vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 19:28:11 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE W 08Apr2002 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 !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- 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 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 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 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/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So 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= 0.0040 (will be added to EATOM!!) PAW_PBE W 08Apr2002 : energy of atom 2 EATOM= -204.6103 kinetic energy error for atom= 0.0014 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0208 (will be added to EATOM!!) POSCAR: Bi2WO6_1_hb 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 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72 4 3.76 4 3.76 2 3.77 2 3.77 2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72 3 3.76 3 3.76 1 3.77 1 3.77 3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72 2 3.76 2 3.76 4 3.77 4 3.77 4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72 1 3.76 1 3.76 3 3.77 3 3.77 5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72 8 3.76 8 3.76 6 3.77 6 3.77 6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72 7 3.76 7 3.76 5 3.77 5 3.77 7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72 6 3.76 6 3.76 8 3.77 8 3.77 8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72 5 3.76 5 3.76 7 3.77 7 3.77 9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19 10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19 11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19 12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19 13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51 14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51 15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51 16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51 17 0.273 0.672 0.271- 11 1.82 9 2.18 18 0.727 0.172 0.729- 12 1.82 10 2.18 19 0.227 0.172 0.271- 9 1.82 11 2.18 20 0.773 0.672 0.729- 10 1.82 12 2.18 21 0.788 0.731 0.229- 11 1.81 9 2.19 22 0.212 0.231 0.771- 12 1.81 10 2.19 23 0.712 0.231 0.229- 9 1.81 11 2.19 24 0.288 0.731 0.771- 10 1.81 12 2.19 25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53 26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53 27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53 28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53 29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51 30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51 31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51 32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51 33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51 34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51 35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51 36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51 LATTYP: Found a simple orthorhombic cell. ALAT = 5.5161652500 B/A-ratio = 1.0008145931 C/A-ratio = 3.0254883136 Lattice vectors: A1 = ( 5.5161652500, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 5.5206586800, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 16.6890935000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 4 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 . The point group associated with its full space group is C_2v. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 4 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 . The point group associated with its full space group is C_2v. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The magnetic configuration has the point symmetry C_1 . The point group associated with its full space group is C_2v. Subroutine INISYM returns: Found 4 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000 4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 0.333333 0.333333 0.000000 4.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.060428 0.000000 0.000000 2.000000 0.000000 0.060379 0.000000 2.000000 0.060428 0.060379 0.000000 4.