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 11:50:30 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_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 !!! | | | | 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_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/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_sv 04Sep2015 : energy of atom 2 EATOM=-1865.5791 kinetic energy error for atom= 0.0026 (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_sp 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= 256 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_sp POSCAR = Bi2WO6_1_sp 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 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 = 320.0000 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 = 0.98E-08 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 = 1.403151 2.651572 26.787609 1.968834 Thomas-Fermi vector in A = 2.525842 Write flags LWAVE = F 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 96 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 81315. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 31703. kBytes fftplans : 2232. kBytes grid : 8987. kBytes one-center: 1119. kBytes wavefun : 7274. kBytes INWAV: cpu time 0.0000: real time 0.0002 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 320.0000000 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 0.0027: real time 0.0036 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1113: real time 0.1193 SETDIJ: cpu time 0.1913: real time 0.1914 EDDAV: cpu time 17.6457: real time 17.6851 -------------------------------------------- LOOP: cpu time 17.9514: real time 17.9990 eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.3618385E+04 (-0.1690056E+05) number of electron 320.0000000 magnetization 36.0000000 augmentation part 320.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8177.65526825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1288.42180910 PAW double counting = 27569.65103807 -27285.99562387 entropy T*S EENTRO = -0.00597679 eigenvalues EBANDS = 675.06505908 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3618.38497954 eV energy without entropy = 3618.39095633 energy(sigma->0) = 3618.38796794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 17.3716: real time 17.3931 -------------------------------------------- LOOP: cpu time 17.3701: real time 17.3915 eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.3539297E+04 (-0.3345890E+04) number of electron 320.0000000 magnetization 36.0000000 augmentation part 320.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8177.65526825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1288.42180910 PAW double counting = 27569.65103807 -27285.99562387 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2864.23759918 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 79.08829807 eV energy without entropy = 79.08829807 energy(sigma->0) = 79.08829807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 21.4415: real time 21.4573 -------------------------------------------- LOOP: cpu time 21.4413: real time 21.4571 eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3786611E+03 (-0.3719015E+03) number of electron 320.0000000 magnetization 36.0000000 augmentation part 320.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8177.65526825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1288.42180910 PAW double counting = 27569.65103807 -27285.99562387 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3242.89871075 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -299.57281350 eV energy without entropy = -299.57281350 energy(sigma->0) = -299.57281350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 19.2696: real time 19.2746 -------------------------------------------- LOOP: cpu time 19.2698: real time 19.2747 eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1176362E+02 (-0.1175236E+02) number of electron 320.0000000 magnetization 36.0000000 augmentation part 320.