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 14:17:41 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORES_PER_BAND= 64 cores, 1 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: Explicit k-points k-points in reciprocal lattice 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 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 210 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 = 11 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 = 0.1E-03 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 = 0 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 = 1; SIGMA = 0.20 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 = 0.12E-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 = 1.403151 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 = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential remain constant 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 no mixing using additional bands 50 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections WARNING: stress and forces are not correct (second derivative of E(xc) not defined) use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- 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: Explicit k-points 0.00000000 0.09056890 0.00000000 0.026 0.00000000 0.08233537 0.00000000 0.026 0.00000000 0.07410183 0.00000000 0.026 0.00000000 0.06586830 0.00000000 0.026 0.00000000 0.05763475 0.00000000 0.026 0.00000000 0.04940122 0.00000000 0.026 0.00000000 0.04116768 0.00000000 0.026 0.00000000 0.03293415 0.00000000 0.026 0.00000000 0.02470060 0.00000000 0.026 0.00000000 0.01646707 0.00000000 0.026 0.00000000 0.00823353 0.00000000 0.026 0.00000000 0.00000000 0.00000000 0.026 0.00824024 0.00000000 0.00000000 0.026 0.01648049 0.00000000 0.00000000 0.026 0.02472072 0.00000000 0.00000000 0.026 0.03296098 0.00000000 0.00000000 0.026 0.04120121 0.00000000 0.00000000 0.026 0.04944147 0.00000000 0.00000000 0.026 0.05768170 0.00000000 0.00000000 0.026 0.06592196 0.00000000 0.00000000 0.026 0.07416219 0.00000000 0.00000000 0.026 0.08240244 0.00000000 0.00000000 0.026 0.09064268 0.00000000 0.00000000 0.026 0.08308912 0.00000000 0.00249664 0.026 0.07553557 0.00000000 0.00499328 0.026 0.06798201 0.00000000 0.00748992 0.026 0.06042845 0.00000000 0.00998656 0.026 0.05287490 0.00000000 0.01248320 0.026 0.04532134 0.00000000 0.01497984 0.026 0.03776778 0.00000000 0.01747649 0.026 0.03021423 0.00000000 0.01997312 0.026 0.02266067 0.00000000 0.02246976 0.026 0.01510711 0.00000000 0.02496641 0.026 0.00755356 0.00000000 0.02746304 0.026 0.00000000 0.00000000 0.02995969 0.026 0.00000000 0.00000000 0.01997312 0.026 0.00000000 0.00000000 0.00998656 0.026 0.00000000 0.00000000 0.00000000 0.026 k-points in reciprocal lattice and weights: Explicit k-points 0.00000000 0.50000000 0.00000000 0.026 0.00000000 0.45454550 0.00000000 0.026 0.00000000 0.40909090 0.00000000 0.026 0.00000000 0.36363640 0.00000000 0.026 0.00000000 0.31818180 0.00000000 0.026 0.00000000 0.27272730 0.00000000 0.026 0.00000000 0.22727270 0.00000000 0.026 0.00000000 0.18181820 0.00000000 0.026 0.00000000 0.13636360 0.00000000 0.026 0.00000000 0.09090910 0.00000000 0.026 0.00000000 0.04545450 0.00000000 0.026 0.00000000 0.00000000 0.00000000 0.026 0.04545450 0.00000000 0.00000000 0.026 0.09090910 0.00000000 0.00000000 0.026 0.13636360 0.00000000 0.00000000 0.026 0.18181820 0.00000000 0.00000000 0.026 0.22727270 0.00000000 0.00000000 0.026 0.27272730 0.00000000 0.00000000 0.026 0.31818180 0.00000000 0.00000000 0.026 0.36363640 0.00000000 0.00000000 0.026 0.40909090 0.00000000 0.00000000 0.026 0.45454550 0.00000000 0.00000000 0.026 0.50000000 0.00000000 0.00000000 0.026 0.45833330 0.00000000 0.04166670 0.026 0.41666670 0.00000000 0.08333330 0.026 0.37500000 0.00000000 0.12500000 0.026 0.33333330 0.00000000 0.16666670 0.026 0.29166670 0.00000000 0.20833330 0.026 0.25000000 0.00000000 0.25000000 0.026 0.20833330 0.00000000 0.29166670 0.026 0.16666670 0.00000000 0.33333330 0.026 0.12500000 0.00000000 0.37500000 0.026 0.08333330 0.00000000 0.41666670 0.026 0.04166670 0.00000000 0.45833330 0.026 0.00000000 0.00000000 0.50000000 0.026 0.00000000 0.00000000 0.33333330 0.026 0.00000000 0.00000000 0.16666670 0.026 0.00000000 0.00000000 0.00000000 0.026 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 0.5000 0.0000 plane waves: 13676 k-point 2 : 0.0000 0.4545 0.0000 plane waves: 13664 k-point 3 : 0.0000 0.4091 0.0000 plane waves: 13678 k-point 4 : 0.0000 0.3636 0.0000 plane waves: 13680 k-point 5 : 0.0000 0.3182 0.0000 plane waves: 13672 k-point 6 : 0.0000 0.2727 0.0000 plane waves: 13692 k-point 7 : 0.0000 0.2273 0.0000 plane waves: 13699 k-point 8 : 0.0000 0.1818 0.0000 plane waves: 13699 k-point 9 : 0.0000 0.1364 0.0000 plane waves: 13691 k-point 10 : 0.0000 0.0909 0.0000 plane waves: 13705 k-point 11 : 0.0000 0.0455 0.0000 plane waves: 13721 k-point 12 : 0.0000 0.0000 0.0000 plane waves: 13703 k-point 13 : 0.0455 0.0000 0.0000 plane waves: 13713 k-point 14 : 0.0909 0.0000 0.0000 plane waves: 13709 k-point 15 : 0.1364 0.0000 0.0000 plane waves: 13683 k-point 16 : 0.1818 0.0000 0.0000 plane waves: 13697 k-point 17 : 0.2273 0.0000 0.0000 plane waves: 13699 k-point 18 : 0.2727 0.0000 0.0000 plane waves: 13696 k-point 19 : 0.3182 0.0000 0.0000 plane waves: 13678 k-point 20 : 0.3636 0.0000 0.0000 plane waves: 13684 k-point 21 : 0.4091 0.0000 0.0000 plane waves: 13672 k-point 22 : 0.4545 0.0000 0.0000 plane waves: 13668 k-point 23 : 0.5000 0.0000 0.0000 plane waves: 13676 k-point 24 : 0.4583 0.0000 0.0417 plane waves: 13668 k-point 25 : 0.4167 0.0000 0.0833 plane waves: 13674 k-point 26 : 0.3750 0.0000 0.1250 plane waves: 13671 k-point 27 : 0.3333 0.0000 0.1667 plane waves: 13674 k-point 28 : 0.2917 0.0000 0.2083 plane waves: 13686 k-point 29 : 0.2500 0.0000 0.2500 plane waves: 13694 k-point 30 : 0.2083 0.0000 0.2917 plane waves: 13699 k-point 31 : 0.1667 0.0000 0.3333 plane waves: 13717 k-point 32 : 0.1250 0.0000 0.3750 plane waves: 13718 k-point 33 : 0.0833 0.0000 0.4167 plane waves: 13695 k-point 34 : 0.0417 0.0000 0.4583 plane waves: 13672 k-point 35 : 0.0000 0.0000 0.5000 plane waves: 13670 k-point 36 : 0.0000 0.0000 0.3333 plane waves: 13686 k-point 37 : 0.0000 0.0000 0.1667 plane waves: 13726 k-point 38 : 0.0000 0.0000 0.0000 plane waves: 13703 maximum and minimum number of plane-waves per node : 231 199 maximum number of plane-waves: 13726 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 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 97536. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 3721. kBytes fftplans : 1927. kBytes grid : 1337. kBytes one-center: 31. kBytes wavefun : 60520. kBytes INWAV: cpu time 0.0001: real time 0.0034 initial charge density was supplied: number of electron 320.0000008 magnetization -0.0000593 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 0.0042 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1065: real time 0.1159 SETDIJ: cpu time 0.1864: real time 0.1864 EDDAV: cpu time 169.1966: real time 169.2641 -------------------------------------------- LOOP: cpu time 169.5340: real time 169.6109 eigenvalue-minimisations : 32416 total energy-change (2. order) : 0.4695141E+04 ( 0.2157941E+14) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.00511174 eigenvalues EBANDS = 1920.39192076 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4695.14123330 eV energy without entropy = 4695.14634505 energy(sigma->0) = 4695.14293722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 168.3645: real time 168.5013 -------------------------------------------- LOOP: cpu time 168.3697: real time 168.5072 eigenvalue-minimisations : 32208 total energy-change (2. order) :-0.8305016E+04 ( 0.7379911E+15) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.00043893 eigenvalues EBANDS = -6384.62909626 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3609.87511089 eV energy without entropy = -3609.87467197 energy(sigma->0) = -3609.87496458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 180.1770: real time 180.3362 -------------------------------------------- LOOP: cpu time 180.1727: real time 180.3313 eigenvalue-minimisations : 35086 total energy-change (2. order) : 0.3426221E+04 (-0.7013635E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = 0.00661874 eigenvalues EBANDS = -2958.41523462 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -183.65419159 eV energy without entropy = -183.66081033 energy(sigma->0) = -183.65639783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 188.3061: real time 188.5069 -------------------------------------------- LOOP: cpu time 188.3116: real time 188.5125 eigenvalue-minimisations : 38084 total energy-change (2. order) :-0.7443941E+02 (-0.7111606E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = 0.02083424 eigenvalues EBANDS = -3032.86885814 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.09359961 eV energy without entropy = -258.11443385 energy(sigma->0) = -258.10054436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 184.3275: real time 184.4908 -------------------------------------------- LOOP: cpu time 184.3216: real time 184.4849 eigenvalue-minimisations : 36880 total energy-change (2. order) :-0.2803767E+01 (-0.2777489E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = 0.02059685 eigenvalues EBANDS = -3035.67238821 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -260.89736707 eV energy without entropy = -260.91796392 energy(sigma->0) = -260.90423269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- EDDIAG: cpu time 46.2676: real time 46.3089 RMM-DIIS: cpu time 168.2256: real time 168.4572 ORTHCH: cpu time 1.1577: real time 1.1587 -------------------------------------------- LOOP: cpu time 215.6553: real time 215.9305 eigenvalue-minimisations : 42532 total energy-change (2. order) : 0.7917929E+01 ( 0.5281872E+15) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = 0.00060208 eigenvalues EBANDS = -3027.73446425 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -252.97943787 eV energy without entropy = -252.98003995 energy(sigma->0) = -252.97963856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- EDDIAG: cpu time 46.5329: real time 46.5876 RMM-DIIS: cpu time 220.5020: real time 220.6654 ORTHCH: cpu time 1.1490: real time 1.1502 -------------------------------------------- LOOP: cpu time 268.1832: real time 268.4027 eigenvalue-minimisations : 57141 total energy-change (2. order) : 0.4297620E+01 (-0.2137224E-01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.00989566 eigenvalues EBANDS = -3023.42634671 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -248.68181808 eV energy without entropy = -248.67192242 energy(sigma->0) = -248.67851953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- EDDIAG: cpu time 46.3826: real time 46.4408 RMM-DIIS: cpu time 233.8433: real time 233.9820 ORTHCH: cpu time 1.2270: real time 1.2273 -------------------------------------------- LOOP: cpu time 281.4550: real time 281.6522 eigenvalue-minimisations : 51423 total energy-change (2. order) : 0.4312321E+01 (-0.6128435E-03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.01840068 eigenvalues EBANDS = -3019.10552030 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -244.36949670 eV energy without entropy = -244.35109601 energy(sigma->0) = -244.36336313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- EDDIAG: cpu time 51.8722: real time 51.9837 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 184 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 169 RMM-DIIS: cpu time 227.9647: real time 228.2562 ORTHCH: cpu time 1.2449: real time 1.2458 -------------------------------------------- LOOP: cpu time 281.0812: real time 281.4836 eigenvalue-minimisations : 48439 total energy-change (2. order) : 0.4298260E+01 (-0.1043230E-03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02524170 eigenvalues EBANDS = -3014.80041878 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -240.07123620 eV energy without entropy = -240.04599449 