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 192 number of dos NEDOS = 301 number of ions NIONS = 36 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 98304 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516 dimension x,y,z NGX = 32 NGY = 32 NGZ = 96 dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192 support grid NGXF= 128 NGYF= 128 NGZF= 384 ions per type = 8 4 24 NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u. NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u. SYSTEM = Bi2WO6_1_hb POSCAR = Bi2WO6_1_hb Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.26 10.26 31.03*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 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 =****** mass= -0.695E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 208.98183.85 16.00 Ionic Valenz ZVAL = 15.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.46 1.30 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 288.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 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 = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 14.12 95.27 Fermi-wavevector in a.u.,A,eV,Ry = 1.354728 2.560064 24.970599 1.835287 Thomas-Fermi vector in A = 2.481875 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 VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase 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 48 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 508.23 direct lattice vectors reciprocal lattice vectors 5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000 0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000 0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372 length of vectors 5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.06042845 0.00000000 0.00000000 0.222 0.00000000 0.06037927 0.00000000 0.222 0.06042845 0.06037927 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.444 position of ions in fractional coordinates (direct lattice) 0.02421955 0.01571353 0.07637496 0.97578045 0.51571353 0.92362504 0.47578045 0.51571353 0.07637496 0.52421955 0.01571353 0.92362504 0.97547160 0.02916148 0.42354869 0.02452840 0.52916148 0.57645131 0.52452840 0.52916148 0.42354869 0.47547160 0.02916148 0.57645131 0.49566784 0.99178006 0.24982232 0.50433216 0.49178006 0.75017768 0.00433216 0.49178006 0.24982232 0.99566784 0.99178006 0.75017768 0.91819907 0.42535573 0.35692415 0.08180093 0.92535573 0.64307585 0.58180093 0.92535573 0.35692415 0.41819907 0.42535573 0.64307585 0.27291264 0.67238895 0.27082566 0.72708736 0.17238895 0.72917434 0.22708736 0.17238895 0.27082566 0.77291264 0.67238895 0.72917434 0.78829765 0.73130895 0.22912121 0.21170235 0.23130895 0.77087879 0.71170235 0.23130895 0.22912121 0.28829765 0.73130895 0.77087879 0.92421944 0.91088329 0.85760333 0.07578056 0.41088329 0.14239667 0.57578056 0.41088329 0.85760333 0.42421944 0.91088329 0.14239667 0.74102221 0.73897949 0.00205425 0.25897779 0.23897949 0.99794575 0.75897779 0.23897949 0.00205425 0.24102221 0.73897949 0.99794575 0.75915617 0.75292853 0.50197967 0.24084383 0.25292853 0.49802033 0.74084383 0.25292853 0.50197967 0.25915617 0.75292853 0.49802033 position of ions in cartesian coordinates (Angst): 0.13359904 0.08674904 1.27462885 5.38256621 2.84707838 15.41446465 2.62448358 2.84707838 1.27462885 2.89168167 0.08674904 15.41446465 5.38086254 0.16099058 7.06864369 0.13530271 2.92131992 9.62044981 2.89338533 2.92131992 7.06864369 2.62277992 0.16099058 9.62044981 2.73418571 5.47527920 4.16930806 2.78197954 2.71494986 12.51978544 0.02389691 2.71494986 4.16930806 5.49226834 5.47527920 12.51978544 5.06493780 2.34824380 5.95674051 0.45122745 5.10857314 10.73235299 3.20931007 5.10857314 5.95674051 2.30685518 2.34824380 10.73235299 1.50543122 3.71202989 4.51983476 4.01073403 0.95170055 12.16925874 1.25265140 0.95170055 4.51983476 4.26351385 3.71202989 12.16925874 4.34838010 4.03730710 3.82382530 1.16778515 1.27697776 12.86526820 3.92586777 1.27697776 3.82382530 1.59029748 4.03730710 12.86526820 5.09814716 5.02867574 14.31262216 0.41801809 2.26834640 2.37647134 3.17610072 2.26834640 14.31262216 2.34006453 5.02867574 2.37647134 4.08760096 4.07965354 0.03428357 1.42856429 1.31932420 16.65480993 4.18664691 1.31932420 0.03428357 1.32951834 4.07965354 16.65480993 4.18763088 4.15666142 8.37758565 1.32853437 1.39633208 8.31150785 4.08661699 1.39633208 8.37758565 1.42954826 4.15666142 8.31150785 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 13672 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 13668 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 13698 maximum and minimum number of plane-waves per node : 13703 13668 maximum number of plane-waves: 13703 maximum index in each direction: IXMAX= 10 IYMAX= 10 IZMAX= 31 IXMIN= -10 IYMIN= -10 IZMIN= -31 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 42 to avoid them WARNING: aliasing errors must be expected set NGY to 42 to avoid them WARNING: aliasing errors must be expected set NGZ to 126 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 79496. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 31703. kBytes fftplans : 2232. kBytes grid : 8987. kBytes one-center: 1119. kBytes wavefun : 5455. kBytes INWAV: cpu time 0.0000: real time 0.0003 Broyden mixing: mesh for mixing (old mesh) NGX = 21 NGY = 21 NGZ = 63 (NGX = 64 NGY = 64 NGZ =192) gives a total of 27783 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 288.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2345 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.222 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 FEWALD: cpu time 0.0028: real time 0.0040 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1116: real time 0.1184 SETDIJ: cpu time 0.1909: real time 0.1922 EDDAV: cpu time 12.8544: real time 12.9359 -------------------------------------------- LOOP: cpu time 13.1599: real time 13.2497 eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3013121E+04 (-0.1525521E+05) number of electron 288.0000000 magnetization 36.0000000 augmentation part 288.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -6918.58324815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 864.59527587 PAW double counting = 22683.20723928 -22253.03658884 entropy T*S EENTRO = -0.01264633 eigenvalues EBANDS = 1194.73225264 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3013.12123780 eV energy without entropy = 3013.13388413 energy(sigma->0) = 3013.12756097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 13.9931: real time 14.0999 -------------------------------------------- LOOP: cpu time 13.9924: real time 14.0993 eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2982216E+04 (-0.2866747E+04) number of electron 288.0000000 magnetization 36.0000000 augmentation part 288.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -6918.58324815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 864.59527587 PAW double counting = 22683.20723928 -22253.03658884 entropy T*S EENTRO = -0.00000003 eigenvalues EBANDS = -1787.49681104 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.90482041 eV energy without entropy = 30.90482044 energy(sigma->0) = 30.90482043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 17.1382: real time 17.2659 -------------------------------------------- LOOP: cpu time 17.1373: real time 17.2650 eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.3341589E+03 (-0.3310116E+03) number of electron 288.0000000 magnetization 36.0000000 augmentation part 288.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -6918.58324815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 864.59527587 PAW double counting = 22683.20723928 -22253.03658884 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2121.65573902 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -303.25410753 eV energy without entropy = -303.25410753 energy(sigma->0) = -303.25410753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 14.7673: real time 14.7970 -------------------------------------------- LOOP: cpu time 14.7674: real time 14.7971 eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.8690336E+01 (-0.8685072E+01) number of electron 288.0000000 magnetization 36.0000000 augmentation part 288.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -6918.58324815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 864.59527587 PAW double counting = 22683.20723928 -22253.03658884 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.34607481 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.94444333 eV energy without entropy = -311.94444333 energy(sigma->0) = -311.94444333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 18.7739: real time 18.8097 CHARGE: cpu time 0.4768: real time 0.4780 MIXING: cpu time 0.0077: real time 0.0078 -------------------------------------------- LOOP: cpu time 19.2568: real time 19.2939 eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2647583E+00 (-0.2647516E+00) number of electron 288.0000007 magnetization 28.8492881 augmentation part 67.9187484 magnetization 29.3908244 Broyden mixing: rms(total) = 0.11002E+02 rms(broyden)= 0.11001E+02 rms(prec ) = 0.11311E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -6918.58324815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 864.59527587 PAW double counting = 22683.20723928 -22253.03658884 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.61083311 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -312.20920163 