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 02:39:04 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 0.366 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.361 0.454 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.457 0.495 0.393- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 55 1.10 56 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.583 0.565 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.288 0.538 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.629 0.326- 41 0.97 8 1.66 21 0.534 0.604 0.383- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.464 0.591- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.615 0.395- 1 1.10 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.505 0.391- 3 1.10 38 0.448 0.471 0.330- 3 1.10 39 0.451 0.460 0.448- 3 1.10 40 0.471 0.625 0.513- 19 0.97 41 0.471 0.628 0.311- 20 0.97 42 0.235 0.586 0.638- 9 1.49 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.659 0.609 0.369- 4 1.10 53 0.624 0.627 0.277- 4 1.11 54 0.537 0.653 0.379- 21 0.99 55 0.625 0.505 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.701 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.437 0.219- 14 1.49 64 0.606 0.455 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 0.194- 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) 0.365523940 0.566000360 0.412792670 0.361350360 0.454285650 0.557852810 0.457360460 0.495164180 0.393487510 0.625760650 0.626689770 0.350371330 0.593089640 0.532152610 0.502908480 0.637552250 0.732049410 0.504319120 0.342431010 0.539492830 0.523173580 0.427090000 0.576300290 0.408248200 0.237120740 0.542368000 0.557290690 0.195056610 0.455875700 0.698946930 0.218024280 0.396470460 0.516411240 0.582766330 0.564507280 0.387976730 0.619637090 0.715058890 0.387087670 0.576248560 0.439294090 0.247952450 0.545129670 0.304901100 0.314482630 0.643339980 0.335846320 0.316233780 0.355676140 0.596135470 0.599209590 0.287564940 0.538025080 0.515935550 0.440154900 0.611818780 0.506806520 0.439537490 0.628584330 0.325576130 0.533640860 0.603613800 0.382749250 0.582646970 0.499969640 0.320682080 0.564732180 0.730130270 0.375711730 0.647041990 0.764562300 0.317074950 0.217518020 0.464179630 0.591487180 0.211921590 0.417642480 0.405945780 0.144575360 0.494820740 0.719317320 0.588760660 0.361240310 0.291045610 0.684369740 0.382007940 0.265078250 0.521312720 0.261805400 0.227260470 0.355866690 0.530308930 0.360211900 0.350274020 0.614502900 0.395439970 0.385549250 0.614570190 0.589446550 0.352710310 0.415664560 0.508542880 0.345654970 0.440396910 0.621514870 0.397667190 0.453013700 0.567836220 0.493312470 0.504572670 0.390630160 0.448001090 0.470876650 0.330443630 0.451115890 0.459794840 0.448104230 0.471150870 0.625009860 0.513368510 0.471223540 0.627618420 0.311395700 0.235416330 0.586491920 0.637564640 0.208196830 0.570417640 0.485719150 0.188356290 0.382798110 0.713259560 0.226569530 0.485083000 0.765028860 0.261281880 0.359854050 0.522253830 0.180387140 0.351923050 0.543089560 0.238937140 0.432403580 0.370018200 0.183940040 0.441152820 0.383936580 0.143813980 0.544474110 0.734133430 0.116563860 0.481090580 0.685660340 0.659208710 0.608537460 0.368897520 0.624413890 0.627360780 0.276729610 0.537441640 0.652610300 0.378651410 0.625119430 0.505389480 0.506189310 0.566767690 0.496820130 0.522838600 0.593840690 0.572715080 0.552471540 0.632277950 0.784826940 0.522427140 0.673135520 0.720620650 0.513645230 0.618547820 0.701491760 0.552038250 0.553959460 0.775794310 0.372553530 0.665041130 0.800141970 0.342126460 0.528612320 0.437232490 0.219103060 0.605524450 0.455289600 0.170421680 0.565085620 0.254111280 0.375616730 0.508324450 0.342871640 0.357726180 0.652641320 0.341926610 0.413751550 0.647213260 0.264413830 0.288064630 0.697755480 0.422744980 0.295321750 0.687393210 0.384935090 0.197637720 0.498997010 