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 20:59:34 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 LHFCALC = .TRUE. HFSCREEN = 0.2 PRECFOCK = Normal ALGO = All TIME = 0.4 LMAXFOCK = 4 NKREDX = 1 NKREDY = 1 NKREDZ = 1 IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 2.310 VDW_A1 = 0.383 VDW_A2 = 5.685 ISPIN = 2 INIWAV = 1 ISTART = 1 NBANDS = 480 ICHARG = 0 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 Subroutine IBZKPT_HF returns following result: ============================================== Found 4 k-points in 1st BZ the following 4 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 0.25000000 1 t-inv F 0.500000 0.000000 0.000000 0.25000000 2 t-inv F 0.000000 0.500000 0.000000 0.25000000 3 t-inv F 0.500000 0.500000 0.000000 0.25000000 4 t-inv F -------------------------------------------------------------------------------------------------------- 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 = 0 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 = 3 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 EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP LHFCALC = T Hartree Fock is set to LSYMGRAD= F symmetrize gradient (conserves proper symmetry) PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility) LRHFCALC= F long range Hartree Fock LRSCOR = F long range correlation only (use DFT for short range part) LTHOMAS = F Thomas Fermi screening in HF LMODELHF= F short range full HF, long range fraction AEXX FOCKCORR= 1 mode to apply convergence corrections LFOCKACE= T use Adeptively-Compressed-Exchange operator ENCUT4O = -1.0 cutoff for four orbital integrals eV LMAXFOCK= 4 L truncation for augmentation on plane wave grid LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration LFOCKAEDFT= F apply the AE augmentation even for DFT NKREDX = 1 reduce k-point grid by NKREDY = 1 reduce k-point grid by NKREDZ = 1 reduce k-point grid by SHIFTRED= F shift reduced grid of Gamma HFKIDENT= F idential grid for each k-point ODDONLY = F use only odd q-grid points EVENONLY= F use only even q-grid points HFALPHA = -1.0000 decay constant for conv. correction MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion AEXX = 0.2500 exact exchange contribution HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) HFRCUT = 0.0000 spherical cutoff for potential kernel ALDAX = 0.7500 LDA exchange part AGGAX = 0.7500 GGA exchange part ALDAC = 1.0000 LDA correlation AGGAC = 1.0000 GGA correlation ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel NBANDSGWLOW= 1 first orbital included in HF term NBLOCK_FOCK= 64 blocking factor in FOCK_ACC 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) Radii for the augmentation spheres in the non-local exchange for species 1 augmentation radius 1.357 (default was 1.086) energy cutoff for augmentation 1600.0 for species 2 augmentation radius 1.478 (default was 1.182) energy cutoff for augmentation 1600.0 for species 3 augmentation radius 0.902 (default was 0.722) energy cutoff for augmentation 1600.0 real space projection operators: total allocation : 8056.77 KBytes max/ min on nodes : 918.94 423.67 Maximum index for augmentation-charges in exchange 261 SETUP_FOCK is finished total amount of memory used by VASP MPI-rank0 160343. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 12280. kBytes fftplans : 7537. kBytes grid : 7193. kBytes one-center: 186. kBytes HF : 129. kBytes nonlr-proj: 3118. 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 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) :-0.6311365E+03 (-0.1668998E+01) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.7669751 magnetization -0.0000010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286938.24133232 -exchange EXHF = 1778.99837594 -V(xc)+E(xc) XCENC = 1983.73903353 PAW double counting = 78619.42189232 -77947.03444840 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11635.62429933 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -631.13654284 eV energy without entropy = -631.13654284 energy(sigma->0) = -631.13654284 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1680357E+01 (-0.8084976E+00) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.6184930 magnetization 0.0000001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286958.11166963 -exchange EXHF = 