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 01:49:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.595 0.537 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.341 0.534 0.523- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.425 0.572 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.235 0.537 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.216 0.391 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.578 0.444 0.248- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.547 0.310 0.314- 66 1.49 65 1.50 30 1.72 28 1.76 16 0.645 0.341 0.316- 67 1.49 68 1.50 29 1.72 28 1.75 17 0.354 0.591 0.600- 33 0.98 7 1.66 18 0.286 0.533 0.516- 9 1.64 7 1.65 19 0.438 0.607 0.507- 40 0.97 8 1.68 20 0.438 0.624 0.326- 41 0.98 8 1.66 21 0.535 0.607 0.382- 54 0.99 12 1.67 22 0.585 0.505 0.320- 12 1.64 14 1.64 23 0.567 0.735 0.375- 61 0.97 13 1.68 24 0.649 0.769 0.317- 62 0.97 13 1.66 25 0.215 0.459 0.592- 9 1.75 10 1.76 11 1.76 26 0.210 0.413 0.406- 49 1.02 48 1.02 11 1.72 27 0.143 0.490 0.720- 51 1.02 50 1.02 10 1.73 28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.76 29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72 30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72 31 0.354 0.525 0.361- 1 1.10 32 0.348 0.609 0.396- 1 1.10 33 0.384 0.610 0.590- 17 0.98 34 0.351 0.411 0.509- 2 1.10 35 0.344 0.435 0.622- 2 1.10 36 0.396 0.448 0.568- 2 1.10 37 0.492 0.501 0.391- 3 1.10 38 0.447 0.467 0.331- 3 1.10 39 0.450 0.456 0.449- 3 1.10 40 0.469 0.621 0.514- 19 0.97 41 0.470 0.624 0.313- 20 0.98 42 0.233 0.582 0.638- 9 1.49 43 0.206 0.565 0.486- 9 1.49 44 0.186 0.378 0.714- 10 1.49 45 0.225 0.480 0.765- 10 1.49 46 0.259 0.355 0.523- 11 1.49 47 0.178 0.347 0.544- 11 1.49 48 0.237 0.427 0.370- 26 1.02 49 0.182 0.436 0.384- 26 1.02 50 0.142 0.540 0.735- 27 1.02 51 0.115 0.476 0.686- 27 1.02 52 0.661 0.613 0.369- 4 1.10 53 0.626 0.632 0.276- 4 1.11 54 0.538 0.656 0.378- 21 0.99 55 0.627 0.510 0.505- 5 1.10 56 0.569 0.502 0.523- 5 1.10 57 0.596 0.578 0.552- 5 1.10 58 0.634 0.790 0.522- 6 1.10 59 0.675 0.726 0.513- 6 1.10 60 0.621 0.707 0.552- 6 1.10 61 0.556 0.781 0.372- 23 0.97 62 0.667 0.805 0.342- 24 0.97 63 0.531 0.442 0.219- 14 1.50 64 0.607 0.460 0.170- 14 1.49 65 0.567 0.259 0.375- 15 1.50 66 0.510 0.348 0.357- 15 1.49 67 0.655 0.347 0.413- 16 1.49 68 0.649 0.269 0.288- 16 1.50 69 0.700 0.428 0.295- 29 1.02 70 0.689 0.390 0.197- 29 1.02 71 0.501 0.290 0.186- 30 1.02 72 0.541 0.231 0.193- 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) 0.363786370 0.561078900 0.412946760 0.359444460 0.449289230 0.558223500 0.456222300 0.491113410 0.393896740 0.627223740 0.631606830 0.350074060 0.594921740 0.537097740 0.502491100 0.639506580 0.737060160 0.503820050 0.340557520 0.534484470 0.523379830 0.425297240 0.571739900 0.408594030 0.235220610 0.537379650 0.557691140 0.193026710 0.450903340 0.699475960 0.216013650 0.391492790 0.516868540 0.584248130 0.569169100 0.387546060 0.621446960 0.720020290 0.386621910 0.578224260 0.444080730 0.247544600 0.547117650 0.309694190 0.313832850 0.645282620 0.340799630 0.315784140 0.353667310 0.591299530 0.599505860 0.285634820 0.532700280 0.516387850 0.438330480 0.606833180 0.507308490 0.437986190 0.623592600 0.325787690 0.534509950 0.606583030 0.382207730 0.584586860 0.504716220 0.320314160 0.566539650 0.734841480 0.375209310 0.649063850 0.769443480 0.316723450 0.215483710 0.459278590 0.591936700 0.209914540 0.412629480 0.406397190 0.142570960 0.489915190 0.719703570 0.590791840 0.366140840 0.290582440 0.686356820 0.386996160 0.264603410 0.523289470 0.266686300 0.226995850 0.353892530 0.525397850 0.360568490 0.348331760 0.609443890 0.395867060 0.383569830 0.609622850 0.589895240 0.350747980 0.410693990 0.508894590 0.343708230 0.435477760 0.621906630 0.395759970 0.448039330 0.568206930 0.492236950 0.500811960 0.390853000 0.446769290 0.466788690 0.330739530 0.450055200 0.455564000 0.448543740 0.469212370 0.620691140 0.513561280 0.469899660 0.623883200 0.313465860 0.233476030 0.581522580 0.637946320 0.206282790 0.565450840 0.486104530 0.186370450 0.377860250 0.713677290 0.224568920 0.480118660 0.765435860 0.259272140 0.354979990 0.522694830 0.178427910 0.346961260 0.543512370 0.236950840 0.427408110 0.370475110 0.181963770 0.436177210 0.384317530 0.141829600 0.539566680 0.734552900 0.114566850 0.476187820 0.686062910 0.660588220 0.613222800 0.368792980 0.626236350 0.632295110 0.276435190 0.537533330 0.655609620 0.377803040 0.627028070 0.510482930 0.505346220 0.568739550 0.501633350 0.522700490 0.595806210 0.577665270 0.552074460 0.634234010 0.789834670 0.522011630 0.675093150 0.725640660 0.513197370 0.620512290 0.706501740 0.551565690 0.555986140 0.780632400 0.372194410 0.667006950 0.805081940 0.341771180 0.530530560 0.442188530 0.218686590 0.607460060 0.460249780 0.170037410 0.567117450 0.258973480 0.375267880 0.510301670 0.347799510 0.357341740 0.654615550 0.346856700 0.413322700 0.649195870 0.269320530 0.287631620 0.699717660 0.427731080 