0.284853260 0.186632760 0.538696870 0.226237020 0.193691920 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) 0.36552394 0.56600036 0.41279267 0.36135036 0.45428565 0.55785281 0.45736046 0.49516418 0.39348751 0.62576065 0.62668977 0.35037133 0.59308964 0.53215261 0.50290848 0.63755225 0.73204941 0.50431912 0.34243101 0.53949283 0.52317358 0.42709000 0.57630029 0.40824820 0.23712074 0.54236800 0.55729069 0.19505661 0.45587570 0.69894693 0.21802428 0.39647046 0.51641124 0.58276633 0.56450728 0.38797673 0.61963709 0.71505889 0.38708767 0.57624856 0.43929409 0.24795245 0.54512967 0.30490110 0.31448263 0.64333998 0.33584632 0.31623378 0.35567614 0.59613547 0.59920959 0.28756494 0.53802508 0.51593555 0.44015490 0.61181878 0.50680652 0.43953749 0.62858433 0.32557613 0.53364086 0.60361380 0.38274925 0.58264697 0.49996964 0.32068208 0.56473218 0.73013027 0.37571173 0.64704199 0.76456230 0.31707495 0.21751802 0.46417963 0.59148718 0.21192159 0.41764248 0.40594578 0.14457536 0.49482074 0.71931732 0.58876066 0.36124031 0.29104561 0.68436974 0.38200794 0.26507825 0.52131272 0.26180540 0.22726047 0.35586669 0.53030893 0.36021190 0.35027402 0.61450290 0.39543997 0.38554925 0.61457019 0.58944655 0.35271031 0.41566456 0.50854288 0.34565497 0.44039691 0.62151487 0.39766719 0.45301370 0.56783622 0.49331247 0.50457267 0.39063016 0.44800109 0.47087665 0.33044363 0.45111589 0.45979484 0.44810423 0.47115087 0.62500986 0.51336851 0.47122354 0.62761842 0.31139570 0.23541633 0.58649192 0.63756464 0.20819683 0.57041764 0.48571915 0.18835629 0.38279811 0.71325956 0.22656953 0.48508300 0.76502886 0.26128188 0.35985405 0.52225383 0.18038714 0.35192305 0.54308956 0.23893714 0.43240358 0.37001820 0.18394004 0.44115282 0.38393658 0.14381398 0.54447411 0.73413343 0.11656386 0.48109058 0.68566034 0.65920871 0.60853746 0.36889752 0.62441389 0.62736078 0.27672961 0.53744164 0.65261030 0.37865141 0.62511943 0.50538948 0.50618931 0.56676769 0.49682013 0.52283860 0.59384069 0.57271508 0.55247154 0.63227795 0.78482694 0.52242714 0.67313552 0.72062065 0.51364523 0.61854782 0.70149176 0.55203825 0.55395946 0.77579431 0.37255353 0.66504113 0.80014197 0.34212646 0.52861232 0.43723249 0.21910306 0.60552445 0.45528960 0.17042168 0.56508562 0.25411128 0.37561673 0.50832445 0.34287164 0.35772618 0.65264132 0.34192661 0.41375155 0.64721326 0.26441383 0.28806463 0.69775548 0.42274498 0.29532175 0.68739321 0.38493509 0.19763772 0.49899701 0.28485326 0.18663276 0.53869687 0.22623702 0.19369192 position of ions in cartesian coordinates (Angst): 10.96571820 11.32000720 6.19189005 10.84051080 9.08571300 8.36779215 13.72081380 9.90328360 5.90231265 18.77281950 12.53379540 5.25556995 17.79268920 10.64305220 7.54362720 19.12656750 14.64098820 7.56478680 10.27293030 10.78985660 7.84760370 12.81270000 11.52600580 6.12372300 7.11362220 10.84736000 8.35936035 5.85169830 9.11751400 10.48420395 6.54072840 7.92940920 7.74616860 17.48298990 11.29014560 5.81965095 18.58911270 14.30117780 5.80631505 17.28745680 8.78588180 3.71928675 16.35389010 6.09802200 4.71723945 19.30019940 6.71692640 4.74350670 10.67028420 11.92270940 8.98814385 8.62694820 10.76050160 7.73903325 13.20464700 12.23637560 7.60209780 13.18612470 12.57168660 4.88364195 16.00922580 12.07227600 5.74123875 17.47940910 9.99939280 4.81023120 16.94196540 14.60260540 5.63567595 19.41125970 15.29124600 4.75612425 6.52554060 9.28359260 8.87230770 6.35764770 8.35284960 6.08918670 4.33726080 9.89641480 10.78975980 17.66281980 7.22480620 4.36568415 20.53109220 7.64015880 3.97617375 15.63938160 5.23610800 3.40890705 10.67600070 10.60617860 5.40317850 10.50822060 12.29005800 5.93159955 11.56647750 12.29140380 8.84169825 10.58130930 8.31329120 7.62814320 10.36964910 8.80793820 9.32272305 11.93001570 9.06027400 8.51754330 14.79937410 10.09145340 5.85945240 13.44003270 9.41753300 4.95665445 13.53347670 