energy(sigma->0) = -240.06282230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- EDDIAG: cpu time 53.8251: real time 53.8336 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 178 RMM-DIIS: cpu time 164.7659: real time 164.7659 ORTHCH: cpu time 1.2505: real time 1.2505 -------------------------------------------- LOOP: cpu time 219.8419: real time 219.8504 eigenvalue-minimisations : 33722 total energy-change (2. order) : 0.2492720E+01 (-0.8440835E-05) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02940894 eigenvalues EBANDS = -3012.30353179 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -237.57851644 eV energy without entropy = -237.54910750 energy(sigma->0) = -237.56871346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- EDDIAG: cpu time 51.6696: real time 51.6754 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 186 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 192 RMM-DIIS: cpu time 138.3901: real time 138.3860 ORTHCH: cpu time 1.2493: real time 1.2493 -------------------------------------------- LOOP: cpu time 191.3087: real time 191.3104 eigenvalue-minimisations : 26998 total energy-change (2. order) : 0.2543303E+01 ( 0.1160945E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03470327 eigenvalues EBANDS = -3009.75493429 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -235.03521328 eV energy without entropy = -235.00051000 energy(sigma->0) = -235.02364552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- EDDIAG: cpu time 52.8198: real time 52.8283 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 194 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 170 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 189 RMM-DIIS: cpu time 118.9203: real time 118.9196 ORTHCH: cpu time 1.5930: real time 1.5930 -------------------------------------------- LOOP: cpu time 173.3346: real time 173.3422 eigenvalue-minimisations : 21781 total energy-change (2. order) : 0.2084210E+01 (-0.2557454E-05) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03628416 eigenvalues EBANDS = -3007.66914353 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -232.95100340 eV energy without entropy = -232.91471924 energy(sigma->0) = -232.93890868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- EDDIAG: cpu time 52.3708: real time 52.3882 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 170 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 193 RMM-DIIS: cpu time 111.2553: real time 111.3433 ORTHCH: cpu time 1.3077: real time 1.3076 -------------------------------------------- LOOP: cpu time 164.9291: real time 165.0346 eigenvalue-minimisations : 19400 total energy-change (2. order) : 0.2845211E+01 (-0.1302514E-02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03858730 eigenvalues EBANDS = -3004.82162901 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -230.10579201 eV energy without entropy = -230.06720472 energy(sigma->0) = -230.09292958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- EDDIAG: cpu time 52.3626: real time 52.4397 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 177 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 176 RMM-DIIS: cpu time 108.1257: real time 108.1525 ORTHCH: cpu time 1.1485: real time 1.1484 -------------------------------------------- LOOP: cpu time 161.6429: real time 161.7480 eigenvalue-minimisations : 18384 total energy-change (2. order) : 0.1793889E+01 (-0.6502343E+00) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03980660 eigenvalues EBANDS = -3003.02652046 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -228.31190277 eV energy without entropy = -228.27209616 energy(sigma->0) = -228.29863390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- EDDIAG: cpu time 53.5776: real time 53.5853 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 39 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 170 RMM-DIIS: cpu time 104.5829: real time 104.5822 ORTHCH: cpu time 1.2752: real time 1.2752 -------------------------------------------- LOOP: cpu time 159.4336: real time 159.4405 eigenvalue-minimisations : 17200 total energy-change (2. order) : 0.2069583E+01 (-0.2885342E+00) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.04000507 eigenvalues EBANDS = -3000.95673917 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -226.24231996 eV energy without entropy = -226.20231488 energy(sigma->0) = -226.22898493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- EDDIAG: cpu time 51.9155: real time 51.9213 RMM-DIIS: cpu time 98.4215: real time 98.4298 ORTHCH: cpu time 1.3003: real time 1.3029 -------------------------------------------- LOOP: cpu time 151.6365: real time 151.6531 eigenvalue-minimisations : 15262 total energy-change (2. order) : 0.2285827E+01 (-0.9154327E-01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03951757 eigenvalues EBANDS = -2998.67139972 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -223.95649300 eV energy without entropy = -223.91697543 energy(sigma->0) = -223.94332047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- EDDIAG: cpu time 51.8176: real time 51.8970 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 174 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 172 RMM-DIIS: cpu time 93.5536: real time 93.6707 ORTHCH: cpu time 1.2976: real time 1.2991 -------------------------------------------- LOOP: cpu time 146.6717: real time 146.8699 eigenvalue-minimisations : 12582 total energy-change (2. order) : 0.1840489E+01 (-0.4779601E+00) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03850905 eigenvalues EBANDS = -2996.83191893 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -222.11600369 eV energy without entropy = -222.07749464 energy(sigma->0) = -222.10316734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- EDDIAG: cpu time 50.8078: real time 50.8878 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 171 RMM-DIIS: cpu time 90.7546: real time 90.8639 ORTHCH: cpu time 1.2936: real time 1.2950 -------------------------------------------- LOOP: cpu time 142.8539: real time 143.0445 eigenvalue-minimisations : 10903 total energy-change (2. order) : 0.1736252E+01 (-0.4670306E+00) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03700115 eigenvalues EBANDS = -2995.09717516 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -220.37975201 eV energy without entropy = -220.34275087 energy(sigma->0) = -220.36741830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- EDDIAG: cpu time 50.8839: real time 50.8951 RMM-DIIS: cpu time 90.6353: real time 90.6365 ORTHCH: cpu time 1.1553: real time 1.1555 -------------------------------------------- LOOP: cpu time 142.6740: real time 142.6869 eigenvalue-minimisations : 10329 total energy-change (2. order) : 0.2224106E+01 ( 0.6048625E-01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03501607 eigenvalues EBANDS = -2992.87505470 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -218.15564648 eV energy without entropy = -218.12063041 energy(sigma->0) = -218.14397445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- EDDIAG: cpu time 52.2049: real time 52.2171 RMM-DIIS: cpu time 87.9867: real time 87.9883 ORTHCH: cpu time 1.2664: real time 1.2665 -------------------------------------------- LOOP: cpu time 141.4593: real time 141.4719 eigenvalue-minimisations : 9502 total energy-change (2. order) : 0.1918118E+01 (-0.2356200E+00) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03166272 eigenvalues EBANDS = -2990.96029049 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.23752891 eV energy without entropy = -216.20586620 energy(sigma->0) = -216.22697467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- EDDIAG: cpu time 51.5505: real time 51.5579 RMM-DIIS: cpu time 86.2501: real time 86.2525 ORTHCH: cpu time 1.1696: real time 1.1696 -------------------------------------------- LOOP: cpu time 138.9665: real time 138.9763 eigenvalue-minimisations : 8933 total energy-change (2. order) : 0.1839532E+01 (-0.3620754E+00) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02866812 eigenvalues EBANDS = -2989.12375328 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -214.39799710 eV energy without entropy = -214.36932899 energy(sigma->0) = -214.38844106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- EDDIAG: cpu time 52.6332: real time 52.6410 RMM-DIIS: cpu time 86.1285: real time 86.1296 ORTHCH: cpu time 1.3345: real time 1.3345 -------------------------------------------- LOOP: cpu time 140.0937: real time 140.1040 eigenvalue-minimisations : 8464 total energy-change (2. order) : 0.1542316E+01 (-0.6899476E-01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02757049 eigenvalues EBANDS = -2987.58253487 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.85568106 eV energy without entropy = -212.82811058 energy(sigma->0) = -212.84649090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- EDDIAG: cpu time 52.1242: real time 52.1328 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 172 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 169 RMM-DIIS: cpu time 86.2543: real time 86.2561 ORTHCH: cpu time 1.2953: real time 1.2954 -------------------------------------------- LOOP: cpu time 139.6772: real time 139.6876 eigenvalue-minimisations : 7889 total energy-change (2. order) :-0.2250659E+00 (-0.1329067E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02862975 eigenvalues EBANDS = -2987.80654148 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.08074694 eV energy without entropy = -213.05211719 energy(sigma->0) = -213.07120369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- EDDIAG: cpu time 50.3919: real time 50.4068 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 171 RMM-DIIS: cpu time 83.6009: real time 83.6024 ORTHCH: cpu time 1.2990: real time 1.2991 -------------------------------------------- LOOP: cpu time 135.2937: real time 135.3101 eigenvalue-minimisations : 7535 total energy-change (2. order) : 0.6782915E+00 (-0.2655657E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02525214 eigenvalues EBANDS = -2987.13162756 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.40245541 eV energy without entropy = -212.37720327 energy(sigma->0) = -212.39403803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- EDDIAG: cpu time 51.5034: real time 51.5146 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 183 RMM-DIIS: cpu time 82.5088: real time 82.5101 ORTHCH: cpu time 1.2569: real time 1.2571 -------------------------------------------- LOOP: cpu time 135.2670: real time 135.2796 eigenvalue-minimisations : 7190 total energy-change (2. order) :-0.3746996E+00 ( 0.4493324E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02943440 eigenvalues EBANDS = -2987.50214495 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.77715506 eV energy without entropy = -212.74772066 energy(sigma->0) = -212.76734359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- EDDIAG: cpu time 52.7509: real time 52.7603 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184 RMM-DIIS: cpu time 79.2167: real time 79.2215 ORTHCH: cpu time 1.2826: real time 1.2827 -------------------------------------------- LOOP: cpu time 133.2472: real time 133.2603 eigenvalue-minimisations : 6826 total energy-change (2. order) : 0.1713247E+00 (-0.3410893E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02654435 eigenvalues EBANDS = -2987.33371031 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.60583037 eV energy without entropy = -212.57928602 energy(sigma->0) = -212.59698225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- EDDIAG: cpu time 50.7560: real time 50.7633 RMM-DIIS: cpu time 80.7046: real time 80.7055 ORTHCH: cpu time 1.2616: real time 1.2617 -------------------------------------------- LOOP: cpu time 132.7224: real time 132.7305 eigenvalue-minimisations : 6669 total energy-change (2. order) :-0.4980738E+00 ( 0.1120520E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02866802 eigenvalues EBANDS = -2987.82966042 