eV energy without entropy = -312.20920163 energy(sigma->0) = -312.20920163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0975: real time 0.0999 SETDIJ: cpu time 0.1658: real time 0.1661 EDDIAG: cpu time 1.0053: real time 1.0070 RMM-DIIS: cpu time 9.9270: real time 9.9435 ORTHCH: cpu time 0.2747: real time 0.2759 CHARGE: cpu time 0.4686: real time 0.4709 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 11.9464: real time 11.9706 eigenvalue-minimisations : 3565 total energy-change (2. order) : 0.8191038E+02 (-0.3075400E+02) number of electron 288.0000007 magnetization 22.4225529 augmentation part 64.3977558 magnetization 21.1854808 Broyden mixing: rms(total) = 0.35412E+01 rms(broyden)= 0.35405E+01 rms(prec ) = 0.36026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 1.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7329.27287500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 911.47606897 PAW double counting = 25530.17427918 -25086.13573631 entropy T*S EENTRO = -0.00000004 eigenvalues EBANDS = -1698.75951146 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -230.29882134 eV energy without entropy = -230.29882130 energy(sigma->0) = -230.29882132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1062: real time 0.1096 SETDIJ: cpu time 0.1696: real time 0.1698 EDDIAG: cpu time 0.9993: real time 1.0012 RMM-DIIS: cpu time 11.5810: real time 11.6003 ORTHCH: cpu time 0.2977: real time 0.2983 CHARGE: cpu time 0.4774: real time 0.4815 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 13.6378: real time 13.6673 eigenvalue-minimisations : 4132 total energy-change (2. order) : 0.1013917E-01 (-0.1796498E+01) number of electron 288.0000007 magnetization 14.1876614 augmentation part 64.5004553 magnetization 13.1674876 Broyden mixing: rms(total) = 0.27747E+01 rms(broyden)= 0.27746E+01 rms(prec ) = 0.27958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 1.5049 0.6715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7262.93387397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 902.76323264 PAW double counting = 27566.16050751 -27118.48527036 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1760.01223131 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -230.28868217 eV energy without entropy = -230.28868217 energy(sigma->0) = -230.28868217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1097: real time 0.1117 SETDIJ: cpu time 0.1493: real time 0.1495 EDDIAG: cpu time 1.0986: real time 1.1007 RMM-DIIS: cpu time 9.6037: real time 9.6189 ORTHCH: cpu time 0.3334: real time 0.3339 CHARGE: cpu time 0.5152: real time 0.5170 MIXING: cpu time 0.0084: real time 0.0084 -------------------------------------------- LOOP: cpu time 11.8182: real time 11.8401 eigenvalue-minimisations : 3502 total energy-change (2. order) :-0.1581151E+02 (-0.1247657E+01) number of electron 288.0000007 magnetization 9.9586163 augmentation part 64.2870547 magnetization 9.2219214 Broyden mixing: rms(total) = 0.96013E+00 rms(broyden)= 0.96011E+00 rms(prec ) = 0.96462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.4271 0.9328 0.6262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7296.64943586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.79372619 PAW double counting = 30169.68120944 -29719.62680468 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1740.51784025 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -246.10019184 eV energy without entropy = -246.10019184 energy(sigma->0) = -246.10019184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1338: real time 0.1394 SETDIJ: cpu time 0.1623: real time 0.1625 EDDIAG: cpu time 1.0866: real time 1.0886 RMM-DIIS: cpu time 10.3182: real time 10.3750 ORTHCH: cpu time 0.2752: real time 0.2761 CHARGE: cpu time 0.4746: real time 0.4770 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 12.4567: real time 12.5246 eigenvalue-minimisations : 3713 total energy-change (2. order) :-0.1015045E+02 (-0.1100484E+01) number of electron 288.0000007 magnetization 7.4886310 augmentation part 64.2108436 magnetization 6.9985165 Broyden mixing: rms(total) = 0.52339E+00 rms(broyden)= 0.52337E+00 rms(prec ) = 0.53046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.4953 1.3305 0.7749 0.6240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7294.37039099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 895.15906726 PAW double counting = 30885.81381075 -30435.60189909 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1749.47018097 