9.19589680 6.72156345 14.13452610 12.50019720 7.70052765 14.13670620 12.55236840 4.67093550 7.06248990 11.72983840 9.56346960 6.24590490 11.40835280 7.28578725 5.65068870 7.65596220 10.69889340 6.79708590 9.70166000 11.47543290 7.83845640 7.19708100 7.83380745 5.41161420 7.03846100 8.14634340 7.16811420 8.64807160 5.55027300 5.51820120 8.82305640 5.75904870 4.31441940 10.88948220 11.01200145 3.49691580 9.62181160 10.28490510 19.77626130 12.17074920 5.53346280 18.73241670 12.54721560 4.15094415 16.12324920 13.05220600 5.67977115 18.75358290 10.10778960 7.59283965 17.00303070 9.93640260 7.84257900 17.81522070 11.45430160 8.28707310 18.96833850 15.69653880 7.83640710 20.19406560 14.41241300 7.70467845 18.55643460 14.02983520 8.28057375 16.61878380 15.51588620 5.58830295 19.95123390 16.00283940 5.13189690 15.85836960 8.74464980 3.28654590 18.16573350 9.10579200 2.55632520 16.95256860 5.08222560 5.63425095 15.24973350 6.85743280 5.36589270 19.57923960 6.83853220 6.20627325 19.41639780 5.28827660 4.32096945 20.93266440 8.45489960 4.42982625 20.62179630 7.69870180 2.96456580 14.96991030 5.69706520 2.79949140 16.16090610 4.52474040 2.90537880 -------------------------------------------------------------------------------------------------------- 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 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2390 Maximum index for augmentation-charges 4258 (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) : 0.1512252E+04 (-0.4353978E+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 = 16140.26683475 -Hartree energ DENC = -21656.91329671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15274077 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04235760 eigenvalues EBANDS = -1041.14645543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.25213318 eV energy without entropy = 1512.20977558 energy(sigma->0) = 1512.23801398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258844E+04 (-0.1181759E+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 = 16140.26683475 -Hartree energ DENC = -21656.91329671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15274077 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04434282 eigenvalues EBANDS = -2299.99238771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.40818610 eV energy without entropy = 253.36384329 energy(sigma->0) = 253.39340517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6079647E+03 (-0.6042081E+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 = 16140.26683475 -Hartree energ DENC = -21656.91329671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15274077 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02631151 eigenvalues EBANDS = -2907.93900780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.55646529 eV energy without entropy = -354.58277680 energy(sigma->0) = -354.56523579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7849508E+02 (-0.7816067E+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 = 16140.26683475 -Hartree energ DENC = -21656.91329671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15274077 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03388463 eigenvalues EBANDS = -2986.44165797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.05154233 eV energy without entropy = -433.08542696 energy(sigma->0) = -433.06283721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1866654E+01 (-0.1863140E+01) number of electron 184.0000034 magnetization augmentation part 8.2856988 magnetization Broyden mixing: rms(total) = 0.42586E+01 rms(broyden)= 0.42561E+01 rms(prec ) = 0.44180E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -21656.91329671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15274077 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03422940 eigenvalues EBANDS = -2988.30865696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91819656 eV energy without entropy = -434.95242596 energy(sigma->0) = -434.92960636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4579306E+02 (-0.1482372E+02) number of electron 184.0000031 magnetization augmentation part 6.4081562 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1540 1.