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8177.65526825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1288.42180910 PAW double counting = 27569.65103807 -27285.99562387 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3254.66233177 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.33643452 eV energy without entropy = -311.33643452 energy(sigma->0) = -311.33643452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 25.2769: real time 25.2776 CHARGE: cpu time 0.4802: real time 0.4810 MIXING: cpu time 0.0082: real time 0.0083 -------------------------------------------- LOOP: cpu time 25.7637: real time 25.7652 eigenvalue-minimisations : 6208 total energy-change (2. order) :-0.3220383E+00 (-0.3220293E+00) number of electron 320.0000009 magnetization 28.8492881 augmentation part 81.9670066 magnetization 29.4091310 Broyden mixing: rms(total) = 0.10194E+02 rms(broyden)= 0.10194E+02 rms(prec ) = 0.10523E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8177.65526825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1288.42180910 PAW double counting = 27569.65103807 -27285.99562387 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3254.98437009 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -311.65847284 eV energy without entropy = -311.65847284 energy(sigma->0) = -311.65847284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1159: real time 0.1169 SETDIJ: cpu time 0.1663: real time 0.1663 EDDIAG: cpu time 1.5180: real time 1.5181 RMM-DIIS: cpu time 13.0167: real time 13.0170 ORTHCH: cpu time 0.4807: real time 0.4819 CHARGE: cpu time 0.4512: real time 0.4529 MIXING: cpu time 0.0128: real time 0.0128 -------------------------------------------- LOOP: cpu time 15.7617: real time 15.7659 eigenvalue-minimisations : 5116 total energy-change (2. order) : 0.7997099E+02 (-0.2172147E+02) number of electron 320.0000008 magnetization 22.9462670 augmentation part 78.8281406 magnetization 21.6679156 Broyden mixing: rms(total) = 0.28910E+01 rms(broyden)= 0.28900E+01 rms(prec ) = 0.29872E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 1.0375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8405.61593068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1324.83455090 PAW double counting = 31829.60943033 -31548.95861680 entropy T*S EENTRO = -0.00000764 eigenvalues EBANDS = -2980.46084616 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -231.68747785 eV energy without entropy = -231.68747021 energy(sigma->0) = -231.68747403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1346: real time 0.1394 SETDIJ: cpu time 0.1434: real time 0.1434 EDDIAG: cpu time 1.7160: real time 1.7176 RMM-DIIS: cpu time 13.8039: real time 13.8038 ORTHCH: cpu time 0.5927: real time 0.5927 CHARGE: cpu time 0.4745: real time 0.4761 MIXING: cpu time 0.0077: real time 0.0077 -------------------------------------------- LOOP: cpu time 16.8728: real time 16.8807 eigenvalue-minimisations : 5558 total energy-change (2. order) : 0.2904010E+01 (-0.1453189E+01) number of electron 320.0000009 magnetization 15.0957505 augmentation part 79.0135204 magnetization 14.0405827 Broyden mixing: rms(total) = 0.25813E+01 rms(broyden)= 0.25813E+01 rms(prec ) = 0.26119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.3984 0.6387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8398.07434876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1318.86633575 PAW double counting = 34214.92207136 -33933.10819378 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2980.29327435 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.78346757 eV energy without entropy = -228.78346757 energy(sigma->0) = -228.78346757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1148: real time 0.1165 SETDIJ: cpu time 0.1652: real time 0.1652 EDDIAG: cpu time 1.5227: real time 1.5227 RMM-DIIS: cpu time 12.8139: real time 12.8142 ORTHCH: cpu time 1.1692: real time 1.1692 CHARGE: cpu time 0.6709: real time 0.6726 MIXING: cpu time 0.0236: real time 0.0236 -------------------------------------------- LOOP: cpu time 16.4802: real time 16.4841 eigenvalue-minimisations : 4949 total energy-change (2. order) :-0.1597578E+02 (-0.1109517E+01) number of electron 320.0000008 magnetization 10.2268153 augmentation part 