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 00:45:20 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.499 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.409 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210269150 0.527763910 0.318216900 0.262239380 0.397599980 0.269388380 0.132039180 0.456545150 0.219504480 0.649948620 0.638076680 0.494445400 0.553556890 0.580470100 0.495996460 0.599983630 0.775173020 0.494305490 0.264194410 0.490777260 0.276423040 0.163581760 0.536258170 0.237233060 0.355655310 0.539995290 0.352487610 0.444696850 0.475392490 0.353066980 0.370023570 0.422865850 0.476916190 0.610515240 0.574260660 0.446605240 0.647563770 0.724702670 0.449589320 0.640747590 0.421606790 0.442953850 0.575853260 0.320202600 0.372512190 0.570735030 0.366112710 0.567546780 0.276787750 0.523855070 0.178605470 0.304172420 0.511058310 0.347355020 0.188080950 0.562076190 0.142946150 0.128238220 0.597367720 0.264176790 0.608067480 0.582533840 0.336913750 0.630170270 0.499479960 0.470834800 0.643295530 0.713946530 0.339123530 0.695170140 0.766088220 0.465257110 0.390368060 0.477074350 0.394137600 0.340894120 0.460671130 0.562289680 0.466484660 0.555234300 0.358902660 0.595401070 0.369434680 0.461058970 0.605951170 0.384861510 0.654510720 0.610887150 0.257516280 0.335219860 0.198663460 0.499146510 0.376699930 0.218115090 0.578592050 0.342401040 0.251263860 0.543989780 0.147858060 0.257081850 0.374611470 0.335219730 0.293953160 0.378564570 0.242629570 0.235465370 0.380490120 0.224696120 0.105523320 0.462729840 0.169440190 0.116500230 0.438788160 0.281684830 0.154441680 0.416739770 0.195877150 0.169582130 0.585183600 0.099742440 0.099847620 0.585024860 0.290238590 0.372051430 0.559950030 0.262620890 0.354532600 0.598821590 0.413530670 0.468862860 0.423184290 0.405800070 0.446949650 0.458123790 0.256414390 0.338548800 0.373709560 0.436621630 0.409499690 0.388613170 0.516174180 0.309279680 0.477153580 0.551363230 0.356898560 0.491061470 0.606302580 0.489640190 0.570114860 0.313495970 0.472332180 0.577391710 0.418766760 0.645798790 0.639596930 0.567513660 0.684005040 0.619296800 0.481996330 0.620451990 0.624845410 0.315073450 0.553571790 0.570471990 0.568111950 0.531719250 0.543300810 0.464177850 0.538990000 0.630282800 0.484851710 0.599228400 0.825610510 0.464907960 0.602038430 0.780687960 0.567248360 0.567915390 0.751015230 0.479118430 0.651292470 0.751343970 0.301155620 0.695533310 0.801117530 0.509881360 0.652289020 0.416562040 0.346191820 0.679942980 0.401231730 0.497739260 0.534085450 0.288201490 0.405374540 0.567683600 0.363059820 0.292927600 0.533542660 0.415490920 0.573762490 0.553545960 0.296667750 0.579226590 0.612532300 0.433465680 0.669416820 0.632975000 0.355771290 0.667602610 0.635502910 0.268573370 0.290962330 0.620427070 0.219722740 0.376465860 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) 0.21026915 0.52776391 0.31821690 0.26223938 0.39759998 0.26938838 0.13203918 0.45654515 0.21950448 0.64994862 0.63807668 0.49444540 0.55355689 0.58047010 0.49599646 0.59998363 0.77517302 0.49430549 0.26419441 0.49077726 0.27642304 0.16358176 0.53625817 0.23723306 0.35565531 0.53999529 0.35248761 0.44469685 0.47539249 0.35306698 0.37002357 0.42286585 0.47691619 0.61051524 0.57426066 0.44660524 0.64756377 0.72470267 0.44958932 0.64074759 0.42160679 0.44295385 0.57585326 0.32020260 0.37251219 0.57073503 0.36611271 0.56754678 0.27678775 0.52385507 0.17860547 0.30417242 0.51105831 0.34735502 0.18808095 0.56207619 0.14294615 0.12823822 0.59736772 0.26417679 0.60806748 0.58253384 0.33691375 0.63017027 0.49947996 0.47083480 0.64329553 0.71394653 0.33912353 0.69517014 0.76608822 0.46525711 0.39036806 0.47707435 0.39413760 0.34089412 0.46067113 0.56228968 0.46648466 0.55523430 0.35890266 0.59540107 0.36943468 0.46105897 0.60595117 0.38486151 0.65451072 0.61088715 0.25751628 0.33521986 0.19866346 0.49914651 0.37669993 0.21811509 0.57859205 0.34240104 0.25126386 0.54398978 0.14785806 0.25708185 0.37461147 0.33521973 0.29395316 0.37856457 0.24262957 0.23546537 0.38049012 0.22469612 0.10552332 0.46272984 0.16944019 0.11650023 0.43878816 0.28168483 0.15444168 0.41673977 0.19587715 0.16958213 0.58518360 0.09974244 0.09984762 0.58502486 0.29023859 0.37205143 0.55995003 0.26262089 0.35453260 0.59882159 0.41353067 0.46886286 0.42318429 0.40580007 0.44694965 0.45812379 0.25641439 0.33854880 0.37370956 0.43662163 0.40949969 0.38861317 0.51617418 0.30927968 0.47715358 0.55136323 0.35689856 0.49106147 0.60630258 0.48964019 0.57011486 0.31349597 0.47233218 0.57739171 0.41876676 0.64579879 0.63959693 0.56751366 0.68400504 0.61929680 0.48199633 0.62045199 0.62484541 0.31507345 0.55357179 0.57047199 0.56811195 0.53171925 0.54330081 0.46417785 0.53899000 0.63028280 0.48485171 0.59922840 0.82561051 0.46490796 0.60203843 0.78068796 0.56724836 0.56791539 0.75101523 0.47911843 0.65129247 0.75134397 0.30115562 0.69553331 0.80111753 0.50988136 0.65228902 0.41656204 0.34619182 0.67994298 0.40123173 0.49773926 0.53408545 0.28820149 0.40537454 0.56768360 0.36305982 0.29292760 