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22081.85260254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.40160837 PAW double counting = 10128.02110781 -9982.52401401 entropy T*S EENTRO = 0.04257288 eigenvalues EBANDS = -2537.72235141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12513854 eV energy without entropy = -389.16771143 energy(sigma->0) = -389.13932950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3474209E+01 (-0.1254546E+01) number of electron 184.0000030 magnetization augmentation part 6.1105491 magnetization Broyden mixing: rms(total) = 0.10356E+01 rms(broyden)= 0.10353E+01 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 1.2918 1.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22222.80804425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62639547 PAW double counting = 15055.58979720 -14910.83787291 entropy T*S EENTRO = 0.04711353 eigenvalues EBANDS = -2400.77685925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.65092985 eV energy without entropy = -385.69804339 energy(sigma->0) = -385.66663437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1414301E+01 (-0.2173682E+00) number of electron 184.0000031 magnetization augmentation part 6.2095835 magnetization Broyden mixing: rms(total) = 0.42106E+00 rms(broyden)= 0.42101E+00 rms(prec ) = 0.43979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 2.3013 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22294.05863743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56602652 PAW double counting = 17264.72187242 -17120.18621739 entropy T*S EENTRO = 0.02933949 eigenvalues EBANDS = -2331.81755285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.23662888 eV energy without entropy = -384.26596837 energy(sigma->0) = -384.24640871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5603888E+00 (-0.7963262E-01) number of electron 184.0000030 magnetization augmentation part 6.1780423 magnetization Broyden mixing: rms(total) = 0.12365E+00 rms(broyden)= 0.12336E+00 rms(prec ) = 0.14312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.3155 1.0549 1.0549 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22378.35581454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85042278 PAW double counting = 18966.60098765 -18822.38432582 entropy T*S EENTRO = 0.03960560 eigenvalues EBANDS = -2250.93565614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67624011 eV energy without entropy = -383.71584571 energy(sigma->0) = -383.68944198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.4166535E-01 (-0.4810016E-01) number of electron 184.0000030 magnetization augmentation part 6.1680555 magnetization Broyden mixing: rms(total) = 0.83095E-01 rms(broyden)= 0.82810E-01 rms(prec ) = 0.99800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 2.2506 1.4532 1.0406 1.0406 0.5342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22393.29087723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23025403 PAW double counting = 19012.33984898 -18868.09078941 entropy T*S EENTRO = 0.03515071 eigenvalues EBANDS = -2236.36670218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63457476 eV energy without entropy = -383.66972547 energy(sigma->0) = -383.64629166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3444749E-01 (-0.2437019E-02) number of electron 184.0000030 magnetization augmentation part 6.1669261 magnetization Broyden mixing: rms(total) = 0.63384E-01 rms(broyden)= 0.63336E-01 rms(prec ) = 0.78486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 2.2534 