1783.06155109 -V(xc)+E(xc) XCENC = 1985.38064440 PAW double counting = 79969.07320432 -79285.72709672 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11634.09776822 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -632.81689934 eV energy without entropy = -632.81689934 energy(sigma->0) = -632.81689934 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8080812E+00 (-0.1491393E+00) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.5990621 magnetization 0.0000001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286914.00966251 -exchange EXHF = 1783.39925496 -V(xc)+E(xc) XCENC = 1983.64025911 PAW double counting = 80648.18923828 -79965.51268537 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11676.93562042 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -633.62498052 eV energy without entropy = -633.62498052 energy(sigma->0) = -633.62498052 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1487129E+00 (-0.1279450E+00) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.6948386 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286925.36560724 -exchange EXHF = 1783.98347139 -V(xc)+E(xc) XCENC = 1983.77050967 PAW double counting = 80675.77935271 -79993.54259203 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11666.00306334 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -633.77369341 eV energy without entropy = -633.77369341 energy(sigma->0) = -633.77369341 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1274822E+00 (-0.5724282E-01) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.8094085 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286954.97009780 -exchange EXHF = 1785.03007008 -V(xc)+E(xc) XCENC = 1984.46206346 PAW double counting = 80603.59260547 -79921.68530126 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11637.93475098 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -633.90117560 eV energy without entropy = -633.90117560 energy(sigma->0) = -633.90117560 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5715249E-01 (-0.2935082E-01) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.8803397 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286972.24691022 -exchange EXHF = 1785.64968921 -V(xc)+E(xc) XCENC = 1984.95537576 PAW double counting = 80512.39096918 -79830.53964017 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11621.77204727 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -633.95832808 eV energy without entropy = -633.95832808 energy(sigma->0) = -633.95832808 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2933580E-01 (-0.1514855E-01) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9017259 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286974.88629970 -exchange EXHF = 1785.87406721 -V(xc)+E(xc) XCENC = 1985.10933566 PAW double counting = 80431.56436827 -79749.71550562 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11619.53786514 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -633.98766388 eV energy without entropy = -633.98766388 energy(sigma->0) = -633.98766388 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1513534E-01 (-0.6357982E-02) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9160786 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286969.97311047 -exchange EXHF = 1785.83400241 -V(xc)+E(xc) XCENC = 1985.02052347 PAW double counting = 80386.75144484 -79704.91396196 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11624.32593293 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.00279923 eV energy without entropy = -634.00279923 energy(sigma->0) = -634.00279923 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6354232E-02 (-0.3154657E-02) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9368850 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.29841077 -exchange EXHF = 1785.77226289 -V(xc)+E(xc) XCENC = 1984.94711712 PAW double counting = 80378.43371891 -79696.55921111 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11625.90886592 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.00915346 eV energy without entropy = -634.00915346 energy(sigma->0) = -634.00915346 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3154798E-02 (-0.1563257E-02) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9510994 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286969.85641576 -exchange