0.53354266 0.41549092 0.57376249 0.55354596 0.29666775 0.57922659 0.61253230 0.43346568 0.66941682 0.63297500 0.35577129 0.66760261 0.63550291 0.26857337 0.29096233 0.62042707 0.21972274 0.37646586 position of ions in cartesian coordinates (Angst): 6.30807450 10.55527820 4.77325350 7.86718140 7.95199960 4.04082570 3.96117540 9.13090300 3.29256720 19.49845860 12.76153360 7.41668100 16.60670670 11.60940200 7.43994690 17.99950890 15.50346040 7.41458235 7.92583230 9.81554520 4.14634560 4.90745280 10.72516340 3.55849590 10.66965930 10.79990580 5.28731415 13.34090550 9.50784980 5.29600470 11.10070710 8.45731700 7.15374285 18.31545720 11.48521320 6.69907860 19.42691310 14.49405340 6.74383980 19.22242770 8.43213580 6.64430775 17.27559780 6.40405200 5.58768285 17.12205090 7.32225420 8.51320170 8.30363250 10.47710140 2.67908205 9.12517260 10.22116620 5.21032530 5.64242850 11.24152380 2.14419225 3.84714660 11.94735440 3.96265185 18.24202440 11.65067680 5.05370625 18.90510810 9.98959920 7.06252200 19.29886590 14.27893060 5.08685295 20.85510420 15.32176440 6.97885665 11.71104180 9.54148700 5.91206400 10.22682360 9.21342260 8.43434520 13.99453980 11.10468600 5.38353990 17.86203210 7.38869360 6.91588455 18.17853510 7.69723020 9.81766080 18.32661450 5.15032560 5.02829790 5.95990380 9.98293020 5.65049895 6.54345270 11.57184100 5.13601560 7.53791580 10.87979560 2.21787090 7.71245550 7.49222940 5.02829595 8.81859480 7.57129140 3.63944355 7.06396110 7.60980240 3.37044180 3.16569960 9.25459680 2.54160285 3.49500690 8.77576320 4.22527245 4.63325040 8.33479540 2.93815725 5.08746390 11.70367200 1.49613660 2.99542860 11.70049720 4.35357885 11.16154290 11.19900060 3.93931335 10.63597800 11.97643180 6.20296005 14.06588580 8.46368580 6.08700105 13.40848950 9.16247580 3.84621585 10.15646400 7.47419120 6.54932445 12.28499070 7.77226340 7.74261270 9.27839040 9.54307160 8.27044845 10.70695680 9.82122940 9.09453870 14.68920570 11.40229720 4.70243955 14.16996540 11.54783420 6.28150140 19.37396370 12.79193860 8.51270490 20.52015120 12.38593600 7.22994495 18.61355970 12.49690820 4.72610175 16.60715370 11.40943980 8.52167925 15.95157750 10.86601620 6.96266775 16.16970000 12.60565600 7.27277565 17.97685200 16.51221020 6.97361940 18.06115290 15.61375920 8.50872540 17.03746170 15.02030460 7.18677645 19.53877410 15.02687940 4.51733430 20.86599930 16.02235060 7.64822040 19.56867060 8.33124080 5.19287730 20.39828940 8.02463460 7.46608890 16.02256350 5.76402980 6.08061810 17.03050800 7.26119640 4.39391400 16.00627980 8.30981840 8.60643735 16.60637880 5.93335500 8.68839885 18.37596900 8.66931360 10.04125230 18.98925000 7.11542580 10.01403915 19.06508730 5.37146740 4.36443495 18.61281210 4.39445480 5.64698790 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2385 Maximum index for augmentation-charges 1428 (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) : 0.1449662E+04 (-0.4420131E+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 = 14405.14982483 -Hartree energ DENC = -19922.86052172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95407910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00992180 eigenvalues EBANDS = -1102.44146471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.66179149 eV energy without entropy = 1449.65186969 energy(sigma->0) = 1449.65848422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224256E+04 (-0.1149649E+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 = 14405.14982483 -Hartree energ DENC = -19922.86052172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95407910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05530385 eigenvalues EBANDS = -2326.74246048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.40617778 eV energy without entropy = 225.35087392 energy(sigma->0) = 225.38774316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877553E+03 (-0.5844280E+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 = 14405.14982483 -Hartree energ DENC = -19922.86052172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95407910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02176268 eigenvalues EBANDS = -2914.46426183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.34916475 eV energy without entropy = -362.37092742 energy(sigma->0) = -362.35641897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7095957E+02 (-0.7069831E+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 = 14405.14982483 -Hartree energ DENC = -19922.86052172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95407910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923118 eigenvalues EBANDS = -2985.44130039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30873480 eV energy without entropy = -433.34796598 energy(sigma->0) = -433.32181186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587864E+01 (-0.1585420E+01) number of electron 184.0000095 magnetization augmentation part 8.2852149 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -19922.86052172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95407910 