1.4232 1.0500 1.0500 0.7511 0.7511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22408.41936950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48344903 PAW double counting = 19000.89479320 -18856.58172310 entropy T*S EENTRO = 0.03925555 eigenvalues EBANDS = -2221.52507280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60012727 eV energy without entropy = -383.63938283 energy(sigma->0) = -383.61321246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.1571824E-01 (-0.6915668E-02) number of electron 184.0000030 magnetization augmentation part 6.1655149 magnetization Broyden mixing: rms(total) = 0.46678E-01 rms(broyden)= 0.46614E-01 rms(prec ) = 0.60805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 2.2504 2.2504 1.1239 1.1239 0.8971 0.6224 0.5479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22419.11508470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68218622 PAW double counting = 19001.56886237 -18857.23180501 entropy T*S EENTRO = 0.04065768 eigenvalues EBANDS = -2211.03776595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58440904 eV energy without entropy = -383.62506672 energy(sigma->0) = -383.59796160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1439232E-01 (-0.5459646E-02) number of electron 184.0000030 magnetization augmentation part 6.1649018 magnetization Broyden mixing: rms(total) = 0.66783E-01 rms(broyden)= 0.66598E-01 rms(prec ) = 0.76102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 2.5588 2.5588 1.1281 1.1281 1.0052 0.6675 0.6675 0.4747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22439.04709976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00201427 PAW double counting = 18977.61852784 -18833.22497861 entropy T*S EENTRO = 0.04071941 eigenvalues EBANDS = -2191.46774022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57001672 eV energy without entropy = -383.61073613 energy(sigma->0) = -383.58358986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6481896E-02 (-0.1162596E-01) number of electron 184.0000030 magnetization augmentation part 6.1638836 magnetization Broyden mixing: rms(total) = 0.28886E-01 rms(broyden)= 0.28449E-01 rms(prec ) = 0.36632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 2.6576 2.6576 1.0710 1.0710 1.0161 1.0161 0.5997 0.5997 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22449.60071263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15631505 PAW double counting = 18971.58401435 -18827.16746122 entropy T*S EENTRO = 0.04180341 eigenvalues EBANDS = -2181.08603414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56353483 eV energy without entropy = -383.60533823 energy(sigma->0) = -383.57746930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4150064E-02 (-0.1173075E-02) number of electron 184.0000030 magnetization augmentation part 6.1618863 magnetization Broyden mixing: rms(total) = 0.13710E-01 rms(broyden)= 0.13684E-01 rms(prec ) = 0.21766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 3.3014 2.5264 1.1773 1.1773 1.0549 1.0549 0.9782 0.5863 0.5863 0.4768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22456.65440726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24829976 PAW double counting = 18963.80991426 -18819.38875990 entropy T*S EENTRO = 0.04167160 eigenvalues EBANDS = -2174.13294369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56768489 eV energy without entropy = -383.60935649 energy(sigma->0) = -383.58157542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8749708E-02 (-0.4380008E-03) number of electron 184.0000030 magnetization augmentation part 6.1607014 magnetization Broyden mixing: rms(total) = 0.10598E-01 rms(broyden)= 0.10593E-01 rms(prec ) = 0.15615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 3.9078 2.5148 2.2413 1.1830 1.0243 1.0243 0.9093 0.9093 0.5847 0.5847 