0.294933560 0.689353070 0.389893430 0.197220980 0.501059910 0.289780830 0.186274530 0.540646190 0.231227120 0.193205030 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) 0.36378637 0.56107890 0.41294676 0.35944446 0.44928923 0.55822350 0.45622230 0.49111341 0.39389674 0.62722374 0.63160683 0.35007406 0.59492174 0.53709774 0.50249110 0.63950658 0.73706016 0.50382005 0.34055752 0.53448447 0.52337983 0.42529724 0.57173990 0.40859403 0.23522061 0.53737965 0.55769114 0.19302671 0.45090334 0.69947596 0.21601365 0.39149279 0.51686854 0.58424813 0.56916910 0.38754606 0.62144696 0.72002029 0.38662191 0.57822426 0.44408073 0.24754460 0.54711765 0.30969419 0.31383285 0.64528262 0.34079963 0.31578414 0.35366731 0.59129953 0.59950586 0.28563482 0.53270028 0.51638785 0.43833048 0.60683318 0.50730849 0.43798619 0.62359260 0.32578769 0.53450995 0.60658303 0.38220773 0.58458686 0.50471622 0.32031416 0.56653965 0.73484148 0.37520931 0.64906385 0.76944348 0.31672345 0.21548371 0.45927859 0.59193670 0.20991454 0.41262948 0.40639719 0.14257096 0.48991519 0.71970357 0.59079184 0.36614084 0.29058244 0.68635682 0.38699616 0.26460341 0.52328947 0.26668630 0.22699585 0.35389253 0.52539785 0.36056849 0.34833176 0.60944389 0.39586706 0.38356983 0.60962285 0.58989524 0.35074798 0.41069399 0.50889459 0.34370823 0.43547776 0.62190663 0.39575997 0.44803933 0.56820693 0.49223695 0.50081196 0.39085300 0.44676929 0.46678869 0.33073953 0.45005520 0.45556400 0.44854374 0.46921237 0.62069114 0.51356128 0.46989966 0.62388320 0.31346586 0.23347603 0.58152258 0.63794632 0.20628279 0.56545084 0.48610453 0.18637045 0.37786025 0.71367729 0.22456892 0.48011866 0.76543586 0.25927214 0.35497999 0.52269483 0.17842791 0.34696126 0.54351237 0.23695084 0.42740811 0.37047511 0.18196377 0.43617721 0.38431753 0.14182960 0.53956668 0.73455290 0.11456685 0.47618782 0.68606291 0.66058822 0.61322280 0.36879298 0.62623635 0.63229511 0.27643519 0.53753333 0.65560962 0.37780304 0.62702807 0.51048293 0.50534622 0.56873955 0.50163335 0.52270049 0.59580621 0.57766527 0.55207446 0.63423401 0.78983467 0.52201163 0.67509315 0.72564066 0.51319737 0.62051229 0.70650174 0.55156569 0.55598614 0.78063240 0.37219441 0.66700695 0.80508194 0.34177118 0.53053056 0.44218853 0.21868659 0.60746006 0.46024978 0.17003741 0.56711745 0.25897348 0.37526788 0.51030167 0.34779951 0.35734174 0.65461555 0.34685670 0.41332270 0.64919587 0.26932053 0.28763162 0.69971766 0.42773108 0.29493356 0.68935307 0.38989343 0.19722098 0.50105991 0.28978083 0.18627453 0.54064619 0.23122712 0.19320503 position of ions in cartesian coordinates (Angst): 10.91359110 11.22157800 6.19420140 10.78333380 8.98578460 8.37335250 13.68666900 9.82226820 5.90845110 18.81671220 12.63213660 5.25111090 17.84765220 10.74195480 7.53736650 19.18519740 14.74120320 7.55730075 10.21672560 10.68968940 7.85069745 12.75891720 11.43479800 6.12891045 7.05661830 10.74759300 8.36536710 5.79080130 9.01806680 10.49213940 6.48040950 7.82985580 7.75302810 17.52744390 11.38338200 5.81319090 18.64340880 14.40040580 5.79932865 17.34672780 8.88161460 3.71316900 16.41352950 6.19388380 4.70749275 19.35847860 6.81599260 4.73676210 10.61001930 11.82599060 8.99258790 8.56904460 10.65400560 7.74581775 13.14991440 12.13666360 7.60962735 13.13958570 12.47185200 4.88681535 16.03529850 12.13166060 5.73311595 17.53760580 10.09432440 4.80471240 16.99618950 14.69682960 5.62813965 19.47191550 15.38886960 4.75085175 6.46451130 9.18557180 8.87905050 6.29743620 8.25258960 6.09595785 4.27712880 9.79830380 10.79555355 17.72375520 7.32281680 4.35873660 20.59070460 7.73992320 3.96905115 15.69868410 5.33372600 3.40493775 10.61677590 10.50795700 5.40852735 10.44995280 12.18887780 5.93800590 11.50709490 12.19245700 8.84842860 10.52243940 8.21387980 7.63341885 10.31124690 8.70955520 9.32859945 11.87279910 8.96078660 8.52310395 14.76710850 10.01623920 5.86279500 13.40307870 9.33577380 4.96109295 13.50165600 9.11128000 6.72815610 14.07637110 12.41382280 7.70341920 14.09698980 12.47766400 4.70198790 7.00428090 11.63045160 9.56919480 6.18848370 11.30901680 7.29156795 5.59111350 7.55720500 10.70515935 6.73706760 9.60237320 11.48153790 7.77816420 7.09959980 7.84042245 5.35283730 6.93922520 8.15268555 7.10852520 8.54816220 5.55712665 5.45891310 8.72354420 5.76476295 4.25488800 10.79133360 11.01829350 3.43700550 9.52375640 10.29094365 19.81764660 12.26445600 5.53189470 18.78709050 12.64590220 4.14652785 16.12599990 13.11219240 5.66704560 18.81084210 10.20965860 7.58019330 17.06218650 10.03266700 7.84050735 17.87418630 11.55330540 8.28111690 19.02702030 15.79669340 7.83017445 20.25279450 14.51281320 7.69796055 18.61536870 14.13003480 8.27348535 16.67958420 15.61264800 5.58291615 20.01020850 16.10163880 5.12656770 15.91591680 8.84377060 3.28029885 18.22380180 9.20499560 2.55056115 17.01352350 5.17946960 5.62901820 15.30905010 6.95599020 5.36012610 19.63846650 6.93713400 6.19984050 19.47587610 5.38641060 4.31447430 20.99152980 8.55462160 4.42400340 