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.10390415 eV energy without entropy = -213.07523613 energy(sigma->0) = -213.09434814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- EDDIAG: cpu time 51.1268: real time 51.1345 RMM-DIIS: cpu time 80.3473: real time 80.3578 ORTHCH: cpu time 1.2967: real time 1.2967 -------------------------------------------- LOOP: cpu time 132.7745: real time 132.7927 eigenvalue-minimisations : 6479 total energy-change (2. order) : 0.2745034E+00 (-0.2720044E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02657759 eigenvalues EBANDS = -2987.55724749 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.82940079 eV energy without entropy = -212.80282320 energy(sigma->0) = -212.82054160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- EDDIAG: cpu time 50.7691: real time 50.7774 RMM-DIIS: cpu time 81.0202: real time 81.0406 ORTHCH: cpu time 1.1468: real time 1.1469 -------------------------------------------- LOOP: cpu time 132.9372: real time 132.9667 eigenvalue-minimisations : 6257 total energy-change (2. order) : 0.1575004E-01 (-0.1298005E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02894390 eigenvalues EBANDS = -2987.53913114 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.81365075 eV energy without entropy = -212.78470685 energy(sigma->0) = -212.80400278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- EDDIAG: cpu time 51.8661: real time 51.8766 RMM-DIIS: cpu time 79.1458: real time 79.1647 ORTHCH: cpu time 1.3204: real time 1.3204 -------------------------------------------- LOOP: cpu time 132.3328: real time 132.3615 eigenvalue-minimisations : 6156 total energy-change (2. order) :-0.2572096E-01 (-0.1806491E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02725128 eigenvalues EBANDS = -2987.56654471 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.83937170 eV energy without entropy = -212.81212042 energy(sigma->0) = -212.83028794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- EDDIAG: cpu time 50.1002: real time 50.1092 RMM-DIIS: cpu time 78.1849: real time 78.1860 ORTHCH: cpu time 1.1989: real time 1.1990 -------------------------------------------- LOOP: cpu time 129.4808: real time 129.4909 eigenvalue-minimisations : 6017 total energy-change (2. order) : 0.1328543E+00 ( 0.1113370E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02645222 eigenvalues EBANDS = -2987.43448952 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.70651745 eV energy without entropy = -212.68006523 energy(sigma->0) = -212.69770005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- EDDIAG: cpu time 50.8020: real time 50.8161 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 178 RMM-DIIS: cpu time 78.3387: real time 78.3411 ORTHCH: cpu time 1.3009: real time 1.3011 -------------------------------------------- LOOP: cpu time 130.4436: real time 130.4602 eigenvalue-minimisations : 5992 total energy-change (2. order) : 0.7231850E+00 (-0.2131357E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02705247 eigenvalues EBANDS = -2986.71070427 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.98333245 eV energy without entropy = -211.95627998 energy(sigma->0) = -211.97431496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- EDDIAG: cpu time 50.0795: real time 50.0881 RMM-DIIS: cpu time 78.1910: real time 78.1951 ORTHCH: cpu time 1.1474: real time 1.1475 -------------------------------------------- LOOP: cpu time 129.4172: real time 129.4299 eigenvalue-minimisations : 5925 total energy-change (2. order) :-0.4389700E+00 (-0.1616022E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02730524 eigenvalues EBANDS = -2987.14942149 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.42230244 eV energy without entropy = -212.39499720 energy(sigma->0) = -212.41320070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- EDDIAG: cpu time 52.7767: real time 52.7886 RMM-DIIS: cpu time 77.4372: real time 77.4357 ORTHCH: cpu time 1.2870: real time 1.2869 -------------------------------------------- LOOP: cpu time 131.4999: real time 131.5115 eigenvalue-minimisations : 5670 total energy-change (2. order) : 0.1136522E+00 ( 0.1099072E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02758072 eigenvalues EBANDS = -2987.03549384 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.30865027 eV energy without entropy = -212.28106955 energy(sigma->0) = -212.29945669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- EDDIAG: cpu time 50.8974: real time 50.9032 RMM-DIIS: cpu time 76.8714: real time 76.8698 ORTHCH: cpu time 1.3234: real time 1.3234 -------------------------------------------- LOOP: cpu time 129.0940: real time 129.0980 eigenvalue-minimisations : 5755 total energy-change (2. order) : 0.6441966E+00 (-0.2837800E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02865789 eigenvalues EBANDS = -2986.39022003 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.66445363 eV energy without entropy = -211.63579574 energy(sigma->0) = -211.65490100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- EDDIAG: cpu time 50.1352: real time 50.1439 RMM-DIIS: cpu time 74.3810: real time 74.3790 ORTHCH: cpu time 1.2361: real time 1.2361 -------------------------------------------- LOOP: cpu time 125.7494: real time 125.7560 eigenvalue-minimisations : 5679 total energy-change (2. order) :-0.3919628E-01 (-0.2599173E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02690432 eigenvalues EBANDS = -2986.43116987 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.70364991 eV energy without entropy = -211.67674558 energy(sigma->0) = -211.69468180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- EDDIAG: cpu time 49.9207: real time 49.9295 RMM-DIIS: cpu time 74.2216: real time 74.2197 ORTHCH: cpu time 1.2982: real time 1.2982 -------------------------------------------- LOOP: cpu time 125.4443: real time 125.4501 eigenvalue-minimisations : 5650 total energy-change (2. order) :-0.2726180E-02 (-0.1320492E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02988182 