vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.04.06 20:01:20 running 96 mpi-ranks, on 2 nodes distrk: each k-point on 96 cores, 1 groups distr: one band on NCORE= 12 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: LPLANE = .TRUE. NCORE = 8 NPAR = 8 LSCALU = .FALSE. NSIM = 4 SYSTEM = Bi2WO6_1_001_HSE06 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-08 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = All TIME = 0.4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 1 NBANDS = 480 ICHARG = 1 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.46 1.30 0.73 NPAR = 96 POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE W_sv 04Sep2015 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The value NCORE = 8 specified in the INCAR file was overwritten, | | because it was not compatible with the 96 processes available: | | NCORE = 12 | | was used instead, please check that this makes sense for your | | machine. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Bi_d 06Sep2000 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= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE W_sv 04Sep2015 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Bi_d 06Sep2000 : energy of atom 1 EATOM=-1959.2045 kinetic energy error for atom= 0.0072 (will be added to EATOM!!) PAW_PBE W_sv 04Sep2015 : energy of atom 2 EATOM=-1865.5791 kinetic energy error for atom= 0.0065 (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!!) POSCAR: Bi2WO6_1_001_HSE06 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 0.511 0.225 0.291- 46 2.10 45 2.11 41 2.29 2 0.239 0.475 0.291- 57 2.10 34 2.11 30 2.29 3 0.989 0.324 0.042- 48 2.10 47 2.12 40 2.29 25 2.61 4 0.261 0.074 0.042- 59 2.10 36 2.12 27 2.29 26 2.61 5 0.011 0.225 0.291- 34 2.10 33 2.11 29 2.29 6 0.739 0.475 0.291- 69 2.10 46 2.11 42 2.29 7 0.489 0.324 0.042- 36 2.10 35 2.12 28 2.29 37 2.61 8 0.761 0.074 0.042- 71 2.10 48 2.12 39 2.29 38 2.61 9 0.511 0.725 0.291- 70 2.10 69 2.11 65 2.29 10 0.239 0.975 0.291- 33 2.10 58 2.11 54 2.29 11 0.989 0.824 0.042- 72 2.10 71 2.12 64 2.29 49 2.61 12 0.261 0.574 0.042- 35 2.10 60 2.12 51 2.29 50 2.61 13 0.011 0.725 0.291- 58 2.10 57 2.11 53 2.29 14 0.739 0.975 0.291- 45 2.10 70 2.11 66 2.29 15 0.489 0.824 0.042- 60 2.10 59 2.12 52 2.29 61 2.61 16 0.761 0.574 0.042- 47 2.10 72 2.12 63 2.29 62 2.61 17 0.264 0.269 0.168- 26 1.79 32 1.82 30 1.83 28 1.86 27 2.43 18 0.486 0.019 0.168- 61 1.79 55 1.82 41 1.83 27 1.86 52 2.43 19 0.764 0.269 0.168- 38 1.79 44 1.82 42 1.83 40 1.86 39 2.43 20 0.986 0.019 0.168- 49 1.79 67 1.82 29 1.83 39 1.86 64 2.43 21 0.264 0.769 0.168- 50 1.79 56 1.82 54 1.83 52 1.86 51 2.43 22 0.486 0.519 0.168- 37 1.79 31 1.82 65 1.83 51 1.86 28 2.43 23 0.764 0.769 0.168- 62 1.79 68 1.82 66 1.83 64 1.86 63 2.43 24 0.986 0.519 0.168- 25 1.79 43 1.82 53 1.83 63 1.86 40 2.43 25 0.088 0.482 0.112- 24 1.79 3 2.61 26 0.162 0.232 0.112- 17 1.79 4 2.61 27 0.352 0.080 0.128- 18 1.86 4 2.29 17 2.43 28 0.398 0.330 0.128- 17 1.86 7 2.29 22 2.43 29 0.057 0.151 0.205- 20 1.83 5 2.29 30 0.193 0.401 0.205- 17 1.83 2 2.29 31 0.445 0.418 0.225- 22 1.82 32 0.305 0.168 0.225- 17 1.82 33 0.065 0.045 0.316- 10 2.10 5 2.11 34 0.185 0.295 0.316- 5 2.10 2 2.11 35 0.310 0.391 0.020- 12 2.10 7 2.12 36 0.440 0.141 0.020- 7 2.10 4 2.12 37 0.588 0.482 0.112- 22 1.79 7 2.61 38 0.662 0.232 0.112- 19 1.79 8 2.61 39 0.852 0.080 0.128- 20 1.86 8 2.29 19 2.43 40 0.898 0.330 0.128- 19 1.86 3 2.29 24 2.43 41 0.557 0.151 0.205- 18 1.83 1 2.29 42 0.693 0.401 0.205- 19 1.83 6 2.29 43 0.945 0.418 0.225- 24 1.82 44 0.805 0.168 0.225- 19 1.82 45 0.565 0.045 0.316- 14 2.10 1 2.11 46 0.685 0.295 0.316- 1 2.10 6 2.11 47 0.810 0.391 0.020- 16 2.10 3 2.12 48 0.940 0.141 0.020- 3 2.10 8 2.12 49 0.088 0.982 0.112- 20 1.79 11 2.61 50 0.162 0.732 0.112- 21 1.79 12 2.61 51 0.352 0.580 0.128- 22 1.86 12 2.29 21 2.43 52 0.398 0.830 0.128- 21 1.86 15 2.29 18 2.43 53 0.057 0.651 0.205- 24 1.83 13 2.29 54 0.193 0.901 0.205- 21 1.83 10 2.29 55 0.445 0.918 0.225- 18 1.82 56 0.305 0.668 0.225- 21 1.82 57 0.065 0.545 0.316- 2 2.10 13 2.11 58 0.185 0.795 0.316- 13 2.10 10 2.11 59 0.310 0.891 0.020- 4 2.10 15 2.12 60 0.440 0.641 0.020- 15 2.10 12 2.12 61 0.588 0.982 0.112- 18 1.79 15 2.61 62 0.662 0.732 0.112- 23 1.79 16 2.61 63 0.852 0.580 0.128- 24 1.86 16 2.29 23 2.43 64 0.898 0.830 0.128- 23 1.86 11 2.29 20 2.43 65 0.557 0.651 0.205- 22 1.83 9 2.29 66 0.693 0.901 0.205- 23 1.83 14 2.29 67 0.945 0.918 0.225- 20 1.82 68 0.805 0.668 0.225- 23 1.82 69 0.565 0.545 0.316- 6 2.10 9 2.11 70 0.685 0.795 0.316- 9 2.10 14 2.11 71 0.810 0.891 0.020- 8 2.10 11 2.12 72 0.940 0.641 0.020- 11 2.10 16 2.12 LATTYP: Found a simple orthorhombic cell. ALAT = 10.7450000000 B/A-ratio = 1.0048580735 C/A-ratio = 2.2393113076 Lattice vectors: A1 = ( 0.0000000000, -10.7450000000, 0.0000000000) A2 = ( 10.7972000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0614000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple orthorhombic cell. ALAT = 5.3725000000 B/A-ratio = 2.0097161470 C/A-ratio = 4.4786226152 Lattice vectors: A1 = ( 0.0000000000, -5.3725000000, 0.0000000000) A2 = ( 10.7972000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0614000000) 2 primitive cells build up your supercell. 