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949856 eigenvalues EBANDS = -2987.02943128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89659831 eV energy without entropy = -434.93609688 energy(sigma->0) = -434.90976450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587938E+02 (-0.1476207E+02) number of electron 184.0000079 magnetization augmentation part 6.3926424 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20351.25521977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23427124 PAW double counting = 10123.58356089 -9978.09149265 entropy T*S EENTRO = 0.04946671 eigenvalues EBANDS = -2532.92933534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01721849 eV energy without entropy = -389.06668520 energy(sigma->0) = -389.03370739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449631E+01 (-0.1349221E+01) number of electron 184.0000077 magnetization augmentation part 6.1004886 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 1.2870 1.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20494.23710018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43143090 PAW double counting = 15021.80947651 -14877.04010994 entropy T*S EENTRO = 0.02863400 eigenvalues EBANDS = -2393.95144889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56758717 eV energy without entropy = -385.59622117 energy(sigma->0) = -385.57713184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1463175E+01 (-0.2152478E+00) number of electron 184.0000077 magnetization augmentation part 6.1960890 magnetization Broyden mixing: rms(total) = 0.43404E+00 rms(broyden)= 0.43396E+00 rms(prec ) = 0.45333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 2.2735 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20567.54981628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39939632 PAW double counting = 17235.71106644 -17091.15256623 entropy T*S EENTRO = 0.03927340 eigenvalues EBANDS = -2322.94329582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10441175 eV energy without entropy = -384.14368515 energy(sigma->0) = -384.11750288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5396217E+00 (-0.1604273E+00) number of electron 184.0000077 magnetization augmentation part 6.1687007 magnetization Broyden mixing: rms(total) = 0.13501E+00 rms(broyden)= 0.13486E+00 rms(prec ) = 0.15368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3141 2.2849 1.1090 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20650.42426918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58708868 PAW double counting = 18927.75026238 -18783.49934589 entropy T*S EENTRO = 0.02397243 eigenvalues EBANDS = -2243.39402893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56479008 eV energy without entropy = -383.58876251 energy(sigma->0) = -383.57278089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6927334E-01 (-0.2930208E-01) number of electron 184.0000078 magnetization augmentation part 6.1608275 magnetization Broyden mixing: rms(total) = 0.10715E+00 rms(broyden)= 0.10695E+00 rms(prec ) = 0.12419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 2.3135 1.0620 1.0620 0.7640 0.7640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20667.07466764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00524318 PAW double counting = 18982.81246274 -18838.53088024 entropy T*S EENTRO = 0.03738507 eigenvalues EBANDS = -2227.13659029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49551674 eV energy without entropy = -383.53290181 energy(sigma->0) = -383.50797843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2077199E-01 (-0.3176645E-01) number of electron 184.0000076 magnetization augmentation part 6.1561788 magnetization Broyden mixing: rms(total) = 0.10150E+00 rms(broyden)= 0.10128E+00 rms(prec ) = 0.11921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 2.2624 1.0999 1.0999 1.2984 0.9246 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20676.00731717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21568292 PAW double counting = 19014.03669450 -18869.73387996 entropy T*S EENTRO = 0.04183518 eigenvalues EBANDS = -2218.41929065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47474475 eV energy without entropy = -383.51657993 energy(sigma->0) = -383.48868981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1855846E-01 (-0.2949065E-01) number of electron 184.0000077 magnetization augmentation part 6.1597095 magnetization Broyden mixing: rms(total) = 0.94169E-01 rms(broyden)= 0.93900E-01 rms(prec ) = 0.10739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 2.1327 1.7812 1.0606 1.0606 0.7325 0.7325 0.3308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20690.67573055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43717414 PAW double counting = 19001.34558917 -18856.98712660 entropy T*S EENTRO = 0.04153981 eigenvalues EBANDS = -2204.00916268 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45618629 eV energy without entropy = -383.49772610 energy(sigma->0) = -383.47003289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2446378E-01 (-0.1039232E-01) number