eigenvalues EBANDS = -2986.43091856 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.70637609 eV energy without entropy = -211.67649427 energy(sigma->0) = -211.69641548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- EDDIAG: cpu time 49.5665: real time 49.5716 RMM-DIIS: cpu time 75.9668: real time 75.9651 ORTHCH: cpu time 1.2803: real time 1.2802 -------------------------------------------- LOOP: cpu time 126.8138: real time 126.8172 eigenvalue-minimisations : 5593 total energy-change (2. order) :-0.4428949E+00 (-0.2372624E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02861906 eigenvalues EBANDS = -2986.87507620 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.14927097 eV energy without entropy = -212.12065191 energy(sigma->0) = -212.13973129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- EDDIAG: cpu time 50.9354: real time 50.9473 RMM-DIIS: cpu time 77.1577: real time 77.1557 ORTHCH: cpu time 1.2585: real time 1.2585 -------------------------------------------- LOOP: cpu time 129.3498: real time 129.3605 eigenvalue-minimisations : 5552 total energy-change (2. order) :-0.1068989E+00 ( 0.1114131E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03043022 eigenvalues EBANDS = -2986.98016397 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.25616990 eV energy without entropy = -212.22573968 energy(sigma->0) = -212.24602649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- EDDIAG: cpu time 49.8377: real time 49.8438 RMM-DIIS: cpu time 76.0943: real time 76.0924 ORTHCH: cpu time 1.3762: real time 1.3761 -------------------------------------------- LOOP: cpu time 127.3097: real time 127.3141 eigenvalue-minimisations : 5546 total energy-change (2. order) :-0.7417361E+00 (-0.3396993E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02961539 eigenvalues EBANDS = -2987.72271486 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.99790596 eV energy without entropy = -212.96829057 energy(sigma->0) = -212.98803416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- EDDIAG: cpu time 52.0984: real time 52.1316 RMM-DIIS: cpu time 76.0233: real time 76.0646 ORTHCH: cpu time 1.2498: real time 1.2502 -------------------------------------------- LOOP: cpu time 129.3669: real time 129.4418 eigenvalue-minimisations : 5552 total energy-change (2. order) : 0.3367140E+00 ( 0.1112727E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02855549 eigenvalues EBANDS = -2987.38706072 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.66119192 eV energy without entropy = -212.63263642 energy(sigma->0) = -212.65167342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- EDDIAG: cpu time 50.3812: real time 50.4238 RMM-DIIS: cpu time 76.0871: real time 76.0995 ORTHCH: cpu time 1.2389: real time 1.2389 -------------------------------------------- LOOP: cpu time 127.7113: real time 127.7667 eigenvalue-minimisations : 5392 total energy-change (2. order) : 0.4799536E+00 (-0.2568049E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02645219 eigenvalues EBANDS = -2986.90921038 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.18123828 eV energy without entropy = -212.15478608 energy(sigma->0) = -212.17242088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- EDDIAG: cpu time 49.7088: real time 49.7156 RMM-DIIS: cpu time 75.7273: real time 75.7299 ORTHCH: cpu time 1.1411: real time 1.1429 -------------------------------------------- LOOP: cpu time 126.5759: real time 126.5873 eigenvalue-minimisations : 5424 total energy-change (2. order) :-0.6415282E+00 ( 0.4254729E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02807401 eigenvalues EBANDS = -2987.54911674 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.82276646 eV energy without entropy = -212.79469245 energy(sigma->0) = -212.81340846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- EDDIAG: cpu time 53.6401: real time 53.7280 RMM-DIIS: cpu time 75.4458: real time 75.4433 ORTHCH: cpu time 1.2374: real time 1.2373 -------------------------------------------- LOOP: cpu time 130.3248: real time 130.4087 eigenvalue-minimisations : 5377 total energy-change (2. order) : 0.2836036E+00 (-0.2787780E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02748702 eigenvalues EBANDS = -2987.26610016 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.53916288 eV energy without entropy = -212.51167587 energy(sigma->0) = -212.53000054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- EDDIAG: cpu time 50.3580: real time 50.3649 RMM-DIIS: cpu time 75.4320: real time 75.4728 ORTHCH: cpu time 1.2654: real time 1.2660 -------------------------------------------- LOOP: cpu time 127.0547: real time 127.1030 eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.3206263E+00 ( 0.1131960E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02562320 eigenvalues EBANDS = -2987.58859026 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -212.85978916 eV energy without entropy = -212.83416597 energy(sigma->0) = -212.85124810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- EDDIAG: cpu time 50.0579: real time 50.0918 RMM-DIIS: cpu time 78.4353: real time 78.4809 ORTHCH: cpu time 1.1410: real time 1.1427 -------------------------------------------- LOOP: cpu time 129.6350: real time 129.7161 eigenvalue-minimisations : 5313 total energy-change (2. order) :-0.4754328E+00 (-0.1904237E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02945330 eigenvalues EBANDS = -2988.06019295 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.33522195 eV energy without entropy = -213.30576866 energy(sigma->0) = -213.32540419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- EDDIAG: cpu time 52.3183: real time 52.3541 RMM-DIIS: cpu time 76.7218: real time 76.7192 ORTHCH: cpu time 1.3008: real time 1.3007 -------------------------------------------- LOOP: cpu time 130.3374: real time 130.3705 eigenvalue-minimisations : 5307 total energy-change (2. order) : 0.7865036E-01 (-0.2574809E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02641940 