20.68059210 7.79786860 2.95831470 15.03179730 5.79561660 2.79411795 16.21938570 4.62454240 2.89807545 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2383 Maximum index for augmentation-charges 4253 (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 : 322 total energy-change (2. order) : 0.1511331E+04 (-0.4353361E+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 = 15958.65953965 -Hartree energ DENC = -21475.89764826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04034231 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04702252 eigenvalues EBANDS = -1041.36852892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.33067948 eV energy without entropy = 1511.28365697 energy(sigma->0) = 1511.31500531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1257068E+04 (-0.1180274E+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 = 15958.65953965 -Hartree energ DENC = -21475.89764826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04034231 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05082308 eigenvalues EBANDS = -2298.44075517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.26225379 eV energy without entropy = 254.21143071 energy(sigma->0) = 254.24531276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6085606E+03 (-0.6048920E+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 = 15958.65953965 -Hartree energ DENC = -21475.89764826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04034231 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02626912 eigenvalues EBANDS = -2906.97675479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.29829980 eV energy without entropy = -354.32456891 energy(sigma->0) = -354.30705617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7881226E+02 (-0.7847022E+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 = 15958.65953965 -Hartree energ DENC = -21475.89764826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04034231 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423474 eigenvalues EBANDS = -2985.79697622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.11055560 eV energy without entropy = -433.14479034 energy(sigma->0) = -433.12196718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1858147E+01 (-0.1854825E+01) number of electron 183.9999977 magnetization augmentation part 8.2863328 magnetization Broyden mixing: rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01 rms(prec ) = 0.44189E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -21475.89764826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04034231 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03455765 eigenvalues EBANDS = -2987.65544588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96870235 eV energy without entropy = -435.00326000 energy(sigma->0) = -434.98022156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580939E+02 (-0.1484690E+02) number of electron 183.9999983 magnetization augmentation part 6.4070824 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 1.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -21901.14873434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.31110050 PAW double counting = 10128.70455806 -9983.20824806 entropy T*S EENTRO = 0.04455604 eigenvalues EBANDS = -2536.76378935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15931190 eV energy without entropy = -389.20386794 energy(sigma->0) = -389.17416391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3444005E+01 (-0.1280024E+01) number of electron 183.9999983 magnetization augmentation part 6.1087325 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22042.02345130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53552137 PAW double counting = 15056.61395369 -14911.85630192 entropy T*S EENTRO = 0.05292688 eigenvalues EBANDS = -2399.93920093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.71530696 eV energy without entropy = -385.76823385 energy(sigma->0) = -385.73294926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1400204E+01 (-0.3370632E+00) number of electron 183.9999984 magnetization augmentation part 6.2072491 magnetization Broyden mixing: rms(total) = 0.43342E+00 rms(broyden)= 0.43335E+00 rms(prec ) = 0.45215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.2470 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22111.80134887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43790356 PAW double counting = 17249.45461451 -17104.91179246 entropy T*S EENTRO = 0.01945383 eigenvalues EBANDS = -2332.41517906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31510325 eV energy without entropy = -384.33455708 energy(sigma->0) = -384.32158786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5767523E+00 (-0.6997017E-01) number of electron 183.9999984 magnetization augmentation part 6.1790182 magnetization Broyden mixing: rms(total) = 0.98709E-01 rms(broyden)= 0.98626E-01 rms(prec ) = 0.11866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.2892 1.0069 1.0069 1.