of electron 184.0000078 magnetization augmentation part 6.1554761 magnetization Broyden mixing: rms(total) = 0.60776E-01 rms(broyden)= 0.60548E-01 rms(prec ) = 0.73537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 2.1131 2.1131 1.0852 1.0852 0.7047 0.7047 0.4750 0.4750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20700.02078902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60728151 PAW double counting = 18991.18877561 -18846.80908299 entropy T*S EENTRO = 0.04562533 eigenvalues EBANDS = -2194.83506337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43172250 eV energy without entropy = -383.47734783 energy(sigma->0) = -383.44693095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1010846E-01 (-0.3916338E-02) number of electron 184.0000077 magnetization augmentation part 6.1536772 magnetization Broyden mixing: rms(total) = 0.40488E-01 rms(broyden)= 0.40405E-01 rms(prec ) = 0.51158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 2.5501 2.5501 1.0946 1.0946 0.8865 0.8865 0.8140 0.4252 0.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20711.76146747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79757021 PAW double counting = 18982.89217510 -18838.48605435 entropy T*S EENTRO = 0.04441676 eigenvalues EBANDS = -2183.29978473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42161404 eV energy without entropy = -383.46603081 energy(sigma->0) = -383.43641963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3213648E-02 (-0.2448714E-02) number of electron 184.0000077 magnetization augmentation part 6.1506919 magnetization Broyden mixing: rms(total) = 0.32898E-01 rms(broyden)= 0.32728E-01 rms(prec ) = 0.39978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 2.6781 2.6781 1.1244 1.1244 0.9995 0.8259 0.8259 0.5178 0.5178 0.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20729.91644930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06219562 PAW double counting = 18960.97632518 -18816.53539879 entropy T*S EENTRO = 0.04569243 eigenvalues EBANDS = -2165.44229597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41840040 eV energy without entropy = -383.46409283 energy(sigma->0) = -383.43363121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2029733E-02 (-0.7053587E-03) number of electron 184.0000077 magnetization augmentation part 6.1504064 magnetization Broyden mixing: rms(total) = 0.18624E-01 rms(broyden)= 0.18560E-01 rms(prec ) = 0.24876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 3.2267 2.5661 1.0900 1.0900 0.8885 0.8885 0.9642 0.7579 0.7579 0.4116 0.4116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20735.88360953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13206528 PAW double counting = 18953.33068739 -18808.88309361 entropy T*S EENTRO = 0.04687332 eigenvalues EBANDS = -2159.55488341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42043013 eV energy without entropy = -383.46730345 energy(sigma->0) = -383.43605457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6223497E-02 (-0.3903639E-03) number of electron 184.0000077 magnetization augmentation part 6.1495122 magnetization Broyden mixing: rms(total) = 0.13990E-01 rms(broyden)= 0.13977E-01 rms(prec ) = 0.18732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2021 3.4740 2.5196 1.2326 1.2326 1.0698 0.8591 0.8591 0.8517 0.8517 0.6245 0.4405 0.4102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20743.87314382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20295031 PAW double counting = 18934.87917128 -18790.42175607 entropy T*S EENTRO = 0.04920186 eigenvalues EBANDS = -2151.65460762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42665363 eV energy without entropy = -383.47585548 energy(sigma->0) = -383.44305425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.7497321E-02 (-0.2638332E-03) number of electron 184.0000077 magnetization augmentation part 6.1488120 magnetization Broyden mixing: rms(total) = 0.11654E-01 rms(broyden)= 0.11626E-01 rms(prec ) = 0.15306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 3.6464 2.5711 1.5032 1.5032 1.0008 1.0008 1.0253 1.0253 0.7754 0.7754 0.5836 0.4337 0.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20749.15943124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24063185 PAW double counting = 18929.61192695 -18785.15447821 entropy T*S EENTRO = 0.05101012 eigenvalues EBANDS = -2146.41534085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43415095 eV energy without entropy = -383.48516107 energy(sigma->0) = -383.45115432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.1214068E-01 (-0.8582271E-03) number of electron 184.0000077 magnetization augmentation part 6.1484099 magnetization Broyden mixing: rms(total) = 0.28417E-01 rms(broyden)= 0.28351E-01 rms(prec ) = 0.30892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 3.7950 2.4959 1.4567 1.4567 0.9421 0.9421 0.9934 0.7898 0.7898 0.6739 0.6739 0.5840 0.4090 0.