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 following result: LATTYP: Found a simple orthorhombic cell. ALAT = 5.3725000000 B/A-ratio = 2.0097161470 C/A-ratio = 4.4786226152 Lattice vectors: A1 = ( 0.0000000000, -5.3725000000, 0.0000000000) A2 = ( 10.7972000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0614000000) 2 primitive cells build up your supercell. 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 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple orthorhombic cell. ALAT = 5.3725000000 B/A-ratio = 2.0097161470 C/A-ratio = 4.4786226152 Lattice vectors: A1 = ( 0.0000000000, -5.3725000000, 0.0000000000) A2 = ( 10.7972000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0614000000) 2 primitive cells build up your supercell. 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 overall 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 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1395.7527 direct lattice vectors reciprocal lattice vectors 0.000000000 -5.372500000 0.000000000 0.000000000 -0.186133085 0.000000000 10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000 0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341 length of vectors 5.372500000 10.797200000 24.061400000 0.186133085 0.092616604 0.041560341 position of ions in fractional coordinates (direct lattice) 0.550079860 0.511071440 0.291483260 0.050115060 0.238924060 0.291482540 0.352494560 0.988605140 0.042428880 0.852523080 0.261368250 0.042403340 0.550126040 0.011064690 0.291467810 0.050123720 0.738936100 0.291468720 0.352533220 0.488615060 0.042409890 0.852493160 0.761390770 0.042417670 0.461557140 0.264046420 0.167969390 0.961522480 0.485953580 0.167984650 0.461780980 0.764198520 0.167963220 0.961671740 0.985818920 0.167958510 0.036494340 0.088108210 0.111718230 0.536490800 0.161880890 0.111698120 0.839322600 0.351592320 0.128313560 0.339369640 0.398358770 0.128330090 0.698906660 0.056656870 0.204815630 0.198977540 0.193359740 0.204814680 0.164742960 0.444775070 0.225470860 0.664785320 0.305247780 0.225465470 0.910700660 0.065247480 0.315878960 0.410701760 0.184760810 0.315883280 0.217095320 0.310441840 0.020278660 0.717078880 0.439551200 0.020283160 0.036502560 0.588109250 0.111699790 0.536507620 0.661873200 0.111697890 0.839249000 0.851567420 0.128324400 0.339244120 0.898375370 0.128340560 0.698948580 0.556662050 0.204806620 0.198901080 0.693350910 0.204824470 0.164706960 0.944753300 0.225452460 0.664737160 0.805258600 0.225438550 0.910718980 0.565251020 0.315880870 0.410685920 0.684764590 0.315875750 0.217100640 0.810452350 0.020274240 0.717089860 0.939548000 0.020275830 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 17 10 18 11 19 12 20 13 49 14 26 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 24 36 25 61 26 38 27 39 28 40 29 41 30 42 31 43 32 44 33 45 34 46 35 47 36 48 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.046308302 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.046533271 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041560341 0.000000000 0.000000000 1.000000000 Length of vectors 0.046308302 0.046533271 0.041560341 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.046308 0.000000 0.000000 1.000000 0.000000 0.046533 0.000000 1.000000 0.046308 0.046533 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 480 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 349920 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 57434 dimension x,y,z NGX = 54 NGY = 54 NGZ = 120 dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 240 support grid NGXF= 216 NGYF= 216 NGZF= 480 ions per type = 16 8 48 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.35, 8.29 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.63, 16.71, 16.58 a.u. SYSTEM = Bi2WO6_1_001_HSE06 POSCAR = Bi2WO6_1_001_HSE06 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const ISPIN = 2 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. 17.61 17.52 39.24*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-07 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 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= -0.266E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 208.98183.85 16.00 Ionic Valenz ZVAL = 15.00 14.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.46 1.30 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 640.0000 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; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 58 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 = 0.52E-11 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 38.77 261.64 Fermi-wavevector in a.u.,A,eV,Ry = 1.001971 1.893451 13.659525 1.003947 Thomas-Fermi vector in A = 2.134428 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) preconditioned conjugated gradient perform sub-space diagonalisation before 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 160 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2791.51 direct lattice vectors reciprocal lattice vectors 10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000 0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000 0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341 length of vectors 