EXHF = 1785.77043740 -V(xc)+E(xc) XCENC = 1984.95220567 PAW double counting = 80385.69753451 -79703.76995109 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11624.41035440 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01230826 eV energy without entropy = -634.01230826 energy(sigma->0) = -634.01230826 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1562960E-02 (-0.6398738E-03) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9542994 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286970.55534463 -exchange EXHF = 1785.78802286 -V(xc)+E(xc) XCENC = 1984.97479092 PAW double counting = 80398.31698906 -79716.37445087 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11623.76811399 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01387122 eV energy without entropy = -634.01387122 energy(sigma->0) = -634.01387122 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6399236E-03 (-0.2679490E-03) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9546771 magnetization 0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286969.38366754 -exchange EXHF = 1785.78371142 -V(xc)+E(xc) XCENC = 1984.96983297 PAW double counting = 80409.19791345 -79727.28118469 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11624.90535217 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01451114 eV energy without entropy = -634.01451114 energy(sigma->0) = -634.01451114 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2679793E-03 (-0.1111029E-03) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9551971 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.18729959 -exchange EXHF = 1785.76988316 -V(xc)+E(xc) XCENC = 1984.95541696 PAW double counting = 80415.78675798 -79733.89537424 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.04839881 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01477912 eV energy without entropy = -634.01477912 energy(sigma->0) = -634.01477912 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1111858E-03 (-0.4518128E-04) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9556982 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286967.81503514 -exchange EXHF = 1785.76420271 -V(xc)+E(xc) XCENC = 1984.94974399 PAW double counting = 80417.83552495 -79735.95795927 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.39560297 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01489031 eV energy without entropy = -634.01489031 energy(sigma->0) = -634.01489031 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4513720E-04 (-0.1886032E-04) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9557372 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286967.91002572 -exchange EXHF = 1785.76600099 -V(xc)+E(xc) XCENC = 1984.95131057 PAW double counting = 80417.20795186 -79735.33812507 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.29628349 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01493544 eV energy without entropy = -634.01493544 energy(sigma->0) = -634.01493544 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1885157E-04 (-0.8350099E-05) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9555896 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286967.99291220 -exchange EXHF = 1785.76797864 -V(xc)+E(xc) XCENC = 1984.95287591 PAW double counting = 80415.97932591 -79734.11596425 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.21049372 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01495429 eV energy without entropy = -634.01495429 energy(sigma->0) = -634.01495429 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8365183E-05 (-0.3443406E-05) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9554459 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286967.97978643 -exchange EXHF = 1785.76808855 -V(xc)+E(xc) XCENC = 1984.95279441 PAW double counting = 80415.06665431 -79733.20795029 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.21899864 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496266 eV energy without entropy = -634.01496266 energy(sigma->0) = -634.01496266 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3451612E-05 (-0.1324580E-05) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9553140 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286967.96943882 -exchange EXHF = 1785.76769163 -V(xc)+E(xc) XCENC = 1984.95238605 