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 08:47:48 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 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.86 13 1.86 5 0.556 0.583 0.504- 57 1.09 56 1.10 55 1.10 12 1.84 6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.447 0.472 0.352- 45 1.49 44 1.50 25 1.74 27 1.76 11 0.376 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75 12 0.609 0.577 0.442- 22 1.65 21 1.65 5 1.84 4 1.86 13 0.642 0.727 0.438- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.635 0.422 0.433- 64 1.49 63 1.50 22 1.64 28 1.75 15 0.569 0.322 0.362- 66 1.49 65 1.50 30 1.73 28 1.74 16 0.564 0.367 0.558- 68 1.50 67 1.50 29 1.72 28 1.78 17 0.283 0.521 0.188- 33 0.98 7 1.66 18 0.310 0.511 0.358- 7 1.65 9 1.65 19 0.195 0.562 0.154- 40 0.97 8 1.67 20 0.135 0.595 0.276- 41 0.97 8 1.66 21 0.599 0.585 0.334- 54 0.98 12 1.65 22 0.627 0.501 0.460- 14 1.64 12 1.65 23 0.638 0.715 0.328- 61 0.97 13 1.67 24 0.689 0.770 0.454- 62 0.97 13 1.67 25 0.395 0.474 0.403- 10 1.74 9 1.75 11 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73 27 0.458 0.558 0.341- 50 1.02 51 1.05 10 1.76 28 0.589 0.371 0.450- 15 1.74 14 1.75 16 1.78 29 0.600 0.386 0.644- 70 1.00 69 1.00 16 1.72 30 0.604 0.259 0.324- 71 1.02 72 1.03 15 1.73 31 0.205 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.11 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.346- 2 1.10 35 0.301 0.377 0.254- 2 1.10 36 0.242 0.379 0.236- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.415 0.206- 3 1.10 40 0.176 0.584 0.110- 19 0.97 41 0.106 0.583 0.302- 20 0.97 42 0.378 0.559 0.273- 9 1.48 43 0.361 0.598 0.425- 9 1.49 44 0.475 0.429 0.410- 10 1.50 45 0.451 0.446 0.259- 10 1.49 46 0.344 0.371 0.449- 11 1.50 47 0.416 0.388 0.527- 11 1.49 48 0.316 0.476 0.562- 26 1.02 49 0.363 0.490 0.617- 26 1.02 50 0.490 0.565 0.317- 27 1.02 51 0.456 0.581 0.404- 27 1.05 52 0.641 0.641 0.556- 4 1.10 53 0.683 0.625 0.473- 4 1.10 54 0.612 0.625 0.306- 21 0.98 55 0.557 0.580 0.577- 5 1.10 56 0.541 0.536 0.477- 5 1.10 57 0.537 0.626 0.483- 5 1.09 58 0.593 0.827 0.454- 6 1.10 59 0.596 0.782 0.556- 6 1.10 60 0.561 0.752 0.468- 6 1.10 61 0.645 0.752 0.290- 23 0.97 62 0.689 0.804 0.500- 24 0.97 63 0.646 0.417 0.335- 14 1.50 64 0.674 0.402 0.487- 14 1.49 65 0.528 0.289 0.395- 15 1.50 66 0.561 0.364 0.283- 15 1.49 67 0.527 0.416 0.566- 16 1.50 68 0.547 0.297 0.569- 16 1.50 69 0.606 0.434 0.659- 29 1.00 70 0.626 0.357 0.657- 29 1.00 71 0.629 0.270 0.280- 30 1.02 72 0.614 0.220 0.365- 30 1.03 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) 0.216653320 0.526582300 0.328167460 0.268834470 0.396062700 0.280528850 0.138569400 0.455295780 0.229695150 0.648721120 0.640806460 0.484119490 0.555959790 0.582639110 0.503941610 0.593578330 0.776111490 0.483200080 0.270478300 0.489403000 0.286612210 0.170040080 0.534985000 0.247555150 0.361434710 0.539162560 0.362395250 0.446637950 0.472205320 0.351583220 0.376006710 0.421107320 0.487818390 0.608788310 0.577212510 0.441703500 0.642104630 0.726668950 0.438234970 0.634943240 0.422371620 0.433065570 0.569444020 0.321658400 0.362429180 0.564375370 0.367123400 0.558227630 0.282976170 0.520811970 0.187605780 0.309596380 0.511439100 0.357983620 0.194576660 0.561841570 0.153962400 0.134566220 0.595412570 0.275732640 0.598846160 0.585478290 0.334368110 0.626909910 0.500824050 0.460216950 0.637984750 0.714923860 0.328040900 0.689096740 0.770052060 0.453734650 0.394606300 0.474049290 0.402514630 0.347015350 0.459115110 0.573769000 0.458411420 0.558179680 0.341466200 0.588839250 0.370559020 0.449918590 0.600223780 0.386192100 0.643932020 0.603884910 0.258693800 0.323965870 0.205255360 0.498093080 0.386932320 0.224861410 0.577382090 0.352096100 0.257866490 0.542739950 0.157758770 0.263563950 0.372925630 0.346181190 0.300512930 0.376947930 0.253719910 0.242044190 0.379376720 0.235652290 0.112010960 0.461741490 0.179844450 0.122951470 0.437971660 0.292001550 0.160661800 0.415061470 0.206288240 0.175836240 0.584270760 0.110439840 0.106161390 0.582592840 0.301659080 0.377664880 0.558780810 0.272890460 0.361293230 0.597586700 0.424539360 0.475256150 0.429012280 0.410327450 0.450508780 0.446069200 0.259118570 0.344408550 0.370984800 0.448626830 0.415971780 