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20754.60992661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25654445 PAW double counting = 18925.81938146 -18781.36154254 entropy T*S EENTRO = 0.04891459 eigenvalues EBANDS = -2140.99119342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44629163 eV energy without entropy = -383.49520622 energy(sigma->0) = -383.46259650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7785629E-03 (-0.1786380E-03) number of electron 184.0000077 magnetization augmentation part 6.1490912 magnetization Broyden mixing: rms(total) = 0.14291E-01 rms(broyden)= 0.14272E-01 rms(prec ) = 0.15705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 3.9782 2.5108 1.8025 1.2878 0.8898 0.8898 1.0293 1.0293 0.7706 0.7706 0.7463 0.7463 0.4197 0.4197 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20755.32550516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26506923 PAW double counting = 18925.70382709 -18781.24492615 entropy T*S EENTRO = 0.04981061 eigenvalues EBANDS = -2140.28531911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44551307 eV energy without entropy = -383.49532368 energy(sigma->0) = -383.46211661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2612722E-02 (-0.4676207E-04) number of electron 184.0000077 magnetization augmentation part 6.1489990 magnetization Broyden mixing: rms(total) = 0.10612E-01 rms(broyden)= 0.10605E-01 rms(prec ) = 0.11915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 5.2995 2.6646 2.3740 1.1236 1.1236 1.1471 1.0549 1.0549 0.8693 0.8693 0.7321 0.7321 0.6375 0.4223 0.4223 0.3726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20756.71656746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27222157 PAW double counting = 18925.95665527 -18781.49763546 entropy T*S EENTRO = 0.05003063 eigenvalues EBANDS = -2138.90436077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44812579 eV energy without entropy = -383.49815642 energy(sigma->0) = -383.46480267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6634462E-02 (-0.6439056E-04) number of electron 184.0000077 magnetization augmentation part 6.1485618 magnetization Broyden mixing: rms(total) = 0.98825E-02 rms(broyden)= 0.98763E-02 rms(prec ) = 0.10967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 5.9602 2.7588 2.3050 1.2913 1.2913 1.2019 1.0995 1.0995 0.9735 0.9735 0.7478 0.7478 0.6429 0.6429 0.4254 0.4254 0.3894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20759.94794649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28411042 PAW double counting = 18926.61285907 -18782.15259012 entropy T*S EENTRO = 0.04965131 eigenvalues EBANDS = -2135.69237487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45476025 eV energy without entropy = -383.50441157 energy(sigma->0) = -383.47131069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5343959E-02 (-0.8938975E-04) number of electron 184.0000077 magnetization augmentation part 6.1484459 magnetization Broyden mixing: rms(total) = 0.41360E-02 rms(broyden)= 0.41057E-02 rms(prec ) = 0.46605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 6.1893 2.9013 2.3934 1.6568 1.0694 1.0694 1.1963 1.1963 0.9825 0.9825 0.7548 0.7548 0.6773 0.6773 0.6065 0.4259 0.4259 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20761.19576500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28322416 PAW double counting = 18929.24222146 -18784.78128899 entropy T*S EENTRO = 0.05020172 eigenvalues EBANDS = -2134.45022800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46010421 eV energy without entropy = -383.51030594 energy(sigma->0) = -383.47683812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2379717E-02 (-0.2080477E-04) number of electron 184.0000077 magnetization augmentation part 6.1485350 magnetization Broyden mixing: rms(total) = 0.34219E-02 rms(broyden)= 0.34173E-02 rms(prec ) = 0.38108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 6.7223 3.0679 2.4177 1.2256 1.2256 1.2687 1.2320 1.2320 1.0413 1.0413 0.7401 0.7401 0.7958 0.7958 0.6300 0.6300 0.4265 0.4265 0.3904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20761.50610442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27853361 PAW double counting = 18930.86425277 -18786.40297812 entropy T*S EENTRO = 0.04999302 eigenvalues EBANDS = -2134.13771123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46248393 eV energy without entropy = -383.51247696 energy(sigma->0) = -383.47914827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1764020E-02 (-0.7656030E-05) number of electron 184.0000077 magnetization augmentation part 6.1485425 magnetization Broyden mixing: rms(total) = 0.34861E-02 rms(broyden)= 0.34850E-02 rms(prec ) = 0.38963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 7.1826 3.3730 2.3672 1.8799 1.8799 1.0176 1.0176 1.0858 1.0858 1.1248 0.7558 0.7558 0.8960 0.8199 0.8199 0.6825 0.6825 0.4262 0.4262 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20761.83471086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27650080 PAW double counting = 18931.23548212 -18786.77386829 entropy T*S EENTRO = 0.04992181 eigenvalues EBANDS = -2133.80910396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46424795 