78.7677855 magnetization 9.4589295 Broyden mixing: rms(total) = 0.83409E+00 rms(broyden)= 0.83406E+00 rms(prec ) = 0.84305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.2785 1.0036 0.6571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8416.74886429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1313.28782499 PAW double counting = 37439.47830684 -37162.01804193 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2967.66241644 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -244.75924863 eV energy without entropy = -244.75924863 energy(sigma->0) = -244.75924863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.2006: real time 0.2219 SETDIJ: cpu time 0.2936: real time 0.2936 EDDIAG: cpu time 2.9479: real time 2.9479 RMM-DIIS: cpu time 21.3566: real time 21.3578 ORTHCH: cpu time 1.1065: real time 1.1065 CHARGE: cpu time 0.6262: real time 0.6285 MIXING: cpu time 0.0172: real time 0.0172 -------------------------------------------- LOOP: cpu time 26.5485: real time 26.5733 eigenvalue-minimisations : 4997 total energy-change (2. order) :-0.1191958E+02 (-0.1059163E+01) number of electron 320.0000008 magnetization 7.6459980 augmentation part 78.7151051 magnetization 7.1700431 Broyden mixing: rms(total) = 0.54840E+00 rms(broyden)= 0.54837E+00 rms(prec ) = 0.55635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 2.3328 1.3797 0.7353 0.6439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8405.97540159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1308.13719147 PAW double counting = 38398.10580299 -38122.09633396 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2983.75402831 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -256.67882719 eV energy without entropy = -256.67882719 energy(sigma->0) = -256.67882719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1966: real time 0.1970 SETDIJ: cpu time 0.2853: real time 0.2853 EDDIAG: cpu time 2.8314: real time 2.8314 RMM-DIIS: cpu time 21.4649: real time 21.4650 ORTHCH: cpu time 1.0396: real time 1.0397 CHARGE: cpu time 0.6146: real time 0.6160 MIXING: cpu time 0.0167: real time 0.0166 -------------------------------------------- LOOP: cpu time 26.4491: real time 26.4509 eigenvalue-minimisations : 5042 total energy-change (2. order) :-0.5420240E+01 (-0.7242343E+00) number of electron 320.0000008 magnetization 2.0466533 augmentation part 78.8453830 magnetization 1.7701969 Broyden mixing: rms(total) = 0.36142E+00 rms(broyden)= 0.36138E+00 rms(prec ) = 0.36615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 2.6398 2.6087 1.0352 0.7262 0.6419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8378.43561674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1304.70548729 PAW double counting = 38139.21914818 -37863.51500725 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3012.97702120 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -262.09906752 eV energy without entropy = -262.09906752 energy(sigma->0) = -262.09906752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.2044: real time 0.2100 SETDIJ: cpu time 0.2748: real time 0.2748 EDDIAG: cpu time 2.7698: real time 2.7698 RMM-DIIS: cpu time 22.0155: real time 22.0219 ORTHCH: cpu time 1.0249: real time 1.0253 CHARGE: cpu time 0.6237: real time 0.6256 MIXING: cpu time 0.0176: real time 0.0176 -------------------------------------------- LOOP: cpu time 26.9306: real time 26.9451 eigenvalue-minimisations : 5025 total energy-change (2. order) :-0.1245452E+01 (-0.2106948E+00) number of electron 320.0000008 magnetization 1.0913914 augmentation part 79.0033621 magnetization 1.0639597 Broyden mixing: rms(total) = 0.21189E+00 rms(broyden)= 0.21182E+00 rms(prec ) = 0.22236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 3.3886 2.5917 1.2105 0.7454 0.6248 0.6012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8332.86117496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1301.77782007 PAW double counting = 37779.69753775 -37503.16218963 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3057.70045480 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.34451937 eV energy without entropy = -263.34451937 