0.387503670 0.526658110 0.315569840 0.476097450 0.562183960 0.362877950 0.490316460 0.617148470 0.489749380 0.564789330 0.317230390 0.455610820 0.581396830 0.403861950 0.641467390 0.641395840 0.556293810 0.683483280 0.624849280 0.473399790 0.612298250 0.624569960 0.306009330 0.557072210 0.579981040 0.577388450 0.541474390 0.536454520 0.477328930 0.536676120 0.626184670 0.483223740 0.592722800 0.826749620 0.453941220 0.595705420 0.781959610 0.556224770 0.561239470 0.752438520 0.468498920 0.644842400 0.752436870 0.289514560 0.689022730 0.803697920 0.500003190 0.645713380 0.417446510 0.335364010 0.673974740 0.401782860 0.487435570 0.527575870 0.289379320 0.395216980 0.561233220 0.364455870 0.282732070 0.527033280 0.416390550 0.565720590 0.547038720 0.297469470 0.568922370 0.605633540 0.434018440 0.659254560 0.626412390 0.357299780 0.657465630 0.628742750 0.269628460 0.279616160 0.613574280 0.220104370 0.364604870 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) 0.21665332 0.52658230 0.32816746 0.26883447 0.39606270 0.28052885 0.13856940 0.45529578 0.22969515 0.64872112 0.64080646 0.48411949 0.55595979 0.58263911 0.50394161 0.59357833 0.77611149 0.48320008 0.27047830 0.48940300 0.28661221 0.17004008 0.53498500 0.24755515 0.36143471 0.53916256 0.36239525 0.44663795 0.47220532 0.35158322 0.37600671 0.42110732 0.48781839 0.60878831 0.57721251 0.44170350 0.64210463 0.72666895 0.43823497 0.63494324 0.42237162 0.43306557 0.56944402 0.32165840 0.36242918 0.56437537 0.36712340 0.55822763 0.28297617 0.52081197 0.18760578 0.30959638 0.51143910 0.35798362 0.19457666 0.56184157 0.15396240 0.13456622 0.59541257 0.27573264 0.59884616 0.58547829 0.33436811 0.62690991 0.50082405 0.46021695 0.63798475 0.71492386 0.32804090 0.68909674 0.77005206 0.45373465 0.39460630 0.47404929 0.40251463 0.34701535 0.45911511 0.57376900 0.45841142 0.55817968 0.34146620 0.58883925 0.37055902 0.44991859 0.60022378 0.38619210 0.64393202 0.60388491 0.25869380 0.32396587 0.20525536 0.49809308 0.38693232 0.22486141 0.57738209 0.35209610 0.25786649 0.54273995 0.15775877 0.26356395 0.37292563 0.34618119 0.30051293 0.37694793 0.25371991 0.24204419 0.37937672 0.23565229 0.11201096 0.46174149 0.17984445 0.12295147 0.43797166 0.29200155 0.16066180 0.41506147 0.20628824 0.17583624 0.58427076 0.11043984 0.10616139 0.58259284 0.30165908 0.37766488 0.55878081 0.27289046 0.36129323 0.59758670 0.42453936 0.47525615 0.42901228 0.41032745 0.45050878 0.44606920 0.25911857 0.34440855 0.37098480 0.44862683 0.41597178 0.38750367 0.52665811 0.31556984 0.47609745 0.56218396 0.36287795 0.49031646 0.61714847 0.48974938 0.56478933 0.31723039 0.45561082 0.58139683 0.40386195 0.64146739 0.64139584 0.55629381 0.68348328 0.62484928 0.47339979 0.61229825 0.62456996 0.30600933 0.55707221 0.57998104 0.57738845 0.54147439 0.53645452 0.47732893 0.53667612 0.62618467 0.48322374 0.59272280 0.82674962 0.45394122 0.59570542 0.78195961 0.55622477 0.56123947 0.75243852 0.46849892 0.64484240 0.75243687 0.28951456 0.68902273 0.80369792 0.50000319 0.64571338 0.41744651 0.33536401 0.67397474 0.40178286 0.48743557 0.52757587 0.28937932 0.39521698 0.56123322 0.36445587 0.28273207 0.52703328 0.41639055 0.56572059 0.54703872 0.29746947 0.56892237 0.60563354 0.43401844 0.65925456 0.62641239 0.35729978 0.65746563 0.62874275 0.26962846 0.27961616 0.61357428 0.22010437 0.36460487 position of ions in cartesian coordinates (Angst): 6.49959960 10.53164600 4.92251190 8.06503410 7.92125400 4.20793275 4.15708200 9.10591560 3.44542725 19.46163360 12.81612920 7.26179235 16.67879370 11.65278220 7.55912415 17.80734990 15.52222980 7.24800120 8.11434900 9.78806000 4.29918315 5.10120240 10.69970000 3.71332725 10.84304130 10.78325120 5.43592875 13.39913850 9.44410640 5.27374830 11.28020130 8.42214640 7.31727585 18.26364930 11.54425020 6.62555250 19.26313890 14.53337900 6.57352455 19.04829720 8.44743240 6.49598355 17.08332060 6.43316800 5.43643770 16.93126110 7.34246800 8.37341445 8.48928510 10.41623940 2.81408670 9.28789140 10.22878200 5.36975430 5.83729980 11.23683140 2.30943600 4.03698660 11.90825140 4.13598960 17.96538480 11.70956580 5.01552165 18.80729730 10.01648100 6.90325425 19.13954250 14.29847720 4.92061350 20.67290220 15.40104120 