eigenvalues EBANDS = -2987.98457648 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.25657160 eV energy without entropy = -213.23015219 energy(sigma->0) = -213.24776513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- EDDIAG: cpu time 51.9955: real time 52.0010 RMM-DIIS: cpu time 76.1455: real time 76.1483 ORTHCH: cpu time 1.2681: real time 1.2681 -------------------------------------------- LOOP: cpu time 129.4134: real time 129.4217 eigenvalue-minimisations : 5295 total energy-change (2. order) : 0.1273559E+00 ( 0.4278074E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02473921 eigenvalues EBANDS = -2987.85890076 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.12921568 eV energy without entropy = -213.10447647 energy(sigma->0) = -213.12096928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- EDDIAG: cpu time 51.5398: real time 51.5462 RMM-DIIS: cpu time 75.7735: real time 75.7883 ORTHCH: cpu time 1.1549: real time 1.1563 -------------------------------------------- LOOP: cpu time 128.4680: real time 128.4916 eigenvalue-minimisations : 5273 total energy-change (2. order) :-0.1042712E+01 (-0.2022274E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03071195 eigenvalues EBANDS = -2988.89563978 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -214.17192743 eV energy without entropy = -214.14121549 energy(sigma->0) = -214.16169012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- EDDIAG: cpu time 51.2633: real time 51.3564 RMM-DIIS: cpu time 74.8968: real time 74.9451 ORTHCH: cpu time 1.2766: real time 1.2765 -------------------------------------------- LOOP: cpu time 127.4362: real time 127.5763 eigenvalue-minimisations : 5163 total energy-change (2. order) :-0.1012596E+01 ( 0.4060886E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03278015 eigenvalues EBANDS = -2989.90616802 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -215.18452388 eV energy without entropy = -215.15174373 energy(sigma->0) = -215.17359716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- EDDIAG: cpu time 51.4909: real time 51.5066 RMM-DIIS: cpu time 76.8495: real time 76.9008 ORTHCH: cpu time 1.2970: real time 1.2979 -------------------------------------------- LOOP: cpu time 129.6372: real time 129.7052 eigenvalue-minimisations : 5225 total energy-change (2. order) :-0.1797333E+01 ( 0.1559991E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03398175 eigenvalues EBANDS = -2991.70229969 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.98185715 eV energy without entropy = -216.94787540 energy(sigma->0) = -216.97052990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- EDDIAG: cpu time 51.6756: real time 51.7120 RMM-DIIS: cpu time 77.0383: real time 77.0876 ORTHCH: cpu time 1.2941: real time 1.2957 -------------------------------------------- LOOP: cpu time 130.0072: real time 130.0943 eigenvalue-minimisations : 5204 total energy-change (2. order) :-0.1637656E+00 ( 0.4285832E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03103468 eigenvalues EBANDS = -2991.86901232 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.14562271 eV energy without entropy = -217.11458803 energy(sigma->0) = -217.13527782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- EDDIAG: cpu time 51.0117: real time 51.0735 RMM-DIIS: cpu time 75.4233: real time 75.4674 ORTHCH: cpu time 1.2635: real time 1.2643 -------------------------------------------- LOOP: cpu time 127.6995: real time 127.8063 eigenvalue-minimisations : 5205 total energy-change (2. order) :-0.5039083E-01 (-0.3597296E+01) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02866775 eigenvalues EBANDS = -2991.92177008 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.19601354 eV energy without entropy = -217.16734579 energy(sigma->0) = -217.18645762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- EDDIAG: cpu time 51.1458: real time 51.1860 RMM-DIIS: cpu time 76.4047: real time 76.4523 ORTHCH: cpu time 1.3106: real time 1.3145 -------------------------------------------- LOOP: cpu time 128.8625: real time 128.9541 eigenvalue-minimisations : 5123 total energy-change (2. order) :-0.1336930E+01 ( 0.1584552E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.02929636 eigenvalues EBANDS = -2993.25807127 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -218.53294334 eV energy without entropy = -218.50364698 energy(sigma->0) = -218.52317788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- EDDIAG: cpu time 53.2870: real time 53.2977 RMM-DIIS: cpu time 77.2999: real time 77.3028 ORTHCH: cpu time 1.3207: real time 1.3207 -------------------------------------------- LOOP: cpu time 131.9022: real time 131.9159 eigenvalue-minimisations : 5075 total energy-change (2. order) :-0.5766384E-01 ( 0.4325207E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03033758 eigenvalues EBANDS = -2993.31469389 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -218.59060718 eV energy without entropy = -218.56026960 energy(sigma->0) = -218.58049465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- EDDIAG: cpu time 53.6672: real time 53.6753 RMM-DIIS: cpu time 78.0474: real time 78.0475 ORTHCH: cpu time 1.2867: real time 1.2867 -------------------------------------------- LOOP: cpu time 133.0033: real time 133.0115 eigenvalue-minimisations : 5136 total energy-change (2. order) :-0.1324703E+01 ( 0.1591403E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03333069 eigenvalues EBANDS = -2994.63640375 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -219.91531014 eV energy without entropy = -219.88197945 energy(sigma->0) = -219.90419991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- EDDIAG: cpu time 51.6390: real time 51.6469 RMM-DIIS: cpu time 69.8146: real time 69.8539 ORTHCH: cpu time 1.1672: real time 1.1674 -------------------------------------------- LOOP: cpu time 122.6220: real time 122.6695 eigenvalue-minimisations : 5051 total energy-change (2. order) : 0.5311267E+00 ( 