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22192.53317031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56798205 PAW double counting = 18916.18479047 -18771.94965709 entropy T*S EENTRO = 0.02729106 eigenvalues EBANDS = -2254.93683240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73835098 eV energy without entropy = -383.76564203 energy(sigma->0) = -383.74744800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5618071E-01 (-0.1910267E-01) number of electron 183.9999984 magnetization augmentation part 6.1662036 magnetization Broyden mixing: rms(total) = 0.88208E-01 rms(broyden)= 0.88032E-01 rms(prec ) = 0.10399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 2.2853 1.2444 0.9513 0.9513 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22214.98050425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20815574 PAW double counting = 19020.99882869 -18876.72974212 entropy T*S EENTRO = 0.02713630 eigenvalues EBANDS = -2233.10728986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68217026 eV energy without entropy = -383.70930656 energy(sigma->0) = -383.69121569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1659322E-01 (-0.1285166E-01) number of electron 183.9999984 magnetization augmentation part 6.1643063 magnetization Broyden mixing: rms(total) = 0.61168E-01 rms(broyden)= 0.60999E-01 rms(prec ) = 0.77165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 2.1281 1.7875 1.1176 1.1176 0.8832 0.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22222.16873483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33850264 PAW double counting = 19022.04577279 -18877.74737263 entropy T*S EENTRO = 0.02677113 eigenvalues EBANDS = -2226.06176139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66557704 eV energy without entropy = -383.69234818 energy(sigma->0) = -383.67450075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2689712E-01 (-0.2005315E-02) number of electron 183.9999984 magnetization augmentation part 6.1666668 magnetization Broyden mixing: rms(total) = 0.36615E-01 rms(broyden)= 0.36602E-01 rms(prec ) = 0.51329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.5567 2.5567 1.0779 1.0779 0.8522 0.8522 0.5068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22240.91845419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64042869 PAW double counting = 18996.32345973 -18851.95089812 entropy T*S EENTRO = 0.02633362 eigenvalues EBANDS = -2207.66079490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63867992 eV energy without entropy = -383.66501354 energy(sigma->0) = -383.64745780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1624403E-01 (-0.2841352E-02) number of electron 183.9999984 magnetization augmentation part 6.1630701 magnetization Broyden mixing: rms(total) = 0.22211E-01 rms(broyden)= 0.22124E-01 rms(prec ) = 0.32203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.6684 2.6684 1.1184 1.1184 1.0406 1.0406 0.7320 0.5336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22263.28994402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03475974 PAW double counting = 18983.90166975 -18839.48148138 entropy T*S EENTRO = 0.02518941 eigenvalues EBANDS = -2185.71387464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62243589 eV energy without entropy = -383.64762530 energy(sigma->0) = -383.63083236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7865810E-02 (-0.2262018E-02) number of electron 183.9999984 magnetization augmentation part 6.1572690 magnetization Broyden mixing: rms(total) = 0.17838E-01 rms(broyden)= 0.17800E-01 rms(prec ) = 0.24112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 3.2750 2.5091 1.2189 1.2189 1.0086 1.0086 0.9270 0.7336 0.5410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22276.49963448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20331130 PAW double counting = 18963.48071676 -18819.05879121 entropy T*S EENTRO = 0.02648481 eigenvalues EBANDS = -2172.68363412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63030170 eV energy without entropy = -383.65678651 energy(sigma->0) = -383.63912997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5916427E-02 (-0.5113374E-03) number of electron 183.9999984 magnetization augmentation part 6.1586912 magnetization Broyden mixing: rms(total) = 0.12010E-01 rms(broyden)= 0.12000E-01 rms(prec ) = 0.16773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 3.5271 2.4196 1.8915 1.0250 1.0250 1.1468 1.1468 0.9413 0.6616 0.5506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22283.91879650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26255175 PAW double counting = 18947.64045882 -18803.20291549 entropy T*S EENTRO = 0.02578569 eigenvalues EBANDS = -2165.34454764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63621813 eV energy without entropy = -383.66200382 energy(sigma->0) = -383.64481336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1226528E-01 (-0.2912642E-03) number of electron 183.9999984 magnetization augmentation part 