6.80601975 11.83818900 9.48098580 6.03771945 10.41046050 9.18230220 8.60653500 13.75234260 11.16359360 5.12199300 17.66517750 7.41118040 6.74877885 18.00671340 7.72384200 9.65898030 18.11654730 5.17387600 4.85948805 6.15766080 9.96186160 5.80398480 6.74584230 11.54764180 5.28144150 7.73599470 10.85479900 2.36638155 7.90691850 7.45851260 5.19271785 9.01538790 7.53895860 3.80579865 7.26132570 7.58753440 3.53478435 3.36032880 9.23482980 2.69766675 3.68854410 8.75943320 4.38002325 4.81985400 8.30122940 3.09432360 5.27508720 11.68541520 1.65659760 3.18484170 11.65185680 4.52488620 11.32994640 11.17561620 4.09335690 10.83879690 11.95173400 6.36809040 14.25768450 8.58024560 6.15491175 13.51526340 8.92138400 3.88677855 10.33225650 7.41969600 6.72940245 12.47915340 7.75007340 7.89987165 9.46709520 9.52194900 8.43275940 10.88633850 9.80632920 9.25722705 14.69248140 11.29578660 4.75845585 13.66832460 11.62793660 6.05792925 19.24402170 12.82791680 8.34440715 20.50449840 12.49698560 7.10099685 18.36894750 12.49139920 4.59013995 16.71216630 11.59962080 8.66082675 16.24423170 10.72909040 7.15993395 16.10028360 12.52369340 7.24835610 17.78168400 16.53499240 6.80911830 17.87116260 15.63919220 8.34337155 16.83718410 15.04877040 7.02748380 19.34527200 15.04873740 4.34271840 20.67068190 16.07395840 7.50004785 19.37140140 8.34893020 5.03046015 20.21924220 8.03565720 7.31153355 15.82727610 5.78758640 5.92825470 16.83699660 7.28911740 4.24098105 15.81099840 8.32781100 8.48580885 16.41116160 5.94938940 8.53383555 18.16900620 8.68036880 9.88881840 18.79237170 7.14599560 9.86198445 18.86228250 5.39256920 4.19424240 18.40722840 4.40208740 5.46907305 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2397 Maximum index for augmentation-charges 1429 (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) : 0.1448410E+04 (-0.4423339E+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 = 14806.43475484 -Hartree energ DENC = -20322.68934860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09651663 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03617771 eigenvalues EBANDS = -1105.31836716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.40968562 eV energy without entropy = 1448.37350791 energy(sigma->0) = 1448.39762638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218023E+04 (-0.1141640E+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 = 14806.43475484 -Hartree energ DENC = -20322.68934860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09651663 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05940933 eigenvalues EBANDS = -2323.36508929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.38619511 eV energy without entropy = 230.32678577 energy(sigma->0) = 230.36639199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5982275E+03 (-0.5949290E+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 = 14806.43475484 -Hartree energ DENC = -20322.68934860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09651663 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02128282 eigenvalues EBANDS = -2921.55442087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.84126299 eV energy without entropy = -367.86254581 energy(sigma->0) = -367.84835726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6526019E+02 (-0.6503036E+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 = 14806.43475484 -Hartree energ DENC = -20322.68934860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09651663 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03214759 eigenvalues EBANDS = -2986.82548004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10145739 eV energy without entropy = -433.13360498 energy(sigma->0) = -433.11217325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1430491E+01 (-0.1427441E+01) number of electron 184.0000053 magnetization augmentation part 8.2869752 magnetization Broyden mixing: rms(total) = 0.42686E+01 rms(broyden)= 0.42662E+01 rms(prec ) = 0.44288E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -20322.68934860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09651663 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03277969 eigenvalues EBANDS = -2988.25660314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.53194839 