0.4759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22467.89424908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36421376 PAW double counting = 18947.86270571 -18803.42984017 entropy T*S EENTRO = 0.04249594 eigenvalues EBANDS = -2163.03030111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57643460 eV energy without entropy = -383.61893053 energy(sigma->0) = -383.59059991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1398876E-01 (-0.1014804E-02) number of electron 184.0000030 magnetization augmentation part 6.1594416 magnetization Broyden mixing: rms(total) = 0.18130E-01 rms(broyden)= 0.18065E-01 rms(prec ) = 0.20637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 4.7127 2.4196 2.1940 1.4241 1.0919 1.0919 1.0639 0.5966 0.5966 0.8219 0.8219 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22476.88291810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42449674 PAW double counting = 18937.86006401 -18793.42848135 entropy T*S EENTRO = 0.04423714 eigenvalues EBANDS = -2154.11636214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59042335 eV energy without entropy = -383.63466049 energy(sigma->0) = -383.60516906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7949833E-02 (-0.7461535E-03) number of electron 184.0000030 magnetization augmentation part 6.1606021 magnetization Broyden mixing: rms(total) = 0.65886E-02 rms(broyden)= 0.64749E-02 rms(prec ) = 0.80687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 5.2360 2.4685 2.4685 1.1726 1.1726 1.1373 1.1373 0.5966 0.5966 0.9087 0.7590 0.7590 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22480.89600114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42639344 PAW double counting = 18932.15347174 -18787.71505203 entropy T*S EENTRO = 0.04661736 eigenvalues EBANDS = -2150.12234290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59837319 eV energy without entropy = -383.64499055 energy(sigma->0) = -383.61391231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4893689E-02 (-0.9134656E-04) number of electron 184.0000030 magnetization augmentation part 6.1604405 magnetization Broyden mixing: rms(total) = 0.72997E-02 rms(broyden)= 0.72848E-02 rms(prec ) = 0.84792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 5.2531 2.4819 2.4819 1.2369 1.2369 1.0562 1.0562 1.0053 0.5973 0.5973 0.7473 0.7473 0.4776 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22482.71621428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43154738 PAW double counting = 18934.04110996 -18789.60372141 entropy T*S EENTRO = 0.04816857 eigenvalues EBANDS = -2148.31269744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60326687 eV energy without entropy = -383.65143544 energy(sigma->0) = -383.61932306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2775859E-02 (-0.2947615E-04) number of electron 184.0000030 magnetization augmentation part 6.1603121 magnetization Broyden mixing: rms(total) = 0.70466E-02 rms(broyden)= 0.70427E-02 rms(prec ) = 0.82718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 5.2901 2.4884 2.4884 1.2319 1.2319 1.0440 1.0317 1.0317 0.6009 0.6009 0.7004 0.7004 0.4769 0.5937 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22483.27800787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42933841 PAW double counting = 18937.42200062 -18792.98464958 entropy T*S EENTRO = 0.04919787 eigenvalues EBANDS = -2147.75246253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60604273 eV energy without entropy = -383.65524061 energy(sigma->0) = -383.62244202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1514476E-02 (-0.1547518E-04) number of electron 184.0000030 magnetization augmentation part 6.1603072 magnetization Broyden mixing: rms(total) = 0.55949E-02 rms(broyden)= 0.55882E-02 rms(prec ) = 0.69334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 5.2913 2.4930 2.4930 1.2332 1.2332 1.0722 1.0270 1.0270 0.7799 0.7799 