energy(sigma->0) = -263.34451937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.2007: real time 0.2012 SETDIJ: cpu time 0.2913: real time 0.2913 EDDIAG: cpu time 2.9350: real time 2.9350 RMM-DIIS: cpu time 24.2360: real time 24.2362 ORTHCH: cpu time 1.0767: real time 1.0767 CHARGE: cpu time 0.6195: real time 0.6208 MIXING: cpu time 0.0181: real time 0.0181 -------------------------------------------- LOOP: cpu time 29.3773: real time 29.3794 eigenvalue-minimisations : 5543 total energy-change (2. order) :-0.2621455E-01 (-0.1446863E-01) number of electron 320.0000008 magnetization 0.3624121 augmentation part 78.9345456 magnetization 0.3415911 Broyden mixing: rms(total) = 0.88450E-01 rms(broyden)= 0.88441E-01 rms(prec ) = 0.97437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6153 4.5218 2.3618 1.2971 1.0381 0.7304 0.7009 0.6570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8338.93405931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.10479288 PAW double counting = 37707.32098512 -37430.02309123 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3052.74330359 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.37073392 eV energy without entropy = -263.37073392 energy(sigma->0) = -263.37073392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1905: real time 0.1919 SETDIJ: cpu time 0.2787: real time 0.2787 EDDIAG: cpu time 2.8513: real time 2.8515 RMM-DIIS: cpu time 23.9608: real time 23.9611 ORTHCH: cpu time 0.9561: real time 0.9561 CHARGE: cpu time 0.6442: real time 0.6456 MIXING: cpu time 0.0192: real time 0.0192 -------------------------------------------- LOOP: cpu time 28.9009: real time 28.9041 eigenvalue-minimisations : 5137 total energy-change (2. order) :-0.1071108E-01 (-0.4650789E-02) number of electron 320.0000008 magnetization 0.0716280 augmentation part 78.8920288 magnetization 0.0649420 Broyden mixing: rms(total) = 0.38468E-01 rms(broyden)= 0.38462E-01 rms(prec ) = 0.41657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 4.8749 2.0475 1.6902 1.0816 0.9332 0.6934 0.6934 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8348.36085522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.49433777 PAW double counting = 37777.59657222 -37500.17618936 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3043.83925262 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.38144500 eV energy without entropy = -263.38144500 energy(sigma->0) = -263.38144500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.3101: real time 0.3165 SETDIJ: cpu time 0.3454: real time 0.3454 EDDIAG: cpu time 2.8039: real time 2.8042 RMM-DIIS: cpu time 24.7802: real time 24.7830 ORTHCH: cpu time 1.0481: real time 1.0481 CHARGE: cpu time 0.6433: real time 0.6449 MIXING: cpu time 0.0206: real time 0.0206 -------------------------------------------- LOOP: cpu time 29.9514: real time 29.9628 eigenvalue-minimisations : 5560 total energy-change (2. order) :-0.5582762E-05 (-0.6914260E-03) number of electron 320.0000008 magnetization 0.0245181 augmentation part 78.8796029 magnetization 0.0256494 Broyden mixing: rms(total) = 0.15999E-01 rms(broyden)= 0.15996E-01 rms(prec ) = 0.17635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5656 4.9598 1.9616 1.9616 1.2932 1.1310 0.7244 0.7244 0.7007 0.6334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8351.77469641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.63907030 PAW double counting = 37833.85336544 -37556.56676702 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3040.43636510 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.38145058 eV energy without entropy = -263.38145058 energy(sigma->0) = -263.38145058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1780: real time 0.1798 SETDIJ: cpu time 0.2897: real time 0.2897 EDDIAG: cpu time 2.8382: real time 2.8384 RMM-DIIS: cpu time 23.6944: real time 23.6970 ORTHCH: cpu time 1.0605: real time 1.0606 CHARGE: cpu time 0.6278: real time 0.6300 MIXING: cpu time 0.0207: real time 0.0208 -------------------------------------------- LOOP: cpu time 28.7093: real time 28.7161 eigenvalue-minimisations : 5194 total energy-change (2. order) :-0.4783829E-03 (-0.1819916E-03) number of electron 320.0000008 magnetization 0.0058034 augmentation part 78.8759833 magnetization 0.0054992 Broyden mixing: rms(total) = 0.69140E-02 rms(broyden)= 0.69111E-02 rms(prec ) = 0.75635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 5.0020 2.1868 2.1868 1.6202 1.0320 0.9887 0.6248 0.7097 0.7097 0.