eV energy without entropy = -434.56472808 energy(sigma->0) = -434.54287496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593127E+02 (-0.1501801E+02) number of electron 184.0000046 magnetization augmentation part 6.3772045 magnetization Broyden mixing: rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01 rms(prec ) = 0.21216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -20751.40001998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39510771 PAW double counting = 10133.15631165 -9987.67296603 entropy T*S EENTRO = 0.02572455 eigenvalues EBANDS = -2533.78129209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60067375 eV energy without entropy = -388.62639830 energy(sigma->0) = -388.60924860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461654E+01 (-0.1262630E+01) number of electron 184.0000047 magnetization augmentation part 6.0930534 magnetization Broyden mixing: rms(total) = 0.10428E+01 rms(broyden)= 0.10426E+01 rms(prec ) = 0.10681E+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 = 14806.43475484 -Hartree energ DENC = -20892.82095911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.51551292 PAW double counting = 15025.27959239 -14880.50076398 entropy T*S EENTRO = 0.03145413 eigenvalues EBANDS = -2396.32031697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.13902019 eV energy without entropy = -385.17047432 energy(sigma->0) = -385.14950490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1436063E+01 (-0.2692204E+00) number of electron 184.0000047 magnetization augmentation part 6.1847857 magnetization Broyden mixing: rms(total) = 0.42933E+00 rms(broyden)= 0.42928E+00 rms(prec ) = 0.44804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 2.2684 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -20966.95268667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53141085 PAW double counting = 17267.88080014 -17123.32065648 entropy T*S EENTRO = 0.01205094 eigenvalues EBANDS = -2324.53033645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70295723 eV energy without entropy = -383.71500817 energy(sigma->0) = -383.70697421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5747592E+00 (-0.6259690E-01) number of electron 184.0000047 magnetization augmentation part 6.1588758 magnetization Broyden mixing: rms(total) = 0.98525E-01 rms(broyden)= 0.98459E-01 rms(prec ) = 0.11990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.2793 1.0329 1.0329 1.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21049.97588143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65727266 PAW double counting = 18943.72769783 -18799.46490156 entropy T*S EENTRO = 0.02501425 eigenvalues EBANDS = -2244.77386019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12819801 eV energy without entropy = -383.15321226 energy(sigma->0) = -383.13653609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6526088E-01 (-0.2255956E-01) number of electron 184.0000047 magnetization augmentation part 6.1465806 magnetization Broyden mixing: rms(total) = 0.95980E-01 rms(broyden)= 0.95837E-01 rms(prec ) = 0.11139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 2.2959 1.1961 0.8801 0.8801 0.8195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21073.87868532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26260805 PAW double counting = 19016.65687520 -18872.35259507 entropy T*S EENTRO = 0.03704178 eigenvalues EBANDS = -2221.46464222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06293713 eV energy without entropy = -383.09997892 energy(sigma->0) = -383.07528439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9590659E-02 (-0.2408681E-01) number of electron 184.0000047 magnetization augmentation part 6.1447078 magnetization Broyden mixing: rms(total) = 0.71496E-01 rms(broyden)= 0.71310E-01 rms(prec ) = 0.89137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 2.1846 1.6366 1.1083 1.1083 0.8106 0.4631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21079.64923422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.37140713 PAW double counting = 19028.97518467 -18884.65136326 entropy T*S EENTRO = 0.03349061 eigenvalues EBANDS = -2215.80929183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05334647 