10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 2791.51 direct lattice vectors reciprocal lattice vectors 10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000 0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000 0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.04630830 0.00000000 0.00000000 0.250 0.00000000 0.04653327 0.00000000 0.250 0.04630830 0.04653327 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.51107144 0.22496007 0.29148326 0.23892406 0.47494247 0.29148254 0.98860514 0.32375272 0.04242888 0.26136825 0.07373846 0.04240334 0.01106469 0.22493698 0.29146781 0.73893610 0.47493814 0.29146872 0.48861506 0.32373339 0.04240989 0.76139077 0.07375342 0.04241767 0.51107144 0.72496007 0.29148326 0.23892406 0.97494247 0.29148254 0.98860514 0.82375272 0.04242888 0.26136825 0.57373846 0.04240334 0.01106469 0.72493698 0.29146781 0.73893610 0.97493814 0.29146872 0.48861506 0.82373339 0.04240989 0.76139077 0.57375342 0.04241767 0.26404642 0.26922143 0.16796939 0.48595358 0.01923876 0.16798465 0.76419852 0.26910951 0.16796322 0.98581892 0.01916413 0.16795851 0.26404642 0.76922143 0.16796939 0.48595358 0.51923876 0.16798465 0.76419852 0.76910951 0.16796322 0.98581892 0.51916413 0.16795851 0.08810821 0.48175283 0.11171823 0.16188089 0.23175460 0.11169812 0.35159232 0.08033870 0.12831356 0.39835877 0.33031518 0.12833009 0.05665687 0.15054667 0.20481563 0.19335974 0.40051123 0.20481468 0.44477507 0.41762852 0.22547086 0.30524778 0.16760734 0.22546547 0.06524748 0.04464967 0.31587896 0.18476081 0.29464912 0.31588328 0.31044184 0.39145234 0.02027866 0.43955120 0.14146056 0.02028316 0.58810925 0.48174872 0.11169979 0.66187320 0.23174619 0.11169789 0.85156742 0.08037550 0.12832440 0.89837537 0.33037794 0.12834056 0.55666205 0.15052571 0.20480662 0.69335091 0.40054946 0.20482447 0.94475330 0.41764652 0.22545246 0.80525860 0.16763142 0.22543855 0.56525102 0.04464051 0.31588087 0.68476459 0.29465704 0.31587575 0.81045235 0.39144968 0.02027424 0.93954800 0.14145507 0.02027583 0.08810821 0.98175283 0.11171823 0.16188089 0.73175460 0.11169812 0.35159232 0.58033870 0.12831356 0.39835877 0.83031518 0.12833009 0.05665687 0.65054667 0.20481563 0.19335974 0.90051123 0.20481468 0.44477507 0.91762852 0.22547086 0.30524778 0.66760734 0.22546547 0.06524748 0.54464967 0.31587896 0.18476081 0.79464912 0.31588328 0.31044184 0.89145234 0.02027866 0.43955120 0.64146056 0.02028316 0.58810925 0.98174872 0.11169979 0.66187320 0.73174619 0.11169789 0.85156742 0.58037550 0.12832440 0.89837537 0.83037794 0.12834056 0.55666205 0.65052571 0.20480662 0.69335091 0.90054946 0.20482447 0.94475330 0.91764652 0.22545246 0.80525860 0.66763142 0.22543855 0.56525102 0.54464051 0.31588087 0.68476459 0.79465704 0.31587575 0.81045235 0.89144968 0.02027424 0.93954800 0.64145507 0.02027583 position of ions in cartesian coordinates (Angst): 5.51814055 2.41719595 7.01349531 2.57971086 5.10325684 7.01347799 10.67416742 3.47872298 1.02089825 2.82204527 0.79231975 1.02028373 0.11946767 2.41694785 7.01312356 7.97844086 5.10321031 7.01314546 5.27567453 3.47851528 1.02044133 8.22088842 0.79248050 1.02062852 5.51814055 7.78969595 7.01349531 2.57971086 10.47575684 7.01347799 10.67416742 8.85122298 1.02089825 2.82204527 6.16481975 1.02028373 0.11946767 7.78944785 7.01312356 7.97844086 10.47571031 7.01314546 5.27567453 8.85101528 1.02044133 8.22088842 6.16498050 1.02062852 2.85096201 2.89278427 4.04157868 5.24693799 0.20672048 4.04194586 8.25120426 2.89158168 4.04143022 10.64408404 0.20591858 4.04131689 2.85096201 8.26528427 4.04157868 5.24693799 5.57922048 4.04194586 8.25120426 8.26408168 4.04143022 10.64408404 5.57841858 4.04131689 0.95132197 5.17643416 2.68809702 1.74786035 2.49020318 2.68761314 3.79621260 0.86323933 3.08740389 4.30115931 3.54923661 3.08780163 0.61173556 1.61762397 4.92815080 2.08774378 4.30349317 4.92812794 4.80232539 4.48741845 5.42514455 3.29582133 1.80094087 5.42501486 0.70449009 0.47976070 7.60049001 1.99489942 3.16600479 7.60059395 3.35190263 4.20615539 0.48793295 4.74592222 1.51999372 0.48804123 6.34993319 5.17639000 2.68765333 7.14637732 2.49011281 2.68760761 9.19454375 0.86363475 3.08766472 9.69993854 3.54991097 3.08805355 6.01039149 1.61739875 4.92793401 7.48624845 4.30390395 4.92836350 10.20069033 4.48761186 5.42470182 8.69453816 1.80119961 5.42436713 6.10312831 0.47966228 7.60053597 7.39354023 3.16608989 7.60041277 8.75061611 4.20612681 0.48782660 10.14448767 1.51993473 0.48786486 0.95132197 10.54893416 2.68809702 1.74786035 7.86270318 2.68761314 3.79621260 6.23573933 3.08740389 4.30115931 8.92173661 3.08780163 0.61173556 6.99012397 4.92815080 2.08774378 9.67599317 4.92812794 4.80232539 9.85991845 5.42514455 3.29582133 7.17344087 5.42501486 0.70449009 5.85226070 7.60049001 1.99489942 8.53850479 7.60059395 3.35190263 9.57865539 0.48793295 4.74592222 6.89249372 0.48804123 6.34993319 10.54889000 2.68765333 7.14637732 7.86261281 2.68760761 9.19454375 6.23613475 3.08766472 9.69993854 8.92241097 3.08805355 6.01039149 6.98989875 4.92793401 7.48624845 9.67640395 4.92836350 10.20069033 9.86011186 5.42470182 8.69453816 7.17369961 5.42436713 6.10312831 5.85216228 7.60053597 7.39354023 8.53858989 7.60041277 8.75061611 9.57862681 0.48782660 10.14448767 6.89243473 0.48786486 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50743 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 50744 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 50700 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 50644 maximum and minimum number of plane-waves per node : 4258 4186 maximum number of plane-waves: 50744 maximum index in each direction: IXMAX= 17 IYMAX= 17 IZMAX= 39 IXMIN= -18 IYMIN= -18 IZMIN= -39 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 72 to avoid them WARNING: aliasing errors must be expected set NGY to 72 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 156086. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 12280. kBytes fftplans : 6527. kBytes grid : 7193. kBytes one-center: 186. kBytes wavefun : 99900. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 35 NGY = 35 NGZ = 79 (NGX =108 NGY =108 NGZ =240) gives a total of 96775 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 640.0000000 magnetization 72.0000000 charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2107 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.126 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 2x 2x 4 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4894725E+03 (-0.1457245E+02) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7259514 magnetization 0.0000001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286940.76062331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.93312283 PAW double counting = 77903.33734918 -77357.08034219 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10374.43692722 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -489.47252340 eV energy without entropy = -489.47252340 energy(sigma->0) = -489.47252340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1456151E+02 (-0.3708384E+01) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.6564009 magnetization -0.0000001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286891.94105107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.22049137 PAW double counting = 77930.60824531 -77383.80967032 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10437.64694329 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -504.03403069 eV energy without entropy = -504.03403069 energy(sigma->0) = -504.03403069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3708337E+01 (-0.1320905E+01) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.6834489 magnetization -0.0000001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286924.39392996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.59487745 PAW double counting = 77964.64114948 -77417.37028700 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10409.74907456 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -507.74236728 eV energy without entropy = -507.74236728 energy(sigma->0) = -507.74236728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1320436E+01 (-0.8607630E+00) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7163382 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286942.57667015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.98528822 PAW double counting = 77959.45163358 -77412.12700166 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10393.33095026 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -509.06280297 eV energy without entropy = -509.06280297 energy(sigma->0) = -509.06280297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8604596E+00 (-0.4936319E+00) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7232245 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286948.63472496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2597.19906240 PAW double counting = 77940.87494474 -77393.49326627 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10388.40417579 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -509.92326257 eV energy without entropy = -509.92326257 energy(sigma->0) = -509.92326257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4936074E+00 (-0.2455762E+00) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7125750 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286942.54749068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2597.11522216 PAW double counting = 77922.43167758 -77374.98269481 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10394.96848153 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.41686999 eV energy without entropy = -510.41686999 energy(sigma->0) = -510.41686999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2455837E+00 (-0.1259180E+00) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7037666 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286936.30853049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.96917305 PAW double counting = 77915.89190091 -77368.42085633 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10401.32903812 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.66245367 eV energy without entropy = -510.66245367 energy(sigma->0) = -510.66245367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1259195E+00 (-0.5601905E-01) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7043168 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286935.73282348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.92576688 