PAW double counting = 80414.62555755 -79732.76895907 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.22643888 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496611 eV energy without entropy = -634.01496611 energy(sigma->0) = -634.01496611 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1317792E-05 (-0.5007659E-06) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9552070 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.00080126 -exchange EXHF = 1785.76778271 -V(xc)+E(xc) XCENC = 1984.95244990 PAW double counting = 80414.42502854 -79732.56913559 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.19452715 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496743 eV energy without entropy = -634.01496743 energy(sigma->0) = -634.01496743 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4844042E-06 (-0.1932444E-06) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9551453 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.03633080 -exchange EXHF = 1785.76800838 -V(xc)+E(xc) XCENC = 1984.95264429 PAW double counting = 80414.31834092 -79732.46266475 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.15920138 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496791 eV energy without entropy = -634.01496791 energy(sigma->0) = -634.01496791 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1748995E-06 (-0.9743707E-07) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9551337 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.05542975 -exchange EXHF = 1785.76811550 -V(xc)+E(xc) XCENC = 1984.95274951 PAW double counting = 80414.26035879 -79732.40467373 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.14032382 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496809 eV energy without entropy = -634.01496809 energy(sigma->0) = -634.01496809 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1019216E-06 (-0.4331543E-07) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9551136 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.05821006 -exchange EXHF = 1785.76811460 -V(xc)+E(xc) XCENC = 1984.95277312 PAW double counting = 80414.24283457 -79732.38696096 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.13775488 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496819 eV energy without entropy = -634.01496819 energy(sigma->0) = -634.01496819 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3981404E-07 (-0.1518435E-07) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9551024 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.06284966 -exchange EXHF = 1785.76814030 -V(xc)+E(xc) XCENC = 1984.95280789 PAW double counting = 80414.22906533 -79732.37308147 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.13328605 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496823 eV energy without entropy = -634.01496823 energy(sigma->0) = -634.01496823 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1194712E-07 (-0.1423446E-07) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9550927 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.06532918 -exchange EXHF = 1785.76815497 -V(xc)+E(xc) XCENC = 1984.95282134 PAW double counting = 80414.22537786 -79732.36938567 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.13084299 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496824 eV energy without entropy = -634.01496824 energy(sigma->0) = -634.01496824 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1580338E-07 (-0.7908926E-08) number of electron 640.0000017 magnetization 0.0000000 augmentation part 158.9550863 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.06764154 -exchange EXHF = 1785.76815977 -V(xc)+E(xc) XCENC = 1984.95282989 PAW double counting = 80414.22015675 -79732.36414332 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.12856523 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496826 eV energy without entropy = -634.01496826 energy(sigma->0) = -634.01496826 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7217750E-08 (-0.6447054E-08) number of electron 640.0000017 magnetization -0.0000000 augmentation part 158.9550820 magnetization -0.