6.1582424 magnetization Broyden mixing: rms(total) = 0.63155E-02 rms(broyden)= 0.63100E-02 rms(prec ) = 0.97456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 4.8614 2.4721 2.4721 1.0324 1.0324 1.0831 1.0831 1.0711 0.8746 0.7016 0.5455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22291.55182469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32409289 PAW double counting = 18945.20514268 -18800.76846509 entropy T*S EENTRO = 0.02555924 eigenvalues EBANDS = -2157.78423367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64848341 eV energy without entropy = -383.67404264 energy(sigma->0) = -383.65700315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9620128E-02 (-0.1984915E-03) number of electron 183.9999984 magnetization augmentation part 6.1586984 magnetization Broyden mixing: rms(total) = 0.48602E-02 rms(broyden)= 0.48579E-02 rms(prec ) = 0.64337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6551 5.8053 2.7249 2.4100 1.1036 1.1036 1.2599 1.0669 1.0669 1.0431 1.0431 0.6872 0.5465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22297.35372996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34153929 PAW double counting = 18935.28546053 -18790.84230242 entropy T*S EENTRO = 0.02548574 eigenvalues EBANDS = -2152.01580196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65810353 eV energy without entropy = -383.68358927 energy(sigma->0) = -383.66659878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8763456E-02 (-0.1355558E-03) number of electron 183.9999984 magnetization augmentation part 6.1586866 magnetization Broyden mixing: rms(total) = 0.37256E-02 rms(broyden)= 0.37213E-02 rms(prec ) = 0.45937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 6.0703 2.8420 2.4068 1.2853 1.2290 1.2290 1.0449 1.0449 0.9743 0.9743 0.8365 0.6890 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22299.49048227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33587681 PAW double counting = 18937.03262391 -18792.58737321 entropy T*S EENTRO = 0.02556544 eigenvalues EBANDS = -2149.88432290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66686699 eV energy without entropy = -383.69243243 energy(sigma->0) = -383.67538880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4315219E-02 (-0.2701243E-04) number of electron 183.9999984 magnetization augmentation part 6.1582043 magnetization Broyden mixing: rms(total) = 0.23072E-02 rms(broyden)= 0.23057E-02 rms(prec ) = 0.30629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 6.6800 3.0779 2.3099 2.0283 1.1144 1.1144 1.2328 1.2328 1.0069 1.0069 0.5467 0.6850 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22299.93243187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33033593 PAW double counting = 18941.47457105 -18797.02975314 entropy T*S EENTRO = 0.02548952 eigenvalues EBANDS = -2149.44063895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67118221 eV energy without entropy = -383.69667173 energy(sigma->0) = -383.67967872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4761677E-02 (-0.3285335E-04) number of electron 183.9999984 magnetization augmentation part 6.1583649 magnetization Broyden mixing: rms(total) = 0.14618E-02 rms(broyden)= 0.14607E-02 rms(prec ) = 0.19255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7897 7.4958 3.8071 2.4273 2.4273 1.0602 1.0602 1.2157 1.1195 1.1195 1.0594 1.0594 0.8814 0.8814 0.5467 0.6844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.45146296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32067276 PAW double counting = 18945.31419707 -18800.86772824 entropy T*S EENTRO = 0.02546227 eigenvalues EBANDS = -2148.91833003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67594389 eV energy without entropy = -383.70140616 energy(sigma->0) = -383.68443131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2781144E-02 (-0.1699515E-04) number of electron 183.9999984 magnetization augmentation part 6.1582979 magnetization Broyden mixing: rms(total) = 0.90373E-03 rms(broyden)= 0.90339E-03 rms(prec ) = 0.11527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7917 7.6786 4.0348 2.4800 2.4800 1.0832 1.0832 1.2737 1.2009 1.2009 1.0325 1.0325 0.5467 0.9819 0.9819 0.6852 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.69462173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31580217 PAW double counting = 18947.78027501 -18803.33367195 entropy T*S EENTRO = 0.02545560 eigenvalues EBANDS = -2148.67320937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67872503 eV energy without entropy = -383.70418063 energy(sigma->0) = -383.68721023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9078029E-03 (-0.5450665E-05) number of electron 183.9999984 magnetization augmentation part 6.1581342 magnetization Broyden mixing: rms(total) = 0.77761E-03 rms(broyden)= 0.77703E-03 rms(prec ) = 0.93605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 7.8770 4.4799 2.5505 2.5505 1.5721 1.0416 1.0416 1.2903 1.2903 1.0962 1.0962 0.5467 1.0028 1.0028 0.6853 0.8958 