PAW double counting = 77918.23065693 -77370.75091370 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10401.99595711 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.78837318 eV energy without entropy = -510.78837318 energy(sigma->0) = -510.78837318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5601924E-01 (-0.2417740E-01) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7072122 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.47751429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97000948 PAW double counting = 77921.90350055 -77374.39497479 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.38031067 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.84439242 eV energy without entropy = -510.84439242 energy(sigma->0) = -510.84439242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2417794E-01 (-0.9141378E-02) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7076190 magnetization -0.0000001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286939.52602011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.99438929 PAW double counting = 77922.13778679 -77374.60172369 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10398.40789995 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.86857036 eV energy without entropy = -510.86857036 energy(sigma->0) = -510.86857036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9141410E-02 (-0.3182535E-02) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7068028 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.46505295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.98113794 PAW double counting = 77920.18539804 -77372.64058582 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.47350629 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.87771177 eV energy without entropy = -510.87771177 energy(sigma->0) = -510.87771177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3182585E-02 (-0.1345469E-02) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7066153 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286937.77735146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97242543 PAW double counting = 77918.96036277 -77371.41898150 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10400.15224690 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88089435 eV energy without entropy = -510.88089435 energy(sigma->0) = -510.88089435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1345759E-02 (-0.5669568E-03) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7069066 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.03066703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97730582 PAW double counting = 77918.69090863 -77371.15317316 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.90151168 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88224011 eV energy without entropy = -510.88224011 energy(sigma->0) = -510.88224011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5669552E-03 (-0.2912943E-03) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7069570 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.37375435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.98157455 PAW double counting = 77918.67705117 -77371.13817982 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.56439593 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88280707 eV energy without entropy = -510.88280707 energy(sigma->0) = -510.88280707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2911063E-03 (-0.1391404E-03) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7068093 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.28766787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97945932 PAW double counting = 77918.51328736 -77370.97097463 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.65209965 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88309817 eV energy without entropy = -510.88309817 energy(sigma->0) = -510.88309817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1392139E-03 (-0.5356531E-04) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7067974 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.15330820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97783543 PAW double counting = 77918.41583715 -77370.87170328 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.78679580 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88323739 eV energy without entropy = -510.88323739 energy(sigma->0) = -510.88323739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5362273E-04 (-0.1863401E-04) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7068350 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.23887127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97914836 PAW double counting = 77918.48380162 -77370.93993530 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.70233173 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88329101 eV energy without entropy = -510.88329101 energy(sigma->0) = -510.88329101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1860404E-04 (-0.5694742E-05) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7068242 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.28182767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97967484 