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.42519265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.70939816 PAW double counting = 37847.63588500 -37570.47631157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3038.72965011 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.38192896 eV energy without entropy = -263.38192896 energy(sigma->0) = -263.38192896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.2348: real time 0.2360 SETDIJ: cpu time 0.2816: real time 0.2817 EDDIAG: cpu time 2.8470: real time 2.8472 RMM-DIIS: cpu time 23.3299: real time 23.3325 ORTHCH: cpu time 1.0475: real time 1.0480 CHARGE: cpu time 0.6271: real time 0.6287 MIXING: cpu time 0.0204: real time 0.0204 -------------------------------------------- LOOP: cpu time 28.3883: real time 28.3944 eigenvalue-minimisations : 5333 total energy-change (2. order) :-0.1647648E-03 (-0.4155436E-04) number of electron 320.0000008 magnetization 0.0004328 augmentation part 78.8754948 magnetization 0.0003883 Broyden mixing: rms(total) = 0.24021E-02 rms(broyden)= 0.23970E-02 rms(prec ) = 0.26107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5563 5.0283 2.2113 2.2113 1.9037 1.1726 1.0334 0.8188 0.7223 0.7223 0.6278 0.6674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8354.08279774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73514751 PAW double counting = 37847.57349553 -37570.47809999 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3038.03378123 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.38209373 eV energy without entropy = -263.38209373 energy(sigma->0) = -263.38209373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.2484: real time 0.2538 SETDIJ: cpu time 0.3233: real time 0.3233 EDDIAG: cpu time 3.0754: real time 3.0764 RMM-DIIS: cpu time 23.5301: real time 23.5605 ORTHCH: cpu time 0.9219: real time 0.9221 CHARGE: cpu time 0.6155: real time 0.6180 MIXING: cpu time 0.0198: real time 0.0198 -------------------------------------------- LOOP: cpu time 28.7343: real time 28.7738 eigenvalue-minimisations : 4817 total energy-change (2. order) :-0.2002549E-04 (-0.5539253E-05) number of electron 320.0000008 magnetization -0.0000137 augmentation part 78.8760818 magnetization 0.0000339 Broyden mixing: rms(total) = 0.10605E-02 rms(broyden)= 0.10509E-02 rms(prec ) = 0.11268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 5.0335 2.4317 2.0929 2.0929 1.3564 1.0310 1.0310 0.7365 0.7365 0.6949 0.6359 0.6359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8354.03418915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73333824 PAW double counting = 37845.75582273 -37568.66436384 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3038.07666394 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.38211375 eV energy without entropy = -263.38211375 energy(sigma->0) = -263.38211375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.1934: real time 0.1953 SETDIJ: cpu time 0.2843: real time 0.2845 EDDIAG: cpu time 2.7787: real time 2.7812 RMM-DIIS: cpu time 21.6604: real time 21.6811 ORTHCH: cpu time 0.8825: real time 0.8856 -------------------------------------------- LOOP: cpu time 25.8023: real time 25.8307 eigenvalue-minimisations : 3845 total energy-change (2. order) :-0.3524656E-05 (-0.8507763E-06) number of electron 320.0000008 magnetization -0.0000137 augmentation part 78.8760818 magnetization 0.0000339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.97948502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73117597 PAW double counting = 37846.04859040 -37568.95039552 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3038.13594532 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.38211728 eV energy without entropy = -263.38211728 energy(sigma->0) = -263.38211728 -------------------------------------------------------------------------------------------------------- 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) 1-104.9543 2-104.9543 3-104.9543 4-104.9543 5-104.9171 6-104.9171 7-104.9171 8-104.9171 9 -67.7751 10 -67.7751 11 -67.7751 12 -67.7751 13 -68.9965 14 -68.9965 15 -68.9965 16 -68.9965 17 -69.6180 18 -69.6180 19 -69.6180 20 -69.6180 21 -69.6712 22 -69.6712 23 -69.6712 24 -69.6712 25 -68.9690 26 -68.9690 27 -68.9690 28 -68.9690 29 -69.0163 30 -69.0163 31 -69.0163 32 -69.0163 33 -68.9741 34 -68.9741 35 -68.9741 36 -68.9741 E-fermi : 5.2220 XC(G=0): -10.7455 alpha+bet :-11.9591 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -69.7411 1.00000 2 -69.7411 1.00000 3 -69.7403 1.00000 4 -69.7403 1.00000 5 -34.0841 1.00000 6 -34.0841 1.00000 7 -34.0511 1.00000 8 -34.0511 1.00000 9 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0.791E+02 0.191E+03 -.112E+03 -.844E+02 -.204E+03 0.504E+01 0.536E+01 0.123E+02 0.103E-02 0.293E-02 0.457E-02 -.107E+03 0.791E+02 -.191E+03 0.112E+03 -.844E+02 0.204E+03 -.504E+01 0.536E+01 -.123E+02 -.103E-02 0.293E-02 -.457E-02 -.138E+02 0.184E+02 -.246E+01 0.136E+02 -.172E+02 0.250E+01 0.236E+00 -.133E+01 -.440E-01 0.423E-03 -.928E-03 0.123E-02 0.138E+02 0.184E+02 0.246E+01 -.136E+02 -.172E+02 -.250E+01 -.236E+00 -.133E+01 0.440E-01 -.423E-03 -.928E-03 -.123E-02 0.138E+02 0.184E+02 -.246E+01 -.136E+02 -.172E+02 0.250E+01 -.236E+00 -.133E+01 -.440E-01 -.423E-03 -.928E-03 0.123E-02 -.138E+02 0.184E+02 0.246E+01 0.136E+02 -.172E+02 -.250E+01 0.236E+00 -.133E+01 0.440E-01 0.423E-03 -.928E-03 -.123E-02 -.104E+01 -.157E+02 -.136E+03 -.692E+00 0.152E+02 0.152E+03 0.176E+01 0.574E+00 -.165E+02 0.517E-03 -.436E-03 0.222E-02 0.104E+01 -.157E+02 0.136E+03 0.692E+00 0.152E+02 -.152E+03 -.176E+01 0.574E+00 0.165E+02 -.517E-03 -.436E-03 -.222E-02 0.104E+01 -.157E+02 -.136E+03 0.692E+00 0.152E+02 0.152E+03 -.176E+01 0.574E+00 -.165E+02 -.517E-03 -.436E-03 0.222E-02 -.104E+01 -.157E+02 0.136E+03 -.692E+00 0.152E+02 -.152E+03 0.176E+01 0.574E+00 0.165E+02 0.517E-03 -.436E-03 -.222E-02 -.990E+02 -.186E+02 -.742E+02 0.113E+03 0.235E+02 0.803E+02 -.138E+02 -.492E+01 -.611E+01 -.170E-03 0.338E-03 0.122E-02 0.990E+02 -.186E+02 0.742E+02 -.113E+03 0.235E+02 -.803E+02 0.138E+02 -.492E+01 0.611E+01 0.170E-03 0.338E-03 -.122E-02 0.990E+02 -.186E+02 -.742E+02 -.113E+03 0.235E+02 0.803E+02 0.138E+02 -.492E+01 -.611E+01 0.170E-03 0.338E-03 0.122E-02 -.990E+02 -.186E+02 0.742E+02 0.113E+03 0.235E+02 -.803E+02 -.138E+02 -.492E+01 0.611E+01 -.170E-03 0.338E-03 -.122E-02 0.437E+02 -.887E+02 0.736E+02 -.522E+02 0.100E+03 -.797E+02 0.841E+01 -.114E+02 0.614E+01 -.488E-03 -.256E-03 -.882E-03 -.437E+02 -.887E+02 -.736E+02 0.522E+02 0.100E+03 0.797E+02 -.841E+01 -.114E+02 -.614E+01 0.488E-03 -.256E-03 0.882E-03 -.437E+02 -.887E+02 0.736E+02 0.522E+02 0.100E+03 -.797E+02 -.841E+01 -.114E+02 0.614E+01 0.488E-03 -.256E-03 -.882E-03 0.437E+02 -.887E+02 -.736E+02 -.522E+02 0.100E+03 0.797E+02 0.841E+01 -.114E+02 -.614E+01 -.488E-03 -.256E-03 0.882E-03 -.107E+02 -.575E+01 -.133E+03 0.969E+01 0.470E+01 0.150E+03 0.988E+00 0.109E+01 -.165E+02 0.601E-03 -.375E-03 0.242E-02 0.107E+02 -.575E+01 0.133E+03 -.969E+01 0.470E+01 -.150E+03 -.988E+00 0.109E+01 0.165E+02 -.601E-03 -.375E-03 -.242E-02 0.107E+02 -.575E+01 -.133E+03 -.969E+01 0.470E+01 0.150E+03 -.988E+00 0.109E+01 -.165E+02 -.601E-03 -.375E-03 0.242E-02 -.107E+02 -.575E+01 0.133E+03 0.969E+01 0.470E+01 -.150E+03 0.988E+00 0.109E+01 0.165E+02 0.601E-03 -.375E-03 -.242E-02 -.283E+01 -.148E+02 -.557E+02 0.342E+01 0.189E+02 0.600E+02 -.586E+00 -.423E+01 -.435E+01 -.135E-03 0.305E-03 0.118E-02 0.283E+01 -.148E+02 0.557E+02 -.342E+01 0.189E+02 -.600E+02 0.586E+00 -.423E+01 0.435E+01 0.135E-03 0.305E-03 -.118E-02 0.283E+01 -.148E+02 -.557E+02 -.342E+01 0.189E+02 0.600E+02 0.586E+00 -.423E+01 -.435E+01 0.135E-03 0.305E-03 0.118E-02 -.283E+01 -.148E+02 0.557E+02 0.342E+01 0.189E+02 -.600E+02 -.586E+00 -.423E+01 0.435E+01 -.135E-03 0.305E-03 -.118E-02 0.290E+01 -.145E+02 -.566E+02 -.347E+01 0.186E+02 0.610E+02 0.564E+00 -.414E+01 -.447E+01 0.218E-03 0.612E-03 0.137E-02 -.290E+01 -.145E+02 