eV energy without entropy = -383.51416976 energy(sigma->0) = -383.48088855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2063157E-02 (-0.1475538E-04) number of electron 184.0000077 magnetization augmentation part 6.1485825 magnetization Broyden mixing: rms(total) = 0.10545E-02 rms(broyden)= 0.10378E-02 rms(prec ) = 0.12586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 7.5219 3.6998 2.2812 2.2812 1.5340 1.5340 1.0498 1.0498 1.0986 1.0986 0.8826 0.8826 0.9218 0.7503 0.7503 0.6958 0.6626 0.6626 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.07006564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27272843 PAW double counting = 18931.44858339 -18786.98655941 entropy T*S EENTRO = 0.05020896 eigenvalues EBANDS = -2133.57273727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46631111 eV energy without entropy = -383.51652007 energy(sigma->0) = -383.48304743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7523364E-03 (-0.5357099E-05) number of electron 184.0000077 magnetization augmentation part 6.1485926 magnetization Broyden mixing: rms(total) = 0.16559E-02 rms(broyden)= 0.16523E-02 rms(prec ) = 0.18429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 7.5126 3.8644 2.3635 2.3635 1.5099 1.5099 1.0421 1.0421 1.0694 1.0694 0.9523 0.9523 0.9394 0.7479 0.7479 0.6975 0.6975 0.6796 0.6415 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.15713532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27125400 PAW double counting = 18931.52323002 -18787.06114026 entropy T*S EENTRO = 0.05030223 eigenvalues EBANDS = -2133.48510455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46706344 eV energy without entropy = -383.51736568 energy(sigma->0) = -383.48383086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3888097E-03 (-0.8190473E-06) number of electron 184.0000077 magnetization augmentation part 6.1485498 magnetization Broyden mixing: rms(total) = 0.11214E-02 rms(broyden)= 0.11212E-02 rms(prec ) = 0.12677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 7.9387 4.4934 2.5262 2.5262 1.5913 1.5913 1.0134 1.0134 1.2272 1.2272 1.1436 0.9097 0.9097 0.7441 0.7441 0.8943 0.8943 0.7181 0.6794 0.6794 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.16606688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27040670 PAW double counting = 18931.56000397 -18787.09809326 entropy T*S EENTRO = 0.05027527 eigenvalues EBANDS = -2133.47550849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46745225 eV energy without entropy = -383.51772752 energy(sigma->0) = -383.48421068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5467557E-03 (-0.2803838E-05) number of electron 184.0000077 magnetization augmentation part 6.1485132 magnetization Broyden mixing: rms(total) = 0.68488E-03 rms(broyden)= 0.68288E-03 rms(prec ) = 0.75967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 8.0204 4.9298 2.5790 2.5790 1.9518 1.9518 1.0413 1.0413 1.1612 1.1612 1.1470 1.1470 1.0934 0.7459 0.7459 0.8827 0.8827 0.6886 0.6886 0.7393 0.7393 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.23802161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26949125 PAW double counting = 18931.48762209 -18787.02583239 entropy T*S EENTRO = 0.05023972 eigenvalues EBANDS = -2133.40302849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46799901 eV energy without entropy = -383.51823873 energy(sigma->0) = -383.48474558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1902113E-03 (-0.4853322E-06) number of electron 184.0000077 magnetization augmentation part 6.1485045 magnetization Broyden mixing: rms(total) = 0.39865E-03 rms(broyden)= 0.39796E-03 rms(prec ) = 0.45351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5729 8.4088 5.3089 2.8250 2.6578 1.9371 1.9371 1.2722 1.2722 1.0329 1.0329 1.2001 1.2001 0.8962 0.8962 0.7453 0.7453 1.0020 0.8293 0.8293 0.6824 0.6824 0.6862 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.27039115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26957106 PAW double counting = 18931.47703864 -18787.01533592 entropy T*S EENTRO = 0.05022465 eigenvalues EBANDS = -2133.37082693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46818922 eV energy without entropy = -383.51841387 energy(sigma->0) = -383.48493077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6994292E-04 (-0.4342369E-06) number of electron 184.0000077 magnetization augmentation part 6.1485118 magnetization Broyden mixing: rms(total) = 0.29814E-03 rms(broyden)= 0.29698E-03 rms(prec ) = 0.33047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 8.4383 5.3673 2.9378 2.5746 1.8597 1.8597 1.0242 1.0242 1.1441 1.1441 1.2155 1.2155 1.0635 0.9557 0.9557 0.7464 0.7464 0.8375 0.8375 0.6838 0.6838 0.6898 0.6898 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.28368374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26931662 PAW double counting = 18931.34920292 -18786.88745174 entropy T*S EENTRO = 0.05019562 eigenvalues EBANDS = -2133.35736927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46825916 eV energy without entropy = -383.51845479 energy(sigma->0) = -383.48499104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1459088E-04 (-0.9841794E-07) number of electron 184.0000077 magnetization augmentation part 6.1485131 magnetization Broyden mixing: rms(total) = 0.27334E-03 rms(broyden)= 0.27318E-03 rms(prec ) = 0.30141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5746 8.4971 5.6092 2.9723 2.5704 2.0302 2.0302 1.3870 1.3870 1.3958 1.0495 1.0495 1.1863 1.1863 1.0966 0.8771 0.8771 0.7444 0.7444 0.8821 0.8821 0.6826 0.6826 0.7265 0.7265 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.28495194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26931891 PAW double counting = 18931.34080351 -18786.87904635 entropy T*S EENTRO = 0.05019346 eigenvalues EBANDS = -2133.35612179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46827375 eV energy without entropy = -383.51846722 energy(sigma->0) = -383.48500491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5458018E-04 (-0.2744168E-06) number of electron 184.0000077 magnetization augmentation part 6.1484894 magnetization Broyden mixing: rms(total) = 0.39956E-03 rms(broyden)= 0.39918E-03 rms(prec ) = 0.43059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 8.5997 5.8051 3.0757 2.6951 2.1136 2.1136 1.4422 1.4422 1.2036 1.2036 1.0492 1.0492 1.0582 1.0582 0.8911 0.8911 0.7450 0.7450 0.8984 0.8984 0.6868 0.6868 0.7783 0.7783 0.7228 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.29228842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26935444 PAW double counting = 18931.34028954 -18786.87858501 entropy T*S EENTRO = 0.05017791 eigenvalues EBANDS = -2133.34880722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46832834 eV energy without entropy = -383.51850625 energy(sigma->0) = -383.48505431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1546093E-04 (-0.7529269E-07) number of electron 184.0000077 magnetization augmentation part 6.1484886 magnetization Broyden mixing: rms(total) = 0.24556E-03 rms(broyden)= 0.24546E-03 rms(prec ) = 0.26225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 8.6565 6.1028 3.3697 2.6862 2.3684 2.3684 1.5762 1.0858 1.0858 1.2956 1.2956 1.0366 1.0366 1.1681 1.1681 0.8972 0.8972 0.7449 0.7449 0.9506 0.8665 0.8665 0.3897 0.4263 0.4263 0.6822 0.6822 0.6939 0.6592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.29639727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26932591 PAW double counting = 18931.28337445 -18786.82163031 entropy T*S EENTRO = 0.05019181 eigenvalues EBANDS = -2133.34473881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46834380 eV energy without entropy = -383.51853561 energy(sigma->0) = -383.48507440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1547471E-04 (-0.1455981E-06) number of electron 184.0000077 magnetization augmentation part 6.1485111 magnetization Broyden mixing: rms(total) = 0.10180E-03 rms(broyden)= 0.10109E-03 rms(prec ) = 0.10922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5870 8.7142 6.3769 3.3803 2.6388 2.6388 1.9521 1.9521 1.3424 1.3424 1.0300 1.0300 1.0377 1.0377 1.1667 1.1667 0.9179 0.9179 0.7450 0.7450 0.9381 0.8556 0.8556 0.7549 0.7549 0.6859 0.6859 0.7049 0.4263 0.4263 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.29985542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26932303 PAW double counting = 18931.24784327 -18786.78605024 entropy T*S EENTRO = 0.05020513 eigenvalues EBANDS = -2133.34135547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46835927 eV energy without entropy = -383.51856440 energy(sigma->0) = -383.48509431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3865387E-05 (-0.3437513E-07) number of electron 184.0000077 magnetization augmentation part 6.1485111 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.14982483 -Hartree energ DENC = -20762.30261865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26940079 PAW double counting = 18931.29461496 -18786.83285911 entropy T*S EENTRO = 0.05020191 eigenvalues EBANDS = -2133.33863346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46836314 eV energy without entropy = -383.51856505 energy(sigma->0) = -383.48509711 -------------------------------------------------------------------------------------------------------- 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 -57.5834 2 -57.4203 3 -57.9647 4 -57.6561 5 -57.5676 6 -58.0289 7 -93.0644 8 -93.5203 9 -93.0484 10 -92.7854 11 -92.7663 12 -93.1895 13 -93.5830 14 -93.1326 15 -92.8180 16 -92.7831 17 -79.3662 18 -79.7093 19 -80.4303 20 -80.2447 21 -79.5297 22 -79.8180 23 -80.5094 24 -80.2999 25 -71.9736 26 -72.2129 27 -72.2422 28 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10.94812 10.20332 10.07680 -0.35655 1.46372 -0.05336 Kinetic 2746.33355 2742.28665 2722.28218 -7.32959 20.83870 3.61967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5693934 -10.9659560 -10.9551178 0.2897905 0.0484120 0.3332188 in kB -1.8815603 -1.9521562 -1.9502268 0.0515884 0.0086183 0.0593195 external PRESSURE = -1.9279811 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 