 0.066146 11.02589 8.46451 7.09384 -0.012014 0.031365 -0.008619 18.40050 11.48057 6.76733 -0.021122 0.039552 -0.019075 19.50752 14.48870 6.80302 -0.015418 0.016764 -0.013361 19.29973 8.42629 6.71138 0.018949 -0.039250 -0.075776 17.35146 6.39636 5.65272 -0.048610 0.032443 -0.118959 17.19279 7.31034 8.57206 0.032292 -0.061450 0.046484 8.22098 10.46537 2.60828 0.018234 0.009294 -0.006386 9.05512 10.23034 5.14275 -0.087676 -0.009200 -0.020591 5.56946 11.25173 2.08212 -0.014270 0.005692 -0.000260 3.77837 11.95351 3.91025 -0.015002 0.014803 -0.003997 18.29911 11.64787 5.12185 0.023548 0.022646 0.044501 18.99597 9.98738 7.12463 -0.003620 -0.027051 0.010498 19.39484 14.26619 5.14500 -0.019145 0.026023 -0.001137 20.93200 15.31971 7.04045 0.024093 -0.001869 -0.014110 11.63605 9.55183 5.85341 -0.030320 -0.024794 0.009645 10.14767 9.21805 8.37531 0.022852 0.015702 -0.001257 13.89583 11.11486 5.29710 0.053387 0.034883 -0.012375 17.93863 7.38000 6.97791 0.010782 0.056889 0.059906 18.25360 7.68878 9.87168 0.094642 0.064078 0.077061 18.39247 5.13979 5.08185 -0.056163 0.011428 0.054341 5.88580 9.99359 5.58718 0.001646 0.009739 0.011408 6.47283 11.58224 5.06891 -0.007026 0.000215 0.005151 7.46401 10.88914 2.15185 -0.002606 -0.020149 0.013480 7.63264 7.49389 4.96872 -0.011784 -0.001397 0.026727 8.73923 7.57549 3.58299 0.006018 -0.001189 -0.009270 6.98556 7.62064 3.31159 -0.005261 -0.007102 -0.003468 3.09013 9.26902 2.47846 0.006810 -0.003977 0.004117 3.41626 8.78971 4.16308 0.001475 0.004528 -0.009071 4.55394 8.34169 2.87698 -0.008218 -0.001145 -0.002398 5.01020 11.71425 1.43825 -0.000898 0.008682 -0.013861 2.92397 11.70481 4.29404 0.000721 -0.003605 -0.001836 11.08950 11.21364 3.88640 0.014226 0.017775 -0.030618 10.55999 11.98597 6.14626 -0.007250 0.035398 0.041598 13.98909 8.47438 6.01662 0.006865 -0.005358 -0.011496 13.32587 9.15603 3.77526 -0.026152 -0.036484 -0.055926 10.08365 7.48322 6.48644 -0.012903 -0.017274 -0.003884 12.21098 7.77911 7.67858 0.006098 -0.003618 0.013167 9.20045 9.54971 8.20620 -0.002601 -0.012417 -0.009075 10.62549 9.83330 9.03114 -0.004391 -0.015691 -0.011905 14.61389 11.40146 4.63494 0.002153 -0.014259 -0.052364 14.05767 11.56024 6.19679 -0.029558 0.016584 0.049754 19.45388 12.78414 8.57218 0.019015 0.013050 0.004949 20.60559 12.38823 7.28946 0.028790 -0.000594 0.005902 18.68499 12.48513 4.78551 -0.021279 -0.030363 0.023930 16.69304 11.41274 8.60839 0.043467 0.005040 -0.010987 16.06191 10.84257 7.04665 -0.075023 -0.015904 0.020782 16.25117 12.58925 7.34268 -0.015703 0.010218 -0.000579 18.05118 16.50504 7.03295 0.005697 -0.002627 0.005160 18.13697 15.60818 8.56930 0.015720 -0.001614 -0.022656 17.11286 15.01455 7.24937 0.009477 -0.006645 -0.005459 19.61689 15.01903 4.57352 -0.001732 -0.023030 0.022709 20.94032 16.01879 7.71031 0.002191 0.034432 0.032211 19.64181 8.32426 5.25630 -0.001828 0.000079 0.046533 20.47618 8.01853 7.53153 -0.002046 -0.010684 0.004803 16.09569 5.76241 6.14433 -0.005878 -0.010156 0.015225 17.10341 7.25550 4.45850 0.007256 -0.012360 0.025513 16.07405 8.29463 8.67796 0.006683 -0.015832 -0.023622 16.68579 5.91584 8.75379 0.010790 0.049034 -0.021189 18.44598 8.66257 10.10161 -0.028315 -0.086132 -0.022749 19.06545 7.10878 10.07945 -0.080559 0.042227 -0.035083 19.12986 5.36392 4.41994 0.045994 0.006396 -0.042433 18.67714 4.38220 5.69785 0.013268 -0.026943 0.001608 ----------------------------------------------------------------------------------- total drift: 0.028921 -0.047575 0.005148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5003609078 eV energy without entropy= -383.5502866912 energy(sigma->0) = -383.51700284 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.672 1.495 0.013 2.180 5 0.673 1.507 0.017 2.197 6 0.671 1.503 0.017 2.191 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.949 9 0.678 0.963 0.267 1.908 10 0.679 0.986 0.239 1.904 11 0.679 0.981 0.234 1.894 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.274 1.912 15 0.679 0.982 0.237 1.897 16 0.679 0.978 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.174 26 0.964 2.233 0.014 3.210 27 0.966 2.234 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 706.708 User time (sec): 633.729 System time (sec): 72.979 Elapsed time (sec): 709.077 Maximum memory used (kb): 1304556. Average memory used (kb): N/A Minor page faults: 374105 Major page faults: 0 Voluntary context switches: 13076