0.8958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.72878748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31470201 PAW double counting = 18946.29245410 -18801.84601739 entropy T*S EENTRO = 0.02545010 eigenvalues EBANDS = -2148.63867942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67963283 eV energy without entropy = -383.70508294 energy(sigma->0) = -383.68811620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.6807759E-03 (-0.2450635E-05) number of electron 183.9999984 magnetization augmentation part 6.1581612 magnetization Broyden mixing: rms(total) = 0.31583E-03 rms(broyden)= 0.31567E-03 rms(prec ) = 0.44533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8654 8.3279 4.9358 2.8054 2.5577 2.1409 1.0610 1.0610 1.1203 1.1203 0.5467 1.2343 1.0031 1.0031 1.1555 0.6853 0.9467 0.9467 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.72983717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31362971 PAW double counting = 18945.52942077 -18801.08308161 entropy T*S EENTRO = 0.02544436 eigenvalues EBANDS = -2148.63713492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68031361 eV energy without entropy = -383.70575797 energy(sigma->0) = -383.68879506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.3076893E-03 (-0.1851508E-05) number of electron 183.9999984 magnetization augmentation part 6.1582254 magnetization Broyden mixing: rms(total) = 0.43065E-03 rms(broyden)= 0.43035E-03 rms(prec ) = 0.48315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8301 8.4072 5.1890 2.9049 2.5084 2.1264 1.0318 1.0318 1.2548 0.9881 0.9881 1.1069 1.1069 1.1023 1.1023 0.5467 0.6854 0.8747 0.8747 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.75741231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31372080 PAW double counting = 18944.90733283 -18800.46098803 entropy T*S EENTRO = 0.02543259 eigenvalues EBANDS = -2148.60995242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68062130 eV energy without entropy = -383.70605389 energy(sigma->0) = -383.68909883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8882383E-04 (-0.2519219E-06) number of electron 183.9999984 magnetization augmentation part 6.1582144 magnetization Broyden mixing: rms(total) = 0.27290E-03 rms(broyden)= 0.27285E-03 rms(prec ) = 0.31952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 8.5081 5.4568 3.1022 2.4108 2.2865 1.4835 1.4835 1.0433 1.0433 1.1160 1.1160 0.5467 1.1497 1.0206 1.0206 0.6853 0.9803 0.9803 0.8960 0.8960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.75292455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31372603 PAW double counting = 18945.02751570 -18800.58124323 entropy T*S EENTRO = 0.02543014 eigenvalues EBANDS = -2148.61445946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68071012 eV energy without entropy = -383.70614027 energy(sigma->0) = -383.68918684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1056857E-03 (-0.6411907E-06) number of electron 183.9999984 magnetization augmentation part 6.1581502 magnetization Broyden mixing: rms(total) = 0.26986E-03 rms(broyden)= 0.26960E-03 rms(prec ) = 0.29345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8522 8.5217 5.7418 3.1972 2.5385 2.2857 1.7360 1.0223 1.0223 1.1188 1.1188 1.1068 1.1068 1.2095 1.2095 0.5467 1.0170 1.0170 0.6853 0.8927 0.8927 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.75767604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31404265 PAW double counting = 18945.10772444 -18800.66153183 entropy T*S EENTRO = 0.02543117 eigenvalues EBANDS = -2148.61005145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68081581 eV energy without entropy = -383.70624698 energy(sigma->0) = -383.68929287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3440932E-04 (-0.1496417E-06) number of electron 183.9999984 magnetization augmentation part 6.1581587 magnetization Broyden mixing: rms(total) = 0.19136E-03 rms(broyden)= 0.19134E-03 rms(prec ) = 0.20920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8883 8.6415 6.0649 3.6658 2.5120 2.5120 2.0304 1.2786 1.2786 1.0616 1.0616 1.2881 1.1173 1.1173 0.5467 1.0462 1.0462 0.6853 0.9295 0.9295 0.9758 0.8773 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.75309586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31379909 PAW double counting = 18945.01788966 -18800.57161898 entropy T*S EENTRO = 0.02542918 eigenvalues EBANDS = -2148.61449854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68085022 eV energy without entropy = -383.70627940 energy(sigma->0) = -383.68932661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 211 total energy-change (2. order) :-0.3673384E-04 (-0.2864816E-06) number of electron 183.9999984 magnetization augmentation part 6.1582148 magnetization Broyden mixing: rms(total) = 0.15855E-03 rms(broyden)= 0.15835E-03 rms(prec ) = 0.16831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8643 8.7551 6.2556 3.8606 2.5421 2.5421 2.0589 1.0756 1.0756 1.0723 1.0723 0.5467 1.0669 1.0669 1.0571 