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0.317E+02 -.765E-03 0.118E-02 0.157E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30807 10.55528 4.77325 0.003713 -0.001285 0.001912 7.86718 7.95200 4.04083 -0.006845 -0.002821 0.000909 3.96118 9.13090 3.29257 -0.003370 0.000431 0.000851 19.49846 12.76153 7.41668 0.021181 0.004558 -0.005707 16.60671 11.60940 7.43995 0.035444 -0.039422 0.065849 17.99951 15.50346 7.41458 0.001212 0.009697 -0.005567 7.92583 9.81555 4.14635 -0.000182 -0.005940 -0.005487 4.90745 10.72516 3.55850 0.000728 -0.003324 0.001258 10.66966 10.79991 5.28731 -0.011110 0.003472 -0.001345 13.34091 9.50785 5.29600 -0.003527 0.023539 -0.012400 11.10071 8.45732 7.15374 -0.006989 -0.005781 0.004394 18.31546 11.48521 6.69908 0.029108 -0.004905 0.020659 19.42691 14.49405 6.74384 0.007361 0.012525 -0.003290 19.22243 8.43214 6.64431 0.009648 -0.014139 0.003782 17.27560 6.40405 5.58768 -0.001031 0.009961 0.003672 17.12205 7.32225 8.51320 0.007831 -0.001470 0.015553 8.30363 10.47710 2.67908 -0.007364 -0.010436 -0.013075 9.12517 10.22117 5.21033 -0.003868 0.004164 -0.001235 5.64243 11.24152 2.14419 -0.004717 0.004628 -0.005778 3.84715 11.94735 3.96265 -0.003893 -0.003265 0.007509 18.24202 11.65068 5.05371 -0.021846 -0.003082 0.014978 18.90511 9.98960 7.06252 0.004459 0.028094 0.000428 19.29887 14.27893 5.08685 0.009550 -0.006313 -0.003248 20.85510 15.32176 6.97886 -0.003464 0.000517 -0.005205 11.71104 9.54149 5.91206 -0.004631 -0.007544 0.001934 10.22682 9.21342 8.43435 0.000143 0.001351 0.007183 13.99454 11.10469 5.38354 -0.085785 -0.022396 -0.047741 17.86203 7.38869 6.91588 0.001267 0.000546 -0.009985 18.17854 7.69723 9.81766 -0.009496 0.002740 -0.005162 18.32661 5.15033 5.02830 0.002378 -0.009585 0.002697 5.95990 9.98293 5.65050 -0.000503 0.002390 -0.004035 6.54345 11.57184 5.13602 0.002028 0.001654 -0.003789 7.53792 10.87980 2.21787 0.001851 -0.001673 -0.001688 7.71246 7.49223 5.02830 -0.003367 -0.006407 0.004598 8.81859 7.57129 3.63944 0.002096 -0.003580 0.000266 7.06396 7.60980 3.37044 -0.000450 0.002497 0.000861 3.16570 9.25460 2.54160 0.000736 0.002755 0.000977 3.49501 8.77576 4.22527 -0.000661 0.003844 -0.001263 4.63325 8.33480 2.93816 -0.001570 -0.003633 0.000043 5.08746 11.70367 1.49614 -0.000490 0.000122 0.002919 2.99543 11.70050 4.35358 0.003339 -0.005718 0.000952 11.16154 11.19900 3.93931 0.001544 0.003525 -0.000684 10.63598 11.97643 6.20296 -0.000953 0.005903 0.005900 14.06589 8.46369 6.08700 -0.000253 0.003978 -0.004789 13.40849 9.16248 3.84622 -0.010477 -0.028016 -0.027389 10.15646 7.47419 6.54932 0.001559 -0.000522 -0.001005 12.28499 7.77226 7.74261 0.001850 -0.000181 -0.003419 9.27839 9.54307 8.27045 -0.006476 -0.001738 -0.003777 10.70696 9.82123 9.09454 -0.005289 -0.000978 -0.002320 14.68921 11.40230 4.70244 0.018786 -0.009397 -0.048477 14.16997 11.54783 6.28150 -0.069420 0.018839 -0.000785 19.37396 12.79194 8.51270 0.002799 -0.000436 0.002102 20.52015 12.38594 7.22994 0.014669 0.010490 -0.000304 18.61356 12.49691 4.72610 -0.001133 0.003719 -0.002998 16.60715 11.40944 8.52168 0.028031 0.025104 0.016907 15.95158 10.86602 6.96267 0.066324 -0.018655 0.033761 16.16970 12.60566 7.27278 0.002656 0.022839 0.009930 17.97685 16.51221 6.97362 0.001176 -0.005268 0.001942 18.06115 15.61376 8.50873 0.000807 0.002550 -0.000543 17.03746 15.02030 7.18678 -0.003857 0.002556 0.000538 19.53877 15.02688 4.51733 0.002439 0.001408 -0.002589 20.86600 16.02235 7.64822 -0.000205 0.005853 0.004290 19.56867 8.33124 5.19288 -0.000151 0.002113 0.004348 20.39829 8.02463 7.46609 0.001104 0.000922 0.001941 16.02256 5.76403 6.08062 0.000320 0.002075 -0.001388 17.03051 7.26120 4.39391 -0.000426 0.000594 0.000021 16.00628 8.30982 8.60644 -0.003707 -0.003418 0.005712 16.60638 5.93335 8.68840 0.003548 -0.002878 -0.000682 18.37597 8.66931 10.04125 0.000069 -0.002474 -0.002324 18.98925 7.11543 10.01404 0.004554 0.000548 0.002854 19.06509 5.37147 4.36443 -0.001890 0.000110 -0.004460 18.61281 4.39445 5.64699 -0.006915 0.004069 -0.010493 ----------------------------------------------------------------------------------- total drift: -0.003845 -0.008462 0.003084 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4683631361 eV energy without entropy= -383.5185650477 energy(sigma->0) = -383.48509711 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.178 5 0.673 1.507 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.985 0.239 1.902 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.236 0.014 3.215 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 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 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 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 0.153 69 0.161 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 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 741.253 User time (sec): 666.585 System time (sec): 74.669 Elapsed time (sec): 743.465 Maximum memory used (kb): 1306616. Average memory used (kb): N/A Minor page faults: 417535 Major page faults: 0 Voluntary context switches: 13399