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -256.25063972 eV energy without entropy = -256.25063972 energy(sigma->0) = -256.25063972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1091: real time 0.1114 SETDIJ: cpu time 0.1670: real time 0.1673 EDDIAG: cpu time 1.0091: real time 1.0109 RMM-DIIS: cpu time 10.2209: real time 10.2377 ORTHCH: cpu time 0.2648: real time 0.2654 CHARGE: cpu time 0.4595: real time 0.4617 MIXING: cpu time 0.0080: real time 0.0080 -------------------------------------------- LOOP: cpu time 12.2385: real time 12.2624 eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.5426059E+01 (-0.9296821E+00) number of electron 288.0000007 magnetization 2.3612439 augmentation part 64.2947211 magnetization 2.0625777 Broyden mixing: rms(total) = 0.34990E+00 rms(broyden)= 0.34987E+00 rms(prec ) = 0.35495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 2.7772 2.4467 1.0105 0.7609 0.6333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7271.06121592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 891.80514946 PAW double counting = 30635.89379992 -30186.39795615 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1774.13542957 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -261.67669893 eV energy without entropy = -261.67669893 energy(sigma->0) = -261.67669893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1093: real time 0.1097 SETDIJ: cpu time 0.1654: real time 0.1657 EDDIAG: cpu time 1.0499: real time 1.0517 RMM-DIIS: cpu time 10.7750: real time 10.7927 ORTHCH: cpu time 0.2989: real time 0.2994 CHARGE: cpu time 0.4891: real time 0.4941 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 12.8941: real time 12.9197 eigenvalue-minimisations : 3856 total energy-change (2. order) :-0.1299706E+01 (-0.3236445E+00) number of electron 288.0000007 magnetization 1.1432736 augmentation part 64.4374809 magnetization 1.0697148 Broyden mixing: rms(total) = 0.20377E+00 rms(broyden)= 0.20370E+00 rms(prec ) = 0.21301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 3.3085 2.6729 1.1968 0.7768 0.6159 0.6159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7238.02334081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.22960670 PAW double counting = 30368.38845383 -29918.49745187 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1806.29262583 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -262.97640467 eV energy without entropy = -262.97640467 energy(sigma->0) = -262.97640467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0957: real time 0.0975 SETDIJ: cpu time 0.1628: real time 0.1631 EDDIAG: cpu time 1.0046: real time 1.0064 RMM-DIIS: cpu time 12.0797: real time 12.0998 ORTHCH: cpu time 0.2868: real time 0.2874 CHARGE: cpu time 0.4763: real time 0.4786 MIXING: cpu time 0.0122: real time 0.0122 -------------------------------------------- LOOP: cpu time 14.1182: real time 14.1449 eigenvalue-minimisations : 4222 total energy-change (2. order) :-0.4225903E-01 (-0.2464355E-01) number of electron 288.0000007 magnetization 0.3956388 augmentation part 64.3845608 magnetization 0.3569677 Broyden mixing: rms(total) = 0.92885E-01 rms(broyden)= 0.92870E-01 rms(prec ) = 0.99792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6301 4.4102 2.6502 1.1357 1.1357 0.6715 0.6715 0.7356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7239.90414952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.34372445 PAW double counting = 30288.52858262 -29837.92527414 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1805.28050044 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.01866370 eV energy without entropy = -263.01866370 energy(sigma->0) = -263.01866370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1011: real time 0.1014 SETDIJ: cpu time 0.1658: real time 0.1662 EDDIAG: cpu time 1.0145: real time 1.0163 RMM-DIIS: cpu time 10.6499: real time 10.7074 ORTHCH: cpu time 0.2907: real time 0.2912 CHARGE: cpu time 0.4612: real time 0.4680 MIXING: cpu time 0.0074: real time 0.0074 -------------------------------------------- LOOP: cpu time 12.6907: real time 12.7580 eigenvalue-minimisations : 3791 total energy-change (2. order) :-0.1400242E-01 (-0.6483356E-02) number of electron 288.0000007 magnetization 0.0979946 augmentation part 64.3531486 magnetization 0.0868686 Broyden mixing: rms(total) = 0.41254E-01 rms(broyden)= 0.41245E-01 rms(prec ) = 0.43874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6051 4.8002 2.4834 1.4559 1.2402 0.8403 0.6433 0.6433 