1.0571 1.1463 1.1463 0.6853 0.9738 0.9738 0.9809 0.9809 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.75147513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31370824 PAW double counting = 18945.04490322 -18800.59852286 entropy T*S EENTRO = 0.02542706 eigenvalues EBANDS = -2148.61617272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68088695 eV energy without entropy = -383.70631401 energy(sigma->0) = -383.68936264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.5946915E-05 (-0.6026177E-07) number of electron 183.9999984 magnetization augmentation part 6.1582148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.65953965 -Hartree energ DENC = -22300.75435363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31387341 PAW double counting = 18945.11086198 -18800.66454906 entropy T*S EENTRO = 0.02542778 eigenvalues EBANDS = -2148.61339861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68089290 eV energy without entropy = -383.70632067 energy(sigma->0) = -383.68936882 -------------------------------------------------------------------------------------------------------- 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 -57.1990 2 -57.2255 3 -57.3401 4 -58.0393 5 -57.9515 6 -58.3550 7 -92.8532 8 -92.9221 9 -93.0150 10 -92.7900 11 -92.7588 12 -93.6708 13 -93.9417 14 -93.5202 15 -93.1913 16 -93.2700 17 -79.1709 18 -79.6155 19 -79.8853 20 -79.5048 21 -80.1272 22 -80.2370 23 -80.9144 24 -80.6169 25 -71.8988 26 -72.1242 27 -72.2743 28 -72.3390 29 -72.7713 30 -72.6266 31 -41.3269 32 -41.2441 33 -43.2596 34 -41.0407 35 -41.0023 36 -41.0731 37 -41.1586 38 -41.1527 39 -41.1578 40 -44.2104 41 -43.7461 42 -39.7987 43 -39.7063 44 -39.8390 45 -39.8192 46 -39.7415 47 -39.7855 48 -42.8457 49 -42.8696 50 -42.9726 51 -42.9920 52 -42.1443 53 -42.0707 54 -44.0076 55 -41.7431 56 -41.6933 57 -41.7808 58 -42.1667 59 -42.1375 60 -42.1179 61 -45.2096 62 -45.0367 63 -40.2507 64 -40.2208 65 -40.2261 66 -40.1841 67 -40.1973 68 -40.1938 69 -43.5003 70 -43.4639 71 -43.3337 72 -43.3534 E-fermi : -5.1297 XC(G=0): -1.0310 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4353 2.00000 2 -24.8976 2.00000 3 -24.6491 2.00000 4 -24.3936 2.00000 5 -24.1312 2.00000 6 -23.9129 2.00000 7 -23.7841 2.00000 8 -23.3791 2.00000 9 -20.9514 2.00000 10 -20.7595 2.00000 11 -20.4506 2.00000 12 -20.2776 2.00000 13 -19.9813 2.00000 14 -19.4664 2.00000 15 -17.6534 2.00000 16 -17.1763 2.00000 17 -16.7890 2.00000 18 -16.7731 2.00000 19 -16.2880 2.00000 20 -15.9805 2.00000 21 -14.2369 2.00000 22 -13.8285 2.00000 23 -13.4185 2.00000 24 -13.1534 2.00000 25 -12.9991 2.00000 26 -12.7477 2.00000 27 -12.7145 2.00000 28 -12.6756 2.00000 29 -12.1733 2.00000 30 -12.1017 2.00000 31 -11.9060 2.00000 32 -11.7558 2.00000 33 -11.7021 2.00000 34 -11.4477 2.00000 35 -11.3551 2.00000 36 -11.2595 2.00000 37 -11.0259 2.00000 38 -10.6176 2.00000 39 -10.4455 2.00000 40 -10.3414 2.00000 41 -10.2245 2.00000 42 -10.1048 2.00000 43 -9.9925 2.00000 44 -9.8382 2.00000 45 -9.8181 2.00000 46 -9.7312 2.00000 47 -9.6136 2.00000 48 -9.5733 2.00000 49 -9.5362 2.00000 50 -9.5059 2.00000 51 -9.3353 2.00000 52 -9.2291 2.00000 53 -9.1620 2.00000 54 -9.0845 2.00000 55 -8.9588 2.00000 56 -8.9323 2.00000 57 -8.9023 2.00000 58 -8.8707 2.00000 59 -8.7253 2.00000 60 -8.6041 2.00000 61 -8.4719 2.00000 62 -8.4581 2.00000 63 -8.4113 2.00000 64 -8.3585 2.00000 65 -8.2963 2.00000 66 -8.1757 2.00000 67 -7.9683 2.00000 68 -7.9327 2.00000 69 -7.8002 2.00000 70 -7.7569 2.00000 71 -7.6233 2.00000 72 -7.5930 2.00000 73 -7.4943 2.00000 74 -7.3718 2.00000 75 -7.3132 2.00000 76 -7.2811 2.00000 77 -7.2462 2.00000 78 -7.1136 2.00000 79 -7.1064 2.00000 80 -6.9112 2.00000 81 -6.6835 2.00000 82 -6.5195 2.00000 83 -6.5107 2.00000 84 -6.4637 2.00000 85 -6.4128 2.00000 86 -6.2621 2.00000 87 -6.0252 2.00000 88 -5.9008 2.00000 89 -5.7368 2.00015 90 -5.7059 2.00036 91 -5.3460 2.06330 92 -5.2746 1.93619 93 -1.1165 -0.00000 94 -0.6866 -0.00000 95 -0.4518 -0.00000 96 -0.4327 -0.00000 97 -0.2926 -0.00000 98 -0.2239 -0.00000 99 -0.0933 -0.00000 100 0.0502 -0.00000 101 0.0757 -0.00000 102 0.0970 -0.00000 103 0.1352 -0.00000 104 0.2680 0.00000 105 0.2995 0.00000 106 0.3509 0.00000 107 0.3861 0.00000 108 0.4605 0.00000 109 0.5090 0.00000 110 0.5217 0.00000 111 0.5495 0.00000 112 0.6178 0.00000 113 0.6274 0.00000 114 0.6855 0.00000 115 0.7027 0.00000 116 0.7279 0.00000 117 0.7618 0.00000 118 0.8058 0.00000 119 0.8438 0.00000 120 0.8750 0.00000 121 0.8934 0.00000 122 0.9184 0.00000 123 0.9571 0.00000 124 0.9595 0.00000 125 0.9839 0.00000 126 1.0129 0.00000 127 1.0412 0.00000 128 1.0620 0.00000 129 1.0981 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.157 13.505 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.505 17.957 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.296 -0.002 0.001 8.406 0.004 -0.002 -0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.398 0.003 -0.001 -0.002 0.001 -0.002 -4.290 -0.002 0.003 8.395 -0.002 -0.003 8.406 0.004 -0.002 -18.583 -0.008 0.004 