eV energy without entropy = -383.08683708 energy(sigma->0) = -383.06451001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3586383E-01 (-0.4708321E-02) number of electron 184.0000047 magnetization augmentation part 6.1465398 magnetization Broyden mixing: rms(total) = 0.35820E-01 rms(broyden)= 0.35740E-01 rms(prec ) = 0.51645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.4437 2.4437 1.0835 1.0835 0.9101 0.9101 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21097.43786556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64091071 PAW double counting = 19014.72744567 -18870.33894346 entropy T*S EENTRO = 0.04388096 eigenvalues EBANDS = -2198.32937141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01748264 eV energy without entropy = -383.06136360 energy(sigma->0) = -383.03210963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1469841E-01 (-0.3162832E-02) number of electron 184.0000047 magnetization augmentation part 6.1450994 magnetization Broyden mixing: rms(total) = 0.53401E-01 rms(broyden)= 0.53320E-01 rms(prec ) = 0.62356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2198 2.5136 2.5136 1.0776 1.0776 0.9000 0.9000 0.3879 0.3879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21120.95148422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03541948 PAW double counting = 19009.24935327 -18864.81111114 entropy T*S EENTRO = 0.04884454 eigenvalues EBANDS = -2175.25026660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00278423 eV energy without entropy = -383.05162878 energy(sigma->0) = -383.01906575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3178796E-02 (-0.1103205E-02) number of electron 184.0000047 magnetization augmentation part 6.1425211 magnetization Broyden mixing: rms(total) = 0.32972E-01 rms(broyden)= 0.32942E-01 rms(prec ) = 0.41726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 2.6376 2.6376 1.0503 1.0503 1.0108 1.0108 0.5709 0.5709 0.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21124.73744411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08702213 PAW double counting = 19005.76421305 -18861.32116065 entropy T*S EENTRO = 0.04789032 eigenvalues EBANDS = -2171.51658662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99960544 eV energy without entropy = -383.04749575 energy(sigma->0) = -383.01556888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3197639E-02 (-0.1316290E-02) number of electron 184.0000047 magnetization augmentation part 6.1405719 magnetization Broyden mixing: rms(total) = 0.18717E-01 rms(broyden)= 0.18587E-01 rms(prec ) = 0.25965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2616 3.1128 2.5641 1.1769 1.1769 1.0870 1.0870 0.9664 0.5291 0.5291 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21134.37000089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19858629 PAW double counting = 18993.51058810 -18849.05652574 entropy T*S EENTRO = 0.04629511 eigenvalues EBANDS = -2162.00820637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00280308 eV energy without entropy = -383.04909818 energy(sigma->0) = -383.01823478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7724688E-02 (-0.4956680E-03) number of electron 184.0000047 magnetization augmentation part 6.1397104 magnetization Broyden mixing: rms(total) = 0.11385E-01 rms(broyden)= 0.11379E-01 rms(prec ) = 0.16786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 3.5648 2.5224 1.4474 1.4474 0.9477 0.9477 0.9663 0.9663 0.5506 0.5506 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21143.89246573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28602121 PAW double counting = 18974.76472732 -18830.30268053 entropy T*S EENTRO = 0.04713459 eigenvalues EBANDS = -2152.58972506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01052776 eV energy without entropy = -383.05766236 energy(sigma->0) = -383.02623929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1060913E-01 (-0.5420100E-03) number of electron 184.0000047 magnetization augmentation part 6.1387061 magnetization Broyden mixing: rms(total) = 0.18730E-01 rms(broyden)= 0.18704E-01 rms(prec ) = 0.21915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 4.2231 2.4118 2.1270 1.1335 1.1335 1.0984 1.0984 0.9166 