0.7340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7243.95037448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.50569023 PAW double counting = 30282.42387356 -29831.56957026 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1801.66123849 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.03266613 eV energy without entropy = -263.03266613 energy(sigma->0) = -263.03266613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1073: real time 0.1112 SETDIJ: cpu time 0.1596: real time 0.1599 EDDIAG: cpu time 1.0052: real time 1.0070 RMM-DIIS: cpu time 11.4162: real time 11.4342 ORTHCH: cpu time 0.2794: real time 0.2800 CHARGE: cpu time 0.4714: real time 0.4734 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 13.4457: real time 13.4724 eigenvalue-minimisations : 3945 total energy-change (2. order) :-0.1525361E-02 (-0.1354673E-02) number of electron 288.0000007 magnetization 0.0265970 augmentation part 64.3419212 magnetization 0.0229305 Broyden mixing: rms(total) = 0.13585E-01 rms(broyden)= 0.13579E-01 rms(prec ) = 0.14891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 4.9437 2.2022 1.8790 1.1905 1.0947 0.7840 0.6699 0.6490 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7247.02220423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.66560500 PAW double counting = 30348.46289733 -29897.60148442 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1798.75795849 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.03419149 eV energy without entropy = -263.03419149 energy(sigma->0) = -263.03419149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1050: real time 0.1063 SETDIJ: cpu time 0.1630: real time 0.1632 EDDIAG: cpu time 1.0049: real time 1.0070 RMM-DIIS: cpu time 12.4539: real time 12.4742 ORTHCH: cpu time 0.2962: real time 0.2970 CHARGE: cpu time 0.4701: real time 0.4723 MIXING: cpu time 0.0072: real time 0.0072 -------------------------------------------- LOOP: cpu time 14.5003: real time 14.5272 eigenvalue-minimisations : 4254 total energy-change (2. order) :-0.1246132E-03 (-0.1736337E-03) number of electron 288.0000007 magnetization 0.0064560 augmentation part 64.3404480 magnetization 0.0055626 Broyden mixing: rms(total) = 0.82417E-02 rms(broyden)= 0.82395E-02 rms(prec ) = 0.88836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 4.9973 2.1801 2.1801 1.5495 0.9791 0.9791 0.7178 0.7178 0.6370 0.6370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7247.73429476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.70178292 PAW double counting = 30368.07030776 -29917.26615975 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1798.02490559 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.03431610 eV energy without entropy = -263.03431610 energy(sigma->0) = -263.03431610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1018: real time 0.1022 SETDIJ: cpu time 0.1646: real time 0.1650 EDDIAG: cpu time 1.0181: real time 1.0199 RMM-DIIS: cpu time 10.1058: real time 10.1581 ORTHCH: cpu time 0.2765: real time 0.2772 CHARGE: cpu time 0.4665: real time 0.4687 MIXING: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 12.1406: real time 12.1984 eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.2117886E-03 (-0.4459370E-04) number of electron 288.0000007 magnetization 0.0021149 augmentation part 64.3398829 magnetization 0.0022606 Broyden mixing: rms(total) = 0.30485E-02 rms(broyden)= 0.30448E-02 rms(prec ) = 0.32863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 5.0190 2.3606 2.3606 1.6362 1.0813 1.0813 0.8013 0.7527 0.6370 0.6370 0.6550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.25252722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.72134769 PAW double counting = 30374.22389222 -29923.48171474 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.46447915 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.03452789 eV energy without entropy = -263.03452789 energy(sigma->0) = -263.03452789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1050: real time 0.1068 SETDIJ: cpu time 0.1584: real time 0.1641 EDDIAG: cpu time 1.0117: real time 1.0149 RMM-DIIS: cpu time 9.5221: real time 9.5769 ORTHCH: cpu time 0.2679: real time 0.2695 CHARGE: cpu time 0.4659: real time 0.4716 MIXING: cpu time 0.0076: real time 0.0076 -------------------------------------------- LOOP: cpu time 11.5386: real time 11.6114 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.5169037E-04 (-0.1232536E-04) number of electron 288.0000007 magnetization 0.0000758 augmentation part 64.3397126 magnetization -0.0001643 Broyden mixing: rms(total) = 0.12828E-02 