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.77837239 Ewald energy TEWEN = 225674.38504968 -Hartree energ DENC = -286968.06852603 -exchange EXHF = 1785.76815740 -V(xc)+E(xc) XCENC = 1984.95283138 PAW double counting = 80414.21665744 -79732.36064611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11626.12768027 atomic energy EATOM = 66845.44081335 --------------------------------------------------- free energy TOTEN = -634.01496827 eV energy without entropy = -634.01496827 energy(sigma->0) = -634.01496827 exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.6766 average (electrostatic) potential at core the test charge radii are 1.0856 1.1823 0.7215 (the norm of the test charge is 1.0000) 1-105.9036 2-105.9023 3-105.8916 4-105.8878 5-105.9037 6-105.9021 7-105.8876 8-105.8904 9-105.9036 10-105.9023 11-105.8916 12-105.8878 13-105.9037 14-105.9021 15-105.8876 16-105.8904 17 -69.6252 18 -69.6265 19 -69.6317 20 -69.6325 21 -69.6252 22 -69.6265 23 -69.6317 24 -69.6325 25 -69.9355 26 -69.9300 27 -70.3426 28 -70.3453 29 -70.3864 30 -70.3878 31 -69.6691 32 -69.6666 33 -69.1597 34 -69.1595 35 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0.891E+02 0.137E+03 0.451E+03 -.107E+02 -.145E+02 -.220E+01 0.772E+02 -.120E+03 -.448E+03 -.891E+02 0.136E+03 0.451E+03 0.107E+02 -.144E+02 -.215E+01 0.237E+02 0.998E+02 -.832E+03 -.280E+02 -.113E+03 0.851E+03 0.400E+01 0.120E+02 -.170E+02 -.237E+02 0.999E+02 -.832E+03 0.281E+02 -.113E+03 0.851E+03 -.400E+01 0.120E+02 -.170E+02 0.111E+03 0.743E+02 -.157E+04 -.123E+03 -.850E+02 0.158E+04 0.102E+02 0.962E+01 -.998E+01 -.111E+03 0.744E+02 -.157E+04 0.122E+03 -.852E+02 0.158E+04 -.102E+02 0.962E+01 -.998E+01 0.124E+03 0.795E+02 0.155E+04 -.135E+03 -.909E+02 -.156E+04 0.102E+02 0.102E+02 0.870E+01 -.124E+03 0.795E+02 0.155E+04 0.135E+03 -.909E+02 -.156E+04 -.102E+02 0.102E+02 0.870E+01 ----------------------------------------------------------------------------------------------- 0.253E-01 -.445E+02 -.615E+01 0.114E-12 -.597E-12 0.455E-12 -.713E-01 0.269E+02 0.568E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.51814 2.41720 7.01350 0.639641 -0.415525 -0.076576 2.57971 5.10326 7.01348 -0.635398 -0.409943 -0.076703 10.67417 3.47872 1.02090 -0.659251 -0.274099 0.108556 2.82205 0.79232 1.02028 0.692300 -0.254888 0.167786 0.11947 2.41695 7.01312 0.670450 -0.398705 -0.038328 7.97844 5.10321 7.01315 -0.664435 -0.395858 -0.037427 5.27567 3.47852 1.02044 -0.684833 -0.251007 0.169289 8.22089 0.79248 1.02063 0.660250 -0.277217 0.107035 5.51814 7.78970 7.01350 0.639641 -0.415525 -0.076576 2.57971 10.47576 7.01348 -0.635398 -0.409943 -0.076703 10.67417 8.85122 1.02090 -0.659251 -0.274099 0.108556 2.82205 6.16482 1.02028 0.692300 -0.254888 0.167786 0.11947 7.78945 7.01312 0.670450 -0.398705 -0.038328 7.97844 10.47571 7.01315 -0.664435 -0.395858 -0.037427 5.27567 8.85102 1.02044 -0.684833 -0.251007 0.169289 8.22089 6.16498 1.02063 0.660250 -0.277217 0.107035 2.85096 2.89278 4.04158 -0.202668 -0.042661 -0.023998 5.24694 0.20672 4.04195 0.197164 -0.046040 -0.048368 8.25120 2.89158 4.04143 -0.402176 0.108427 -0.020654 10.64408 0.20592 4.04132 0.370355 0.073023 -0.004051 2.85096 8.26528 4.04158 -0.202668 -0.042661 -0.023998 5.24694 5.57922 4.04195 0.197164 -0.046040 -0.048368 8.25120 8.26408 4.04143 -0.402176 0.108427 -0.020654 10.64408 5.57842 4.04132 0.370355 0.073023 -0.004051 0.95132 5.17643 2.68810 -0.694149 0.186237 0.856533 1.74786 2.49020 2.68761 0.670838 0.188110 0.847982 3.79621 0.86324 3.08740 0.403882 -0.195339 0.205938 4.30116 3.54924 3.08780 -0.383479 -0.192547 0.200630 0.61174 1.61762 4.92815 -0.429713 -0.564095 -0.184140 2.08774 4.30349 4.92813 0.448576 -0.560414 -0.155307 4.80233 4.48742 5.42514 0.248475 0.598757 -0.937919 3.29582 1.80094 5.42501 -0.242769 0.604556 -0.940895 0.70449 0.47976 7.60049 0.348636 0.313315 -0.279651 1.99490 3.16600 7.60059 -0.356808 0.307059 -0.281221 3.35190 4.20616 0.48793 0.336528 0.344533 0.278235 4.74592 1.51999 0.48804 -0.349923 0.331431 0.276971 6.34993 5.17639 2.68765 -0.690112 0.191171 0.857193 7.14638 2.49011 2.68761 0.691783 0.186420 0.866922 9.19454 0.86363 3.08766 0.417221 -0.257734 0.157213 9.69994 3.54991 3.08805 -0.394324 -0.255287 0.156559 6.01039 1.61740 4.92793 -0.446900 -0.554933 -0.149454 7.48625 4.30390 4.92836 0.438065 -0.579285 -0.190160 10.20069 4.48761 5.42470 0.258946 0.597629 -0.913167 8.69454 1.80120 5.42437 -0.246761 0.590870 -0.900862 6.10313 0.47966 7.60054 0.351579 0.315505 -0.281636 7.39354 3.16609 7.60041 -0.351787 0.306709 -0.278973 8.75062 4.20613 0.48783 0.337452 0.346087 0.281354 10.14449 1.51993 0.48786 -0.346654 0.335739 0.281295 0.95132 10.54893 2.68810 -0.694149 0.186237 0.856533 1.74786 7.86270 2.68761 0.670838 0.188110 0.847982 3.79621 6.23574 3.08740 0.403882 -0.195339 0.205938 4.30116 8.92174 3.08780 -0.383479 -0.192547 0.200630 0.61174 6.99012 4.92815 -0.429713 -0.564095 -0.184140 2.08774 9.67599 4.92813 0.448576 -0.560414 -0.155307 4.80233 9.85992 5.42514 0.248475 0.598757 -0.937919 3.29582 7.17344 5.42501 -0.242769 0.604556 -0.940895 0.70449 5.85226 7.60049 0.348636 0.313315 -0.279651 1.99490 8.53850 7.60059 -0.356808 0.307059 -0.281221 3.35190 9.57866 0.48793 0.336528 0.344533 0.278235 4.74592 6.89249 0.48804 -0.349923 0.331431 0.276971 6.34993 10.54889 2.68765 -0.690112 0.191171 0.857193 7.14638 7.86261 2.68761 0.691783 0.186420 0.866922 9.19454 6.23613 3.08766 0.417221 -0.257734 0.157213 9.69994 8.92241 3.08805 -0.394324 -0.255287 0.156559 6.01039 6.98990 4.92793 -0.446900 -0.554933 -0.149454 7.48625 9.67640 4.92836 0.438065 -0.579285 -0.190160 10.20069 9.86011 5.42470 0.258946 0.597629 -0.913167 8.69454 7.17370 5.42437 -0.246761 0.590870 -0.900862 6.10313 5.85216 7.60054 0.351579 0.315505 -0.281636 7.39354 8.53859 7.60041 -0.351787 0.306709 -0.278973 8.75062 9.57863 0.48783 0.337452 0.346087 0.281354 10.14449 6.89243 0.48786 -0.346654 0.335739 0.281295 ----------------------------------------------------------------------------------- total drift: -0.090228 -0.001750 -0.064317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -649.9561360408 eV energy without entropy= -649.9561360408 energy(sigma->0) = -649.95613604 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.481 0.909 9.980 12.370 2 1.481 0.909 9.981 12.370 3 1.482 0.902 9.984 12.367 4 1.481 0.902 9.984 12.367 5 1.481 0.909 9.980 12.370 6 1.481 0.909 9.981 12.370 7 1.482 0.902 9.984 12.367 8 1.482 0.902 9.984 12.367 9 1.481 0.909 9.980 12.370 10 1.481 0.909 9.981 12.370 11 1.482 0.902 9.984 12.367 12 1.481 0.902 9.984 12.367 13 1.481 0.909 9.980 12.370 14 1.481 0.909 9.981 12.370 15 1.482 0.902 9.984 12.367 16 1.482 0.902 9.984 12.367 17 2.258 6.199 2.691 11.148 18 2.258 6.199 2.691 11.147 19 2.258 6.199 2.691 11.147 20 2.258 6.199 2.691 11.147 21 2.258 6.199 2.691 11.148 22 2.258 6.199 2.691 11.147 23 2.258 6.199 2.691 11.147 24 2.258 6.199 2.691 11.147 25 1.279 2.826 0.008 4.113 26 1.279 2.826 0.008 4.113 27 1.264 2.856 0.005 4.125 28 1.264 2.856 0.005 4.126 29 1.270 2.838 0.006 4.114 30 1.270 2.838 0.006 4.115 31 1.276 2.825 0.007 4.107 32 1.276 2.825 0.007 4.107 33 1.274 2.793 0.003 4.070 34 1.274 2.792 0.003 4.070 35 1.274 2.791 0.003 4.069 36 1.274 2.792 0.003 4.069 37 1.279 2.826 0.008 4.113 38 1.279 2.826 0.008 4.112 39 1.264 2.856 0.005 4.126 40 1.264 2.856 0.005 4.126 41 1.270 2.838 0.006 4.115 42 1.270 2.838 0.006 4.114 43 1.276 2.825 0.007 4.107 44 1.276 2.825 0.007 4.108 45 1.274 2.792 0.003 4.070 46 1.274 2.793 0.003 4.070 47 1.274 2.791 0.003 4.069 48 1.274 2.791 0.003 4.069 49 1.279 2.826 0.008 4.113 50 1.279 2.826 0.008 4.113 51 1.264 2.856 0.005 4.125 52 1.264 2.856 0.005 4.126 53 1.270 2.838 0.006 4.114 54 1.270 2.838 0.006 4.115 55 1.276 2.825 0.007 4.107 56 1.276 2.825 0.007 4.107 57 1.274 2.793 0.003 4.070 58 1.274 2.792 0.003 4.070 59 1.274 2.791 0.003 4.069 60 1.274 2.792 0.003 4.069 61 1.279 2.826 0.008 4.113 62 1.279 2.826 0.008 4.112 63 1.264 2.856 0.005 4.126 64 1.264 2.856 0.005 4.126 65 1.270 2.838 0.006 4.115 66 1.270 2.838 0.006 4.114 67 1.276 2.825 0.007 4.107 68 1.276 2.825 0.007 4.108 69 1.274 2.792 0.003 4.070 70 1.274 2.793 0.003 4.070 71 1.274 2.791 0.003 4.069 72 1.274 2.791 0.003 4.069 -------------------------------------------------- tot 102.85 199.51 181.50 483.87 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 255019. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 12280. kBytes fftplans : 7537. kBytes grid : 7193. kBytes one-center: 186. kBytes HF : 129. kBytes nonlr-proj: 22558. kBytes wavefun : 99900. kBytes fock_wrk : 75236. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 382351.188 User time (sec): 376196.354 System time (sec): 6154.838 Elapsed time (sec): 382671.750 Maximum memory used (kb): 595652. Average memory used (kb): N/A Minor page faults: 54002521 Major page faults: 9 Voluntary context switches: 47218