0.4370001E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03300144 eigenvalues EBANDS = -2994.10560632 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -219.38418347 eV energy without entropy = -219.35118203 energy(sigma->0) = -219.37318299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- EDDIAG: cpu time 52.0700: real time 52.1230 RMM-DIIS: cpu time 63.9393: real time 63.9860 ORTHCH: cpu time 1.1425: real time 1.1428 -------------------------------------------- LOOP: cpu time 117.1535: real time 117.2549 eigenvalue-minimisations : 5092 total energy-change (2. order) :-0.1507322E+01 ( 0.4248666E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03524293 eigenvalues EBANDS = -2995.61068661 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -220.89150525 eV energy without entropy = -220.85626232 energy(sigma->0) = -220.87975761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- EDDIAG: cpu time 46.9606: real time 46.9948 RMM-DIIS: cpu time 63.5978: real time 63.6326 ORTHCH: cpu time 1.1339: real time 1.1340 -------------------------------------------- LOOP: cpu time 111.6904: real time 111.7581 eigenvalue-minimisations : 5073 total energy-change (2. order) :-0.1350616E+01 ( 0.1591771E+03) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03699131 eigenvalues EBANDS = -2996.95955442 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -222.24212144 eV energy without entropy = -222.20513013 energy(sigma->0) = -222.22979100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- EDDIAG: cpu time 46.8412: real time 46.8783 RMM-DIIS: cpu time 64.2666: real time 64.3050 ORTHCH: cpu time 1.1342: real time 1.1361 -------------------------------------------- LOOP: cpu time 112.2418: real time 112.3191 eigenvalue-minimisations : 5063 total energy-change (2. order) :-0.8105930E+00 ( 0.4461697E+02) number of electron 320.0000008 magnetization -0.0000593 augmentation part 320.0000008 magnetization -0.0000593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36653879 Ewald energy TEWEN = -25319.96418963 -Hartree energ DENC = -8353.99877862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1302.73238010 PAW double counting = 37833.62908686 -37556.51220625 entropy T*S EENTRO = -0.03501562 eigenvalues EBANDS = -2997.77212315 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -223.05271448 eV energy without entropy = -223.01769886 energy(sigma->0) = -223.04104261 -------------------------------------------------------------------------------------------------------- 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) 1-104.9545 2-104.9545 3-104.9545 4-104.9545 5-104.9170 6-104.9170 7-104.9170 8-104.9170 9 -67.7748 10 -67.7748 11 -67.7748 12 -67.7748 13 -68.9962 14 -68.9962 15 -68.9962 16 -68.9962 17 -69.6175 18 -69.6175 19 -69.6175 20 -69.6175 21 -69.6710 22 -69.6710 23 -69.6710 24 -69.6710 25 -68.9692 26 -68.9692 27 -68.9692 28 -68.9692 29 -69.0161 30 -69.0161 31 -69.0161 32 -69.0161 33 -68.9743 34 -68.9743 35 -68.9743 36 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-------------------------------------------------------------------------------------------------------- LOOP+: cpu time 8949.6116: real time 8953.6346 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 1.528 0.804 9.902 12.234 2 1.529 0.804 9.899 12.232 3 1.529 0.804 9.900 12.232 4 1.528 0.803 9.904 12.235 5 1.530 0.801 9.897 12.228 6 1.529 0.802 9.899 12.229 7 1.529 0.801 9.900 12.230 8 1.530 0.801 9.896 12.226 9 2.230 6.143 2.819 11.192 10 2.228 6.143 2.822 11.193 11 2.227 6.146 2.818 11.192 12 2.229 6.144 2.819 11.192 13 1.263 2.789 0.005 4.057 14 1.265 2.789 0.005 4.059 15 1.264 2.789 0.005 4.058 16 1.263 2.789 0.005 4.058 17 1.257 2.891 0.007 4.154 18 1.256 2.892 0.007 4.155 19 1.258 2.892 0.007 4.156 20 1.256 2.893 0.007 4.156 21 1.258 2.887 0.007 4.152 22 1.258 2.885 0.007 4.149 23 1.258 2.886 0.007 4.152 24 1.258 2.887 0.007 4.151 25 1.264 2.789 0.005 4.058 26 1.264 2.788 0.005 4.057 27 1.264 2.788 0.005 4.058 28 1.263 2.789 0.005 4.057 29 1.260 2.867 0.003 4.129 30 1.259 2.866 0.003 4.128 31 1.259 2.866 0.003 4.128 32 1.260 2.866 0.003 4.129 33 1.261 2.867 0.003 4.130 34 1.261 2.866 0.003 4.129 35 1.260 2.866 0.003 4.128 36 1.261 2.866 0.003 4.129 -------------------------------------------------- tot 51.39 99.35 90.59 241.33 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.002 -0.001 -0.060 -0.062 2 -0.002 -0.001 -0.062 -0.064 3 -0.001 -0.001 -0.062 -0.064 4 -0.002 -0.001 -0.058 -0.061 5 -0.001 -0.001 -0.065 -0.068 6 -0.003 -0.000 -0.064 -0.067 7 -0.003 -0.001 -0.062 -0.066 8 -0.002 -0.001 -0.067 -0.070 9 -0.024 -0.069 -0.003 -0.096 10 -0.026 -0.069 -0.001 -0.095 11 -0.026 -0.067 -0.004 -0.097 12 -0.025 -0.069 -0.003 -0.097 13 -0.007 -0.004 -0.000 -0.010 14 -0.005 -0.003 -0.000 -0.008 15 -0.006 -0.003 -0.000 -0.009 16 -0.006 -0.003 -0.000 -0.009 17 -0.006 -0.005 -0.000 -0.011 18 -0.006 -0.004 -0.000 -0.010 19 -0.005 -0.004 -0.000 -0.009 20 -0.007 -0.003 -0.000 -0.009 21 -0.005 -0.003 -0.000 -0.008 22 -0.006 -0.005 -0.000 -0.011 23 -0.005 -0.004 -0.000 -0.009 24 -0.006 -0.003 -0.000 -0.009 25 -0.006 -0.003 -0.000 -0.009 26 -0.005 -0.004 -0.000 -0.009 27 -0.005 -0.003 -0.000 -0.008 28 -0.006 -0.003 -0.000 -0.009 29 -0.007 -0.002 0.000 -0.009 30 -0.008 -0.003 0.000 -0.011 31 -0.007 -0.003 0.000 -0.011 32 -0.007 -0.003 0.000 -0.010 33 -0.006 -0.002 0.000 -0.008 34 -0.006 -0.003 -0.000 -0.009 35 -0.007 -0.003 -0.000 -0.010 36 -0.006 -0.003 0.000 -0.009 -------------------------------------------------- tot -0.26 -0.36 -0.51 -1.13 total amount of memory used by VASP MPI-rank0 97536. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 3721. kBytes fftplans : 1927. kBytes grid : 1337. kBytes one-center: 31. kBytes wavefun : 60520. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 9011.802 User time (sec): 6120.434 System time (sec): 2891.368 Elapsed time (sec): 9016.460 Maximum memory used (kb): 212264. Average memory used (kb): 0. Minor page faults: 174737 Major page faults: 4 Voluntary context switches: 2322