rms(broyden)= 0.12749E-02 rms(prec ) = 0.13671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 5.0316 2.2935 2.2935 2.1394 1.3109 1.0171 1.0171 0.7343 0.7343 0.6369 0.6369 0.6401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.44481225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73192943 PAW double counting = 30376.43510691 -29925.71438863 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.26136835 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.03457958 eV energy without entropy = -263.03457958 energy(sigma->0) = -263.03457958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0953: real time 0.0973 SETDIJ: cpu time 0.1636: real time 0.1639 EDDIAG: cpu time 1.0043: real time 1.0075 RMM-DIIS: cpu time 7.9057: real time 7.9476 ORTHCH: cpu time 0.2691: real time 0.2695 -------------------------------------------- LOOP: cpu time 9.4403: real time 9.4883 eigenvalue-minimisations : 2686 total energy-change (2. order) :-0.4584024E-05 (-0.1512106E-05) number of electron 288.0000007 magnetization 0.0000758 augmentation part 64.3397126 magnetization -0.0001643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.26457956 Ewald energy TEWEN = -20534.67687663 -Hartree energ DENC = -7248.39738391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 889.73002997 PAW double counting = 30375.68877527 -29924.96901965 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -1797.30593916 atomic energy EATOM = 26868.63125038 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.03458416 eV energy without entropy = -263.03458416 energy(sigma->0) = -263.03458416 -------------------------------------------------------------------------------------------------------- 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) 1-105.4074 2-105.4074 3-105.4074 4-105.4074 5-105.3713 6-105.3713 7-105.3713 8-105.3713 9 -42.0630 10 -42.0630 11 -42.0630 12 -42.0630 13 -69.4571 14 -69.4571 15 -69.4571 16 -69.4571 17 -70.0806 18 -70.0806 19 -70.0806 20 -70.0806 21 -70.1362 22 -70.1362 23 -70.1362 24 -70.1362 25 -69.4276 26 -69.4276 27 -69.4276 28 -69.4276 29 -69.4710 30 -69.4710 31 -69.4710 32 -69.4710 33 -69.4300 34 -69.4300 35 -69.4300 36 -69.4300 E-fermi : 4.7238 XC(G=0): -10.6827 alpha+bet :-11.5096 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -17.4804 1.00000 2 -17.4791 1.00000 3 -17.4722 1.00000 4 -17.4469 1.00000 5 -17.4402 1.00000 6 -17.4390 1.00000 7 -17.2896 1.00000 8 -17.2842 1.00000 9 -17.2815 1.00000 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-------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2973: real time 0.2990 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 266.5046: real time 269.2147 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 20.5 % volume of typ 2: 7.2 % volume of typ 3: 7.7 % total charge # of ion s p d tot ------------------------------------------ 1 1.535 0.828 9.958 12.322 2 1.535 0.828 9.958 12.321 3 1.535 0.828 9.958 12.321 4 1.535 0.828 9.958 12.322 5 1.537 0.827 9.959 12.322 6 1.536 0.828 9.959 12.322 7 1.536 0.828 9.959 12.322 8 1.537 0.827 9.959 12.322 9 0.315 0.390 2.715 3.420 10 0.315 0.389 2.714 3.419 11 0.315 0.389 2.714 3.419 12 0.315 0.390 2.715 3.420 13 1.270 2.813 0.004 4.087 14 1.270 2.815 0.004 4.089 15 1.270 2.815 0.004 4.089 16 1.270 2.813 0.004 4.087 17 1.266 2.831 0.005 4.102 18 1.262 2.854 0.005 4.121 19 1.262 2.854 0.005 4.121 20 1.266 2.831 0.005 4.102 21 1.263 2.849 0.005 4.117 22 1.267 2.828 0.005 4.100 23 1.267 2.828 0.005 4.100 24 1.263 2.849 0.005 4.117 25 1.270 2.812 0.004 4.086 26 1.270 2.814 0.004 4.088 27 1.270 2.814 0.004 4.088 28 1.270 2.812 0.004 4.086 29 1.272 2.802 0.003 4.077 30 1.272 2.801 0.003 4.076 31 1.272 2.801 0.003 4.076 32 1.272 2.802 0.003 4.077 33 1.272 2.802 0.003 4.076 34 1.272 2.802 0.003 4.076 35 1.272 2.802 0.003 4.076 36 1.272 2.802 0.003 4.076 -------------------------------------------------- tot 44.00 75.82 90.63 210.45 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 -------------------------------------------------- tot -0.00 -0.00 0.00 -0.00 total amount of memory used by VASP MPI-rank0 79496. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 31703. kBytes fftplans : 2232. kBytes grid : 8987. kBytes one-center: 1119. kBytes wavefun : 5455. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 277.926 User time (sec): 272.435 System time (sec): 5.491 Elapsed time (sec): 281.444 Maximum memory used (kb): 194312. Average memory used (kb): 0. Minor page faults: 72818 Major page faults: 3 Voluntary context switches: 1769