0.5969 0.5969 0.4775 0.6294 0.6294 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22483.68779120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42832444 PAW double counting = 18938.76616638 -18794.32867113 entropy T*S EENTRO = 0.05036935 eigenvalues EBANDS = -2147.34449541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60755721 eV energy without entropy = -383.65792656 energy(sigma->0) = -383.62434699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1013434E-03 (-0.5408631E-05) number of electron 184.0000030 magnetization augmentation part 6.1601820 magnetization Broyden mixing: rms(total) = 0.55699E-02 rms(broyden)= 0.55694E-02 rms(prec ) = 0.68995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2264 5.2880 2.4892 2.4892 1.2204 1.2204 1.0780 1.0230 1.0230 0.7784 0.7784 0.5971 0.5971 0.4773 0.6091 0.6091 0.4614 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22483.66149058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42839806 PAW double counting = 18938.67940308 -18794.24192238 entropy T*S EENTRO = 0.05026713 eigenvalues EBANDS = -2147.37065152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60745587 eV energy without entropy = -383.65772299 energy(sigma->0) = -383.62421158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.4907273E-05 (-0.9779931E-07) number of electron 184.0000030 magnetization augmentation part 6.1601820 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16140.26683475 -Hartree energ DENC = -22483.66274429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42837953 PAW double 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-27.47104 -4.53664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6223219 -11.2166356 -11.4955938 1.2314882 -0.0601561 -0.0637150 in kB -1.7129629 -1.9967821 -2.0464422 0.2192292 -0.0107090 -0.0113425 external PRESSURE = -1.9187291 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 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----------------------------------------------------------------------------------- 10.96572 11.32001 6.19189 0.023673 0.014819 -0.020036 10.84051 9.08571 8.36779 -0.028556 0.007280 -0.012179 13.72081 9.90328 5.90231 0.000184 -0.009242 0.011162 18.77282 12.53380 5.25557 0.026202 0.001691 0.002048 17.79269 10.64305 7.54363 -0.007215 0.010085 -0.001029 19.12657 14.64099 7.56479 0.014166 0.000571 -0.000720 10.27293 10.78986 7.84760 0.110090 0.009644 0.025520 12.81270 11.52601 6.12372 -0.021037 0.006141 0.010353 7.11362 10.84736 8.35936 0.110014 0.017139 -0.043691 5.85170 9.11751 10.48420 0.016406 -0.023945 0.033049 6.54073 7.92941 7.74617 0.004474 -0.020758 -0.018693 17.48299 11.29015 5.81965 -0.003267 -0.013914 -0.022203 18.58911 14.30118 5.80632 0.024794 0.018380 -0.008330 17.28746 8.78588 3.71929 -0.003080 -0.005448 -0.016199 16.35389 6.09802 4.71724 -0.022874 -0.034539 -0.071052 19.30020 6.71693 4.74351 -0.034031 0.002998 0.013214 10.67028 11.92271 8.98814 0.029261 0.018664 0.008377 8.62695 10.76050 7.73903 -0.245202 -0.009401 0.046809 13.20465 12.23638 7.60210 -0.015130 -0.049609 0.030201 13.18612 12.57169 4.88364 -0.032279 -0.074000 -0.025688 16.00923 12.07228 5.74124 0.041394 -0.036894 0.013463 17.47941 9.99939 4.81023 -0.030902 0.086220 0.035434 16.94197 14.60261 5.63568 0.044620 0.016233 0.004097 19.41126 15.29125 4.75612 0.025353 0.036630 -0.005848 6.52554 9.28359 8.87231 -0.001619 0.004860 -0.004057 6.35765 8.35285 6.08919 0.002168 0.013847 0.007433 4.33726 9.89641 10.78976 0.005800 0.008022 -0.020833 17.66282 7.22481 4.36568 0.021526 0.017197 0.016646 20.53109 7.64016 3.97617 0.026184 0.018325 -0.068212 15.63938 5.23611 3.40891 0.018289 0.050856 0.133214 10.67600 10.60618 5.40318 -0.030146 -0.008859 -0.006734 10.50822 12.29006 5.93160 -0.028341 -0.001147 0.002006 11.56648 12.29140 8.84170 -0.037762 -0.024224 0.001407 10.58131 8.31329 7.62814 -0.003623 -0.010736 -0.002436 10.36965 8.80794 9.32272 -0.008330 -0.011349 0.013973 11.93002 9.06027 8.51754 0.007824 0.002008 0.007151 14.79937 10.09145 5.85945 -0.013260 -0.052352 0.005147 13.44003 9.41753 4.95665 -0.069939 -0.026098 -0.014418 13.53348 9.19590 6.72156 -0.075672 -0.022825 0.016359 14.13453 12.50020 7.70053 0.014351 -0.043269 -0.015088 14.13671 12.55237 4.67094 0.030629 -0.050174 -0.038026 7.06249 11.72984 9.56347 -0.004199 0.010780 0.011958 6.24590 11.40835 7.28579 -0.013812 0.002083 -0.006038 5.65069 7.65596 10.69889 0.005324 0.003170 -0.003966 6.79709 9.70166 11.47543 0.008601 0.003326 -0.008672 7.83846 7.19708 7.83381 -0.001106 0.004224 0.003972 5.41161 7.03846 8.14634 -0.001150 0.008813 -0.003771 7.16811 8.64807 5.55027 -0.005687 -0.002668 0.001076 5.51820 8.82306 5.75905 0.005124 0.001574 -0.001144 4.31442 10.88948 11.01200 0.002054 0.001722 0.002005 3.49692 9.62181 10.28491 0.001398 -0.002857 0.002269 19.77626 12.17075 5.53346 0.035308 0.028136 -0.032482 18.73242 12.54722 4.15094 0.041001 0.004529 0.011287 16.12325 13.05221 5.67977 0.040358 0.058374 -0.003242 18.75358 10.10779 7.59284 -0.008750 0.000116 0.012751 17.00303 9.93640 7.84258 0.002564 0.014866 -0.017214 17.81522 11.45430 8.28707 0.004114 0.000312 0.003371 18.96834 15.69654 7.83641 0.002396 0.001168 0.004321 20.19407 14.41241 7.70468 0.006410 0.000190 0.015119 18.55643 14.02984 8.28057 0.001262 -0.001049 -0.005709 16.61878 15.51589 5.58830 0.009886 -0.002484 -0.003431 19.95123 16.00284 5.13190 0.006845 0.016512 -0.010986 15.85837 8.74465 3.28655 0.010208 0.008549 0.006928 18.16573 9.10579 2.55633 -0.010845 0.002293 0.016261 16.95257 5.08223 5.63425 -0.001411 0.006686 0.002224 15.24973 6.85743 5.36589 -0.006893 0.004746 0.001904 19.57924 6.83853 6.20627 0.002298 0.002665 -0.000441 19.41640 5.28828 4.32097 -0.002736 0.012621 0.002428 20.93266 8.45490 4.42983 0.003447 0.003631 0.006905 20.62180 7.69870 2.96457 -0.011626 -0.004076 0.048744 14.96991 5.69707 2.79949 -0.030268 0.013929 -0.039228 16.16091 4.52474 2.90538 0.024749 -0.034712 -0.038790 ----------------------------------------------------------------------------------- total drift: 0.035119 0.028116 -0.012585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6074509589 eV energy without entropy= -383.6577000695 energy(sigma->0) = -383.62420066 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.183 2 0.672 1.506 0.017 2.195 3 0.673 1.508 0.017 2.198 4 0.671 1.495 0.013 2.180 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.194 7 0.667 0.962 0.336 1.965 8 0.673 0.960 0.314 1.948 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.236 1.895 12 0.664 0.957 0.334 1.956 13 0.672 0.959 0.317 1.949 14 0.671 0.964 0.277 1.912 15 0.678 0.981 0.236 1.895 16 0.679 0.979 0.239 1.896 17 1.244 2.949 0.011 4.204 18 1.233 2.980 0.004 4.218 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.198 21 1.244 2.950 0.010 4.204 22 1.230 2.988 0.004 4.222 23 1.239 2.959 0.009 4.208 24 1.245 2.945 0.011 4.201 25 0.976 2.185 0.006 3.167 26 0.962 2.240 0.014 3.216 27 0.965 2.228 0.014 3.207 28 0.974 2.197 0.006 3.177 29 0.959 2.244 0.014 3.216 30 0.962 2.239 0.014 3.215 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 0.164 36 0.162 0.002 0.000 0.164 37 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 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 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 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 0.145 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 0.153 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.08 55.80 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 245.428 User time (sec): 241.538 System time (sec): 3.890 Elapsed time (sec): 245.554 Maximum memory used (kb): 2826440. Average memory used (kb): N/A Minor page faults: 203674 Major page faults: 0 Voluntary context switches: 4573