PAW double counting = 77918.53319950 -77370.98989572 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.65935786 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88330961 eV energy without entropy = -510.88330961 energy(sigma->0) = -510.88330961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5684677E-05 (-0.1818067E-05) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7068080 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.23875827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97922396 PAW double counting = 77918.52702862 -77370.98383462 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.70187229 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331530 eV energy without entropy = -510.88331530 energy(sigma->0) = -510.88331530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1834924E-05 (-0.6527528E-06) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7068050 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.23447265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97913653 PAW double counting = 77918.53348045 -77370.99031841 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.70604035 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331713 eV energy without entropy = -510.88331713 energy(sigma->0) = -510.88331713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6590853E-06 (-0.2624188E-06) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7068010 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24820800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97925733 PAW double counting = 77918.54689436 -77371.00377026 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.69238852 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331779 eV energy without entropy = -510.88331779 energy(sigma->0) = -510.88331779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2587476E-06 (-0.9431425E-07) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7067940 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24523190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97925297 PAW double counting = 77918.54840919 -77371.00527459 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.69537102 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331805 eV energy without entropy = -510.88331805 energy(sigma->0) = -510.88331805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9567884E-07 (-0.3513179E-07) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7067909 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24228172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97922555 PAW double counting = 77918.54569264 -77371.00254476 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.69830715 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331815 eV energy without entropy = -510.88331815 energy(sigma->0) = -510.88331815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3528839E-07 (-0.1777919E-07) number of electron 640.0000017 magnetization 0.0000000 augmentation part 157.7067898 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24401761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97924486 PAW double counting = 77918.54544498 -77371.00228733 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.69660038 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331818 eV energy without entropy = -510.88331818 energy(sigma->0) = -510.88331818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1802982E-07 (-0.8757339E-08) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7067880 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24518480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97926118 PAW double counting = 77918.54528277 -77371.00211137 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.69546328 atomic energy EATOM = 67020.37147523 --------------------------------------------------- free energy TOTEN = -510.88331820 eV energy without entropy = -510.88331820 energy(sigma->0) = -510.88331820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8600182E-08 (-0.1399445E-08) number of electron 640.0000017 magnetization -0.0000000 augmentation part 157.7067872 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24444089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2596.97925140 PAW double counting = 77918.54361992 -77371.00043365 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10399.69621228 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pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -13.28529 E6 (eV) : -7.4799 E8 (eV) : -5.8054 % E8 : 43.70 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 987.77837 987.77837 987.77837 Ewald 257144.73726259399.97010************ 0.46014 1289.16390 -0.11545 Hartree274257.02610275998.50263************ 0.12565 757.91789 0.02378 E(xc) -3136.64005 -3136.00514 -3138.79994 0.00078 1.45814 -0.00031 Local ************************543000.30462 -0.55895 -2022.04754 0.04544 n-local 500.32591 493.87378 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-.223E+01 0.776E+02 -.121E+03 -.449E+03 -.891E+02 0.137E+03 0.451E+03 0.115E+02 -.155E+02 -.227E+01 0.240E+02 0.100E+03 -.832E+03 -.283E+02 -.113E+03 0.850E+03 0.431E+01 0.127E+02 -.179E+02 -.239E+02 0.100E+03 -.832E+03 0.282E+02 -.113E+03 0.850E+03 -.430E+01 0.127E+02 -.179E+02 0.112E+03 0.747E+02 -.157E+04 -.122E+03 -.851E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02 -.112E+03 0.747E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.109E+02 0.104E+02 -.107E+02 0.124E+03 0.800E+02 0.155E+04 -.135E+03 -.910E+02 -.156E+04 0.109E+02 0.110E+02 0.924E+01 -.124E+03 0.800E+02 0.155E+04 0.135E+03 -.910E+02 -.156E+04 -.109E+02 0.110E+02 0.923E+01 -.151E+03 0.194E+02 0.787E+03 0.168E+03 -.240E+02 -.803E+03 -.166E+02 0.458E+01 0.167E+02 0.152E+03 0.189E+02 0.787E+03 -.168E+03 -.235E+02 -.803E+03 0.166E+02 0.455E+01 0.166E+02 0.971E+02 -.363E+01 0.499E+03 -.111E+03 0.865E+01 -.504E+03 0.137E+02 -.492E+01 0.448E+01 -.972E+02 -.392E+01 0.499E+03 0.111E+03 0.897E+01 -.504E+03 -.137E+02 -.495E+01 0.449E+01 -.776E+02 -.121E+03 -.449E+03 0.891E+02 0.137E+03 0.451E+03 -.115E+02 -.155E+02 -.227E+01 0.776E+02 -.120E+03 -.448E+03 -.891E+02 0.136E+03 0.451E+03 0.115E+02 -.154E+02 -.221E+01 0.237E+02 0.100E+03 -.833E+03 -.280E+02 -.113E+03 0.851E+03 0.429E+01 0.127E+02 -.179E+02 -.238E+02 0.100E+03 -.833E+03 0.281E+02 -.113E+03 0.851E+03 -.429E+01 0.127E+02 -.180E+02 0.112E+03 0.746E+02 -.157E+04 -.123E+03 -.850E+02 0.158E+04 0.109E+02 0.104E+02 -.107E+02 -.112E+03 0.747E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.109E+02 0.104E+02 -.107E+02 0.124E+03 0.799E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.109E+02 0.110E+02 0.925E+01 -.124E+03 0.799E+02 0.155E+04 0.135E+03 -.909E+02 -.156E+04 -.109E+02 0.110E+02 0.925E+01 ----------------------------------------------------------------------------------------------- 0.185E-01 -.518E+02 -.424E+01 0.114E-12 -.597E-12 0.455E-12 -.114E+00 0.518E+02 0.417E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.51814 2.41720 7.01350 -0.043702 -0.034815 -0.050343 2.57971 5.10326 7.01348 0.048433 -0.029668 -0.050615 10.67417 3.47872 1.02090 0.007243 0.025684 0.034008 2.82205 0.79232 1.02028 0.019886 0.041028 0.079582 0.11947 2.41695 7.01312 -0.019562 -0.021670 -0.020816 7.97844 5.10321 7.01315 0.025750 -0.019500 -0.020393 5.27567 3.47852 1.02044 -0.012906 0.044407 0.081246 8.22089 0.79248 1.02063 -0.006180 0.023564 0.032584 5.51814 7.78970 7.01350 -0.043702 -0.034815 -0.050343 2.57971 10.47576 7.01348 0.048433 -0.029668 -0.050615 10.67417 8.85122 1.02090 0.007243 0.025684 0.034008 2.82205 6.16482 1.02028 0.019886 0.041028 0.079582 0.11947 7.78945 7.01312 -0.019562 -0.021670 -0.020816 7.97844 10.47571 7.01315 0.025750 -0.019500 -0.020393 5.27567 8.85102 1.02044 -0.012906 0.044407 0.081246 8.22089 6.16498 1.02063 -0.006180 0.023564 0.032584 2.85096 2.89278 4.04158 0.001796 -0.051269 0.037195 5.24694 0.20672 4.04195 -0.007769 -0.052048 0.012753 8.25120 2.89158 4.04143 -0.168549 0.080842 0.036444 10.64408 0.20592 4.04132 0.136300 0.049854 0.053417 2.85096 8.26528 4.04158 0.001796 -0.051269 0.037195 5.24694 5.57922 4.04195 -0.007769 -0.052048 0.012753 8.25120 8.26408 4.04143 -0.168549 0.080842 0.036444 10.64408 5.57842 4.04132 0.136300 0.049854 0.053417 0.95132 5.17643 2.68810 -0.014449 -0.031425 0.038329 1.74786 2.49020 2.68761 -0.007985 -0.031021 0.030252 3.79621 0.86324 3.08740 -0.050004 0.007000 0.032932 4.30116 3.54924 3.08780 0.070747 0.007127 0.026073 0.61174 1.61762 4.92815 -0.006910 0.023182 -0.037495 2.08774 4.30349 4.92813 0.018641 0.032895 -0.009628 4.80233 4.48742 5.42514 0.035889 0.006758 -0.128568 3.29582 1.80094 5.42501 -0.030533 0.013623 -0.131749 0.70449 0.47976 7.60049 -0.014360 0.004912 0.078447 1.99490 3.16600 7.60059 0.005916 -0.001794 0.076985 3.35190 4.20616 0.48793 -0.019521 0.004640 -0.046407 4.74592 1.51999 0.48804 0.005999 -0.009435 -0.047578 6.34993 5.17639 2.68765 -0.011639 -0.027928 0.039142 7.14638 2.49011 2.68761 0.012168 -0.030687 0.049435 9.19454 0.86363 3.08766 -0.045307 -0.037214 -0.007511 9.69994 3.54991 3.08805 0.066897 -0.038324 -0.010214 6.01039 1.61740 4.92793 -0.014570 0.040263 -0.004354 7.48625 4.30390 4.92836 0.017122 0.006337 -0.044144 10.20069 4.48761 5.42470 0.042688 0.002261 -0.105215 8.69454 1.80120 5.42437 -0.030917 -0.004163 -0.091870 6.10313 0.47966 7.60054 -0.011591 0.007150 0.076520 7.39354 3.16609 7.60041 0.010746 -0.002121 0.079088 8.75062 4.20613 0.48783 -0.019092 0.006467 -0.043711 10.14449 1.51993 0.48786 0.009326 -0.004912 -0.043819 0.95132 10.54893 2.68810 -0.014449 -0.031425 0.038329 1.74786 7.86270 2.68761 -0.007985 -0.031021 0.030252 3.79621 6.23574 3.08740 -0.050004 0.007000 0.032932 4.30116 8.92174 3.08780 0.070747 0.007127 0.026073 0.61174 6.99012 4.92815 -0.006910 0.023182 -0.037495 2.08774 9.67599 4.92813 0.018641 0.032895 -0.009628 4.80233 9.85992 5.42514 0.035889 0.006758 -0.128568 3.29582 7.17344 5.42501 -0.030533 0.013623 -0.131749 0.70449 5.85226 7.60049 -0.014360 0.004912 0.078447 1.99490 8.53850 7.60059 0.005916 -0.001794 0.076985 3.35190 9.57866 0.48793 -0.019521 0.004640 -0.046407 4.74592 6.89249 0.48804 0.005999 -0.009435 -0.047578 6.34993 10.54889 2.68765 -0.011639 -0.027928 0.039142 7.14638 7.86261 2.68761 0.012168 -0.030687 0.049435 9.19454 6.23613 3.08766 -0.045307 -0.037214 -0.007511 9.69994 8.92241 3.08805 0.066897 -0.038324 -0.010214 6.01039 6.98990 4.92793 -0.014570 0.040263 -0.004354 7.48625 