0.009 0.012 0.004 8.398 0.003 -0.008 -18.567 -0.007 0.005 0.006 -0.002 0.003 8.395 0.004 -0.007 -18.561 total augmentation occupancy for first ion, spin component: 1 7.303 -3.100 0.059 -0.174 -0.104 0.008 -0.027 -0.016 -3.100 1.342 -0.043 0.140 0.079 -0.004 0.015 0.009 0.059 -0.043 1.596 -0.002 0.001 0.139 0.005 -0.003 -0.174 0.140 -0.002 1.600 -0.007 0.005 0.130 0.003 -0.104 0.079 0.001 -0.007 1.603 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.130 0.003 0.001 0.011 0.000 -0.016 0.009 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4751.94985 5456.83964 5749.85763 1831.44682 955.12698 -2177.89004 Hartree 6506.38736 7525.14476 8269.21746 1565.61019 782.93257 -1997.75963 E(xc) -723.09148 -723.85287 -725.07091 0.70046 0.41319 -0.19329 Local -13192.41911-14958.96780-16055.49468 -3371.31651 -1710.74390 4180.46255 n-local -65.30451 -62.93323 -66.56781 0.64786 0.43883 0.59288 augment 8.18211 9.78074 13.54849 -1.35510 -1.08810 -0.16476 Kinetic 2691.01323 2729.89356 2790.19622 -25.03710 -26.95856 -4.93776 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5198038 -11.3324483 -11.5508635 0.6966312 0.1210151 0.1099544 in kB -1.8727324 -2.0173991 -2.0562813 0.1240141 0.0215431 0.0195740 external PRESSURE = -1.9821376 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 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0.540E-12 0.178E-12 0.105E+03 0.588E+02 -.585E+01 0.388E-03 0.215E-03 0.809E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.91359 11.22158 6.19420 -0.003210 -0.008185 -0.004593 10.78333 8.98578 8.37335 0.002614 -0.017060 -0.002676 13.68667 9.82227 5.90845 -0.011319 -0.064832 -0.011664 18.81671 12.63214 5.25111 0.017568 -0.032011 -0.000709 17.84765 10.74195 7.53737 0.005803 0.001723 -0.002444 19.18520 14.74120 7.55730 0.003921 0.002647 0.005157 10.21673 10.68969 7.85070 -0.053028 0.008007 0.068742 12.75892 11.43480 6.12891 0.018101 -0.053040 0.025256 7.05662 10.74759 8.36537 -0.046248 -0.129638 0.022791 5.79080 9.01807 10.49214 -0.017630 0.059803 -0.088902 6.48041 7.82986 7.75303 -0.020297 0.101988 0.002253 17.52744 11.38338 5.81319 -0.015529 0.052516 0.020388 18.64341 14.40041 5.79933 0.004323 0.024865 0.005763 17.34673 8.88161 3.71317 -0.053037 0.121747 -0.043031 16.41353 6.19388 4.70749 0.038674 0.078387 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-0.015363 18.78709 12.64590 4.14653 0.016727 0.004722 -0.002019 16.12600 13.11219 5.66705 0.059231 0.060991 0.003756 18.81084 10.20966 7.58019 -0.015513 0.003190 0.014205 17.06219 10.03267 7.84051 0.000721 0.014057 -0.007528 17.87419 11.55331 8.28112 -0.004040 -0.006658 -0.011279 19.02702 15.79669 7.83017 0.001211 -0.002874 -0.001484 20.25279 14.51281 7.69796 0.002758 0.001278 0.005288 18.61537 14.13003 8.27349 0.000875 0.001182 -0.004390 16.67958 15.61265 5.58292 -0.003824 -0.001615 -0.001791 20.01021 16.10164 5.12657 0.008140 0.015241 -0.001492 15.91592 8.84377 3.28030 0.035582 -0.010871 0.013710 18.22380 9.20500 2.55056 -0.009105 -0.009427 0.013353 17.01352 5.17947 5.62902 -0.020168 0.026893 -0.039628 15.30905 6.95599 5.36013 0.037898 -0.030949 -0.038419 19.63847 6.93713 6.19984 -0.009170 0.005897 -0.010763 19.47588 5.38641 4.31447 -0.006658 0.029641 0.003205 20.99153 8.55462 4.42400 0.008220 0.000538 -0.001863 20.68059 7.79787 2.95831 0.002124 0.004557 0.003886 15.03180 5.79562 2.79412 -0.069478 0.030892 -0.048438 16.21939 4.62454 2.89808 0.040824 -0.066557 -0.041162 ----------------------------------------------------------------------------------- total drift: -0.001680 -0.044389 0.007416 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6808928980 eV energy without entropy= -383.7063206748 energy(sigma->0) = -383.68936882 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.182 2 0.672 1.504 0.017 2.194 3 0.672 1.504 0.017 2.194 4 0.671 1.495 0.013 2.179 5 0.672 1.505 0.017 2.193 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.333 1.958 8 0.674 0.962 0.316 1.952 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.955 13 0.672 0.959 0.317 1.948 14 0.671 0.964 0.277 1.913 15 0.678 0.982 0.236 1.896 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.200 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.198 21 1.244 2.948 0.010 4.202 22 1.230 2.989 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.945 0.010 4.200 25 0.975 2.188 0.006 3.169 26 0.961 2.240 0.014 3.215 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.178 29 0.959 2.243 0.014 3.216 30 0.964 2.239 0.014 3.217 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 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 0.163 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 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 0.166 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 308.951 User time (sec): 303.905 System time (sec): 5.046 Elapsed time (sec): 309.061 Maximum memory used (kb): 2872824. Average memory used (kb): N/A Minor page faults: 231608 Major page faults: 0 Voluntary context switches: 3833