0.9166 0.5173 0.5173 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21151.92640134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34125952 PAW double counting = 18963.25676690 -18818.79231930 entropy T*S EENTRO = 0.04746731 eigenvalues EBANDS = -2144.62437042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02113689 eV energy without entropy = -383.06860420 energy(sigma->0) = -383.03695933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8325183E-02 (-0.4453986E-03) number of electron 184.0000047 magnetization augmentation part 6.1391085 magnetization Broyden mixing: rms(total) = 0.62446E-02 rms(broyden)= 0.62004E-02 rms(prec ) = 0.82664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 4.8109 2.3889 2.3889 1.2207 1.2207 1.0712 1.0712 0.8810 0.8478 0.8478 0.5185 0.5185 0.3855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21157.76718749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37451315 PAW double counting = 18960.35445192 -18815.88881488 entropy T*S EENTRO = 0.04956392 eigenvalues EBANDS = -2138.82844914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02946208 eV energy without entropy = -383.07902600 energy(sigma->0) = -383.04598338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5977846E-02 (-0.1008887E-03) number of electron 184.0000047 magnetization augmentation part 6.1391601 magnetization Broyden mixing: rms(total) = 0.68761E-02 rms(broyden)= 0.68662E-02 rms(prec ) = 0.83251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 4.8552 2.3746 2.3746 1.2339 1.2339 1.0607 1.0607 0.8263 0.8263 0.7955 0.7955 0.5179 0.5179 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21160.19006896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37947414 PAW double counting = 18960.23844039 -18815.77159153 entropy T*S EENTRO = 0.05103748 eigenvalues EBANDS = -2136.41919188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03543992 eV energy without entropy = -383.08647741 energy(sigma->0) = -383.05245242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1723420E-02 (-0.2192440E-04) number of electron 184.0000047 magnetization augmentation part 6.1391280 magnetization Broyden mixing: rms(total) = 0.73819E-02 rms(broyden)= 0.73779E-02 rms(prec ) = 0.88065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 4.8537 2.3807 2.3807 1.2188 1.2188 1.0601 1.0601 0.7793 0.7793 0.7967 0.7967 0.5166 0.5166 0.3849 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21160.49648883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37833330 PAW double counting = 18961.43149611 -18816.96432204 entropy T*S EENTRO = 0.05172084 eigenvalues EBANDS = -2136.11436316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03716334 eV energy without entropy = -383.08888419 energy(sigma->0) = -383.05440362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3370089E-03 (-0.3691057E-05) number of electron 184.0000047 magnetization augmentation part 6.1390892 magnetization Broyden mixing: rms(total) = 0.74494E-02 rms(broyden)= 0.74488E-02 rms(prec ) = 0.88814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2097 4.8574 2.3799 2.3799 1.2122 1.2122 1.0626 1.0626 0.7727 0.7727 0.7881 0.7881 0.5192 0.5192 0.3851 0.3215 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21160.53199468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37812740 PAW double counting = 18962.15265997 -18817.68568952 entropy T*S EENTRO = 0.05189881 eigenvalues EBANDS = -2136.07896276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03750035 eV energy without entropy = -383.08939916 energy(sigma->0) = -383.05479995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) : 0.4125450E-05 (-0.3933465E-06) number of electron 184.0000047 magnetization augmentation part 6.1390892 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14806.43475484 -Hartree energ DENC = -21160.53186852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37814785 PAW double counting = 18962.22214176 -18817.75518509 entropy T*S EENTRO = 0.05187826 eigenvalues EBANDS = -2136.07907092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03749623 eV energy without entropy = -383.08937449 energy(sigma->0) = -383.05478898 -------------------------------------------------------------------------------------------------------- 