9.67640 4.92836 0.017122 0.006337 -0.044144 10.20069 9.86011 5.42470 0.042688 0.002261 -0.105215 8.69454 7.17370 5.42437 -0.030917 -0.004163 -0.091870 6.10313 5.85216 7.60054 -0.011591 0.007150 0.076520 7.39354 8.53859 7.60041 0.010746 -0.002121 0.079088 8.75062 9.57863 0.48783 -0.019092 0.006467 -0.043711 10.14449 6.89243 0.48786 0.009326 -0.004912 -0.043819 ----------------------------------------------------------------------------------- total drift: -0.095788 -0.002077 -0.072032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -524.1686111990 eV energy without entropy= -524.1686111990 energy(sigma->0) = -524.16861120 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- writing wavefunctions volume of typ 1: 7.5 % volume of typ 2: 2.6 % volume of typ 3: 2.8 % total charge # of ion s p d tot ------------------------------------------ 1 1.492 0.953 9.968 12.413 2 1.492 0.953 9.968 12.413 3 1.493 0.948 9.971 12.412 4 1.493 0.948 9.971 12.412 5 1.492 0.953 9.968 12.413 6 1.492 0.953 9.968 12.414 7 1.493 0.948 9.971 12.412 8 1.493 0.948 9.971 12.412 9 1.492 0.953 9.968 12.413 10 1.492 0.953 9.968 12.413 11 1.493 0.948 9.971 12.412 12 1.493 0.948 9.971 12.412 13 1.492 0.953 9.968 12.413 14 1.492 0.953 9.968 12.414 15 1.493 0.948 9.971 12.412 16 1.493 0.948 9.971 12.412 17 2.259 6.182 2.802 11.243 18 2.259 6.182 2.801 11.242 19 2.259 6.182 2.801 11.243 20 2.259 6.182 2.802 11.243 21 2.259 6.182 2.802 11.243 22 2.259 6.182 2.801 11.242 23 2.259 6.182 2.801 11.243 24 2.259 6.182 2.802 11.243 25 1.281 2.816 0.008 4.105 26 1.281 2.816 0.008 4.105 27 1.268 2.843 0.006 4.117 28 1.268 2.843 0.006 4.117 29 1.274 2.826 0.006 4.106 30 1.274 2.827 0.006 4.107 31 1.279 2.814 0.007 4.099 32 1.279 2.814 0.007 4.099 33 1.279 2.780 0.004 4.063 34 1.279 2.780 0.004 4.063 35 1.279 2.779 0.003 4.061 36 1.279 2.779 0.003 4.061 37 1.281 2.816 0.008 4.105 38 1.281 2.816 0.008 4.105 39 1.268 2.844 0.006 4.117 40 1.268 2.844 0.006 4.118 41 1.274 2.827 0.006 4.107 42 1.274 2.826 0.006 4.106 43 1.279 2.814 0.007 4.099 44 1.279 2.814 0.007 4.100 45 1.279 2.780 0.004 4.063 46 1.279 2.780 0.004 4.063 47 1.279 2.779 0.003 4.061 48 1.279 2.779 0.003 4.061 49 1.281 2.816 0.008 4.105 50 1.281 2.816 0.008 4.105 51 1.268 2.843 0.006 4.117 52 1.268 2.843 0.006 4.117 53 1.274 2.826 0.006 4.106 54 1.274 2.827 0.006 4.107 55 1.279 2.814 0.007 4.099 56 1.279 2.814 0.007 4.099 57 1.279 2.780 0.004 4.063 58 1.279 2.780 0.004 4.063 59 1.279 2.779 0.003 4.061 60 1.279 2.779 0.003 4.061 61 1.281 2.816 0.008 4.105 62 1.281 2.816 0.008 4.105 63 1.268 2.844 0.006 4.117 64 1.268 2.844 0.006 4.118 65 1.274 2.827 0.006 4.107 66 1.274 2.826 0.006 4.106 67 1.279 2.814 0.007 4.099 68 1.279 2.814 0.007 4.100 69 1.279 2.780 0.004 4.063 70 1.279 2.780 0.004 4.063 71 1.279 2.779 0.003 4.061 72 1.279 2.779 0.003 4.061 -------------------------------------------------- tot 103.23 199.53 182.19 484.96 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 -0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 0.000 0.000 6 -0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 0.000 0.000 0.000 0.000 11 -0.000 0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 -0.000 -0.000 -0.000 -0.000 14 0.000 0.000 0.000 0.000 15 -0.000 0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 -0.000 -0.000 -0.000 -0.000 18 0.000 0.000 0.000 0.000 19 -0.000 -0.000 -0.000 -0.000 20 0.000 0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 -0.000 0.000 -0.000 -0.000 23 0.000 0.000 0.000 0.000 24 -0.000 -0.000 -0.000 -0.000 25 0.000 0.000 -0.000 0.000 26 -0.000 -0.000 0.000 -0.000 27 -0.000 0.000 -0.000 0.000 28 -0.000 0.000 -0.000 0.000 29 0.000 -0.000 0.000 -0.000 30 0.000 0.000 -0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 0.000 0.000 0.000 33 -0.000 -0.000 0.000 -0.000 34 -0.000 -0.000 0.000 -0.000 35 0.000 0.000 -0.000 0.000 36 0.000 0.000 -0.000 0.000 37 0.000 0.000 -0.000 0.000 38 -0.000 -0.000 0.000 -0.000 39 -0.000 0.000 -0.000 0.000 40 -0.000 0.000 -0.000 0.000 41 0.000 -0.000 0.000 -0.000 42 0.000 0.000 -0.000 0.000 43 0.000 0.000 0.000 0.000 44 0.000 0.000 0.000 0.000 45 -0.000 -0.000 0.000 -0.000 46 -0.000 -0.000 0.000 -0.000 47 0.000 0.000 -0.000 0.000 48 0.000 0.000 -0.000 0.000 49 -0.000 -0.000 0.000 -0.000 50 0.000 0.000 -0.000 0.000 51 0.000 -0.000 0.000 -0.000 52 0.000 -0.000 0.000 -0.000 53 -0.000 0.000 -0.000 0.000 54 -0.000 -0.000 0.000 -0.000 55 -0.000 -0.000 -0.000 -0.000 56 -0.000 -0.000 -0.000 -0.000 57 0.000 0.000 -0.000 0.000 58 0.000 0.000 -0.000 0.000 59 -0.000 -0.000 0.000 -0.000 60 -0.000 -0.000 0.000 -0.000 61 -0.000 -0.000 0.000 -0.000 62 0.000 0.000 -0.000 0.000 63 0.000 -0.000 0.000 -0.000 64 0.000 -0.000 0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 -0.00 total amount of memory used by VASP MPI-rank0 156086. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 12280. kBytes fftplans : 6527. kBytes grid : 7193. kBytes one-center: 186. kBytes wavefun : 99900. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1164.965 User time (sec): 1020.849 System time (sec): 144.116 Elapsed time (sec): 1166.849 Maximum memory used (kb): 324920. Average memory used (kb): N/A Minor page faults: 168948 Major page faults: 0 Voluntary context switches: 6940