0.566E+02 0.347E+01 0.186E+02 -.610E+02 -.564E+00 -.414E+01 0.447E+01 -.218E-03 0.612E-03 -.137E-02 -.290E+01 -.145E+02 -.566E+02 0.347E+01 0.186E+02 0.610E+02 -.564E+00 -.414E+01 -.447E+01 -.218E-03 0.612E-03 0.137E-02 0.290E+01 -.145E+02 0.566E+02 -.347E+01 0.186E+02 -.610E+02 0.564E+00 -.414E+01 0.447E+01 0.218E-03 0.612E-03 -.137E-02 ----------------------------------------------------------------------------------------------- -.865E-10 0.545E+02 0.160E-05 -.373E-13 0.355E-14 0.249E-12 -.155E-14 -.545E+02 0.115E-13 -.194E-12 0.160E-01 0.326E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.13360 0.08675 1.27463 -0.041209 0.021143 0.050189 5.38257 2.84708 15.41446 0.041209 0.021143 -0.050189 2.62448 2.84708 1.27463 0.041209 0.021143 0.050189 2.89168 0.08675 15.41446 -0.041209 0.021143 -0.050189 5.38086 0.16099 7.06864 0.035465 0.021836 -0.032192 0.13530 2.92132 9.62045 -0.035465 0.021836 0.032192 2.89339 2.92132 7.06864 -0.035465 0.021836 -0.032192 2.62278 0.16099 9.62045 0.035465 0.021836 0.032192 2.73419 5.47528 4.16931 0.010453 -0.072047 0.000232 2.78198 2.71495 12.51979 -0.010453 -0.072047 -0.000232 0.02390 2.71495 4.16931 -0.010453 -0.072047 0.000232 5.49227 5.47528 12.51979 0.010453 -0.072047 -0.000232 5.06494 2.34824 5.95674 0.028103 0.051991 -0.058344 0.45123 5.10857 10.73235 -0.028103 0.051991 0.058344 3.20931 5.10857 5.95674 -0.028103 0.051991 -0.058344 2.30686 2.34824 10.73235 0.028103 0.051991 0.058344 1.50543 3.71203 4.51983 0.016210 0.011444 0.004762 4.01073 0.95170 12.16926 -0.016210 0.011444 -0.004762 1.25265 0.95170 4.51983 -0.016210 0.011444 0.004762 4.26351 3.71203 12.16926 0.016210 0.011444 -0.004762 4.34838 4.03731 3.82383 -0.014028 0.007424 -0.021070 1.16779 1.27698 12.86527 0.014028 0.007424 0.021070 3.92587 1.27698 3.82383 0.014028 0.007424 -0.021070 1.59030 4.03731 12.86527 -0.014028 0.007424 0.021070 5.09815 5.02868 14.31262 0.017444 0.048011 -0.058469 0.41802 2.26835 2.37647 -0.017444 0.048011 0.058469 3.17610 2.26835 14.31262 -0.017444 0.048011 -0.058469 2.34006 5.02868 2.37647 0.017444 0.048011 0.058469 4.08760 4.07965 0.03428 0.006128 -0.045692 -0.036700 1.42856 1.31932 16.65481 -0.006128 -0.045692 0.036700 4.18665 1.31932 0.03428 -0.006128 -0.045692 -0.036700 1.32952 4.07965 16.65481 0.006128 -0.045692 0.036700 4.18763 4.15666 8.37759 -0.010441 -0.044110 -0.034075 1.32853 1.39633 8.31151 0.010441 -0.044110 0.034075 4.08662 1.39633 8.37759 0.010441 -0.044110 -0.034075 1.42955 4.15666 8.31151 -0.010441 -0.044110 0.034075 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000283 0.000002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -271.6790948607 eV energy without entropy= -271.6790948607 energy(sigma->0) = -271.67909486 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2659: real time 0.2666 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 459.5380: real time 460.1370 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 12.323 6 1.536 0.828 9.959 12.323 7 1.536 0.828 9.959 12.323 8 1.537 0.827 9.959 12.323 9 2.253 6.214 2.667 11.134 10 2.253 6.214 2.666 11.133 11 2.253 6.214 2.666 11.133 12 2.253 6.214 2.667 11.134 13 1.270 2.816 0.005 4.091 14 1.270 2.819 0.005 4.094 15 1.270 2.819 0.005 4.094 16 1.270 2.816 0.005 4.091 17 1.266 2.837 0.006 4.110 18 1.262 2.860 0.006 4.128 19 1.262 2.860 0.006 4.128 20 1.266 2.837 0.006 4.110 21 1.263 2.855 0.006 4.124 22 1.266 2.835 0.006 4.107 23 1.266 2.835 0.006 4.107 24 1.263 2.855 0.006 4.124 25 1.270 2.816 0.005 4.090 26 1.270 2.818 0.005 4.092 27 1.270 2.818 0.005 4.092 28 1.270 2.816 0.005 4.090 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 51.75 99.20 90.45 241.39 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 81315. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 31703. kBytes fftplans : 2232. kBytes grid : 8987. kBytes one-center: 1119. kBytes wavefun : 7274. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 473.361 User time (sec): 454.772 System time (sec): 18.589 Elapsed time (sec): 474.696 Maximum memory used (kb): 188296. Average memory used (kb): 0. Minor page faults: 92639 Major page faults: 5 Voluntary context switches: 2982