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 -57.5120 2 -57.3769 3 -57.9403 4 -57.6816 5 -57.5237 6 -58.0925 7 -92.9924 8 -93.4585 9 -92.9839 10 -92.8074 11 -92.8232 12 -93.1496 13 -93.6440 14 -93.2061 15 -92.8278 16 -92.9352 17 -79.3106 18 -79.6221 19 -80.4035 20 -80.2084 21 -79.6919 22 -79.8741 23 -80.5350 24 -80.2679 25 -71.9921 26 -72.2910 27 -72.1477 28 -72.0243 29 -72.2892 30 -72.3880 31 -41.6489 32 -41.5490 33 -43.3690 34 -41.1780 35 -41.1353 36 -41.2396 37 -41.7471 38 -41.7826 39 -41.7102 40 -44.7156 41 -44.6356 42 -39.6540 43 -39.7912 44 -39.7204 45 -39.8788 46 -39.6511 47 -39.8417 48 -42.9576 49 -42.9618 50 -42.8100 51 -42.5935 52 -41.8532 53 -41.7372 54 -43.7609 55 -41.4369 56 -41.4747 57 -41.5246 58 -41.8353 59 -41.8620 60 -41.8029 61 -44.8704 62 -44.7448 63 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---------------------------------------- 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 4790.29185 4329.55572 5686.57467 624.52181 -483.15467 1228.77139 Hartree 6772.91569 6448.61753 7943.29596 560.48889 -416.63445 1204.71588 E(xc) -723.86403 -724.26412 -724.16597 0.13232 -0.30790 -0.20242 Local -13548.97804-12767.38703-15603.20016 -1185.01611 880.50636 -2438.70358 n-local -66.09745 -61.86652 -62.64437 -1.15660 0.86437 -1.44176 augment 10.84349 10.17244 9.90542 -0.18676 1.36378 0.00018 Kinetic 2746.07395 2742.20660 2724.68197 2.26389 17.19010 8.76092 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.0518006 -10.2026213 -12.7897387 1.0474448 -0.1724030 1.9006139 in kB -1.0773397 -1.8162676 -2.2768255 0.1864658 -0.0306911 0.3383467 external PRESSURE = -1.7234776 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.103E+03 -.310E+02 -.106E+03 -.101E+03 0.296E+02 0.103E+03 -.107E+01 0.134E+01 0.332E+01 0.315E-02 0.934E-04 0.322E-02 0.608E+02 0.184E+03 0.264E+02 -.604E+02 -.181E+03 -.260E+02 -.352E+00 -.301E+01 -.331E+00 0.441E-02 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-.116E+01 -.735E+01 -.184E+01 0.572E-02 0.410E-01 0.840E-02 -.777E+02 0.593E+02 -.462E+02 0.844E+02 -.643E+02 0.480E+02 -.600E+01 0.451E+01 -.164E+01 0.339E-01 -.262E-01 0.545E-02 -.707E+02 0.123E+02 0.646E+02 0.757E+02 -.108E+02 -.692E+02 -.508E+01 -.148E+01 0.468E+01 -.241E-01 -.107E-01 0.167E-01 -.355E+02 0.836E+02 -.314E+02 0.373E+02 -.887E+02 0.354E+02 -.192E+01 0.532E+01 -.411E+01 -.921E-02 0.179E-01 -.255E-01 ----------------------------------------------------------------------------------------------- 0.338E+02 -.506E+02 -.345E+02 -.711E-14 0.711E-13 0.327E-12 -.337E+02 0.505E+02 0.354E+02 -.142E+00 0.602E-01 -.850E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49960 10.53165 4.92251 0.018385 -0.013705 0.021719 8.06503 7.92125 4.20793 0.002893 0.051071 0.001866 4.15708 9.10592 3.44543 -0.015814 -0.004814 -0.011356 19.46163 12.81613 7.26179 -0.054811 0.041948 -0.009531 16.67879 11.65278 7.55912 0.016973 -0.184554 0.005538 17.80735 15.52223 7.24800 0.050862 -0.028245 -0.009294 8.11435 9.78806 4.29918 -0.068627 -0.030628 -0.069458 5.10120 10.69970 3.71333 0.029290 -0.028976 0.048763 10.84304 10.78325 5.43593 -0.371098 -0.077939 -0.103313 13.39914 9.44411 5.27375 0.104370 0.435675 0.395288 11.28020 8.42215 7.31728 -0.190012 -0.157301 -0.032181 18.26365 11.54425 6.62555 0.231239 -0.019495 0.261047 19.26314 14.53338 6.57352 0.197331 0.152358 0.093902 19.04830 8.44743 6.49598 -0.043857 -0.127342 -0.300181 17.08332 6.43317 5.43644 -0.279897 -0.121475 -0.262769 16.93126 7.34247 8.37341 0.043058 -0.055759 -0.311290 8.48929 10.41624 2.81409 -0.008401 -0.006528 0.045550 9.28789 10.22878 5.36975 0.025743 0.069632 0.096147 5.83730 11.23683 2.30944 -0.058515 0.038949 -0.091747 4.03699 11.90825 4.13599 -0.177097 0.035010 0.049463 17.96538 11.70957 5.01552 -0.078610 -0.072799 -0.258253 18.80730 10.01648 6.90325 0.086734 -0.005141 0.067946 19.13954 14.29848 4.92061 -0.001811 -0.041527 0.020797 20.67290 15.40104 6.80602 -0.120562 -0.030409 -0.134970 11.83819 9.48099 6.03772 0.005187 -0.032647 -0.129704 10.41046 9.18230 8.60653 0.107468 0.060305 -0.061500 13.75234 11.16359 5.12199 0.059396 -0.456885 1.160508 17.66518 7.41118 6.74878 0.158550 0.395191 0.702320 18.00671 7.72384 9.65898 -0.949863 -0.339689 -0.492178 18.11655 5.17388 4.85949 0.357454 -0.260329 0.040546 6.15766 9.96186 5.80398 -0.006000 0.010460 -0.006676 6.74584 11.54764 5.28144 -0.018089 -0.019257 -0.011653 7.73599 10.85480 2.36638 -0.005997 -0.015280 0.000032 7.90692 7.45851 5.19272 -0.006816 0.001285 0.022857 9.01539 7.53896 3.80580 0.002322 0.001707 -0.005675 7.26133 7.58753 3.53478 -0.009896 -0.032731 -0.014207 3.36033 9.23483 2.69767 -0.014790 -0.010106 -0.021923 3.68854 8.75943 4.38002 -0.002750 -0.001101 0.006642 4.81985 8.30123 3.09432 0.011286 0.004310 -0.009494 5.27509 11.68542 1.65660 0.034955 -0.019130 0.025715 3.18484 11.65186 4.52489 0.098029 0.022556 -0.046004 11.32995 11.17562 4.09336 -0.159246 0.006751 -0.083633 10.83880 11.95173 6.36809 0.032227 -0.030595 -0.002535 14.25768 8.58025 6.15491 0.072358 0.077362 -0.079526 13.51526 8.92138 3.88678 -0.168156 -0.127168 -0.116825 10.33226 7.41970 6.72940 0.077629 0.059092 0.109410 12.47915 7.75007 7.89987 -0.023286 0.048824 -0.034216 9.46710 9.52195 8.43276 -0.039657 -0.025608 -0.027567 10.88634 9.80633 9.25723 0.021239 -0.063257 -0.043808 14.69248 11.29579 4.75846 0.300817 0.490411 -0.149051 13.66832 11.62794 6.05793 0.346277 -0.277273 -0.882652 19.24402 12.82792 8.34441 0.285964 0.089196 0.030697 20.50450 12.49699 7.10100 0.001715 0.075404 0.067569 18.36895 12.49140 4.59014 -0.004921 0.096959 0.044840 16.71217 11.59962 8.66083 0.122903 -0.053033 -0.243618 16.24423 10.72909 7.15993 -0.774716 -0.060496 0.211250 16.10028 12.52369 7.24836 -0.308194 0.094208 -0.039650 17.78168 16.53499 6.80912 0.036308 -0.090583 0.008259 17.87116 15.63919 8.34337 0.017679 -0.022453 -0.055527 16.83718 15.04877 7.02748 0.079403 -0.029786 -0.013077 19.34527 15.04874 4.34272 0.008352 0.053905 -0.030395 20.67068 16.07396 7.50005 0.013495 0.113776 0.079030 19.37140 8.34893 5.03046 0.013166 -0.027655 0.132933 20.21924 8.03566 7.31153 0.054351 -0.129969 0.039731 15.82728 5.78759 5.92825 0.056597 0.036735 -0.015208 16.83700 7.28912 4.24098 -0.009479 -0.003200 0.003501 15.81100 8.32781 8.48581 0.073620 -0.034297 -0.026402 16.41116 5.94939 8.53384 0.056311 0.065233 0.021384 18.16901 8.68037 9.88882 0.202308 0.794048 0.248604 18.79237 7.14600 9.86198 0.746723 -0.463091 0.217109 18.86228 5.39257 4.19424 -0.167704 -0.016115 0.114443 18.40723 4.40209 5.46907 -0.122294 0.226006 -0.158359 ----------------------------------------------------------------------------------- total drift: -0.019329 -0.002903 0.035499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0374962265 eV energy without entropy= -383.0893744911 energy(sigma->0) = -383.05478898 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.672 1.500 0.013 2.186 5 0.673 1.520 0.017 2.211 6 0.671 1.498 0.017 2.185 7 0.667 0.962 0.335 1.964 8 0.673 0.962 0.321 1.956 9 0.680 0.964 0.268 1.912 10 0.684 0.980 0.229 1.893 11 0.678 0.977 0.233 1.888 12 0.669 0.981 0.351 2.001 13 0.671 0.954 0.315 1.940 14 0.673 0.963 0.274 1.909 15 0.679 0.985 0.241 1.905 16 0.679 0.972 0.230 1.880 17 1.244 2.949 0.010 4.203 18 1.237 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.242 2.956 0.010 4.209 22 1.234 2.982 0.004 4.220 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.011 4.200 25 0.974 2.201 0.006 3.180 26 0.965 2.229 0.014 3.208 27 0.981 2.187 0.015 3.183 28 0.975 2.187 0.006 3.168 29 0.961 2.268 0.015 3.244 30 0.965 2.221 0.014 3.200 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 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 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 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 0.162 0.004 0.000 0.166 51 0.155 0.004 0.000 0.158 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.160 0.002 0.000 0.163 56 0.162 0.002 0.000 0.164 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.166 0.004 0.000 0.171 70 0.167 0.004 0.000 0.171 71 0.159 0.004 0.000 0.164 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.13 55.78 3.04 91.94 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 593.364 User time (sec): 537.062 System time (sec): 56.302 Elapsed time (sec): 595.523 Maximum memory used (kb): 1284112. Average memory used (kb): N/A Minor page faults: 292179 Major page faults: 0 Voluntary context switches: 10246