vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 11:59:05 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: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000 4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 18 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 2.000000 0.400000 0.000000 0.000000 2.000000 0.000000 0.200000 0.000000 2.000000 0.200000 0.200000 0.000000 4.000000 0.400000 0.200000 0.000000 4.000000 0.000000 0.400000 0.000000 2.000000 0.200000 0.400000 0.000000 4.000000 0.400000 0.400000 0.000000 4.000000 0.000000 0.000000 0.333333 2.000000 0.200000 0.000000 0.333333 4.000000 0.400000 0.000000 0.333333 4.000000 0.000000 0.200000 0.333333 4.000000 0.200000 0.200000 0.333333 8.000000 0.400000 0.200000 0.333333 8.000000 0.000000 0.400000 0.333333 4.000000 0.200000 0.400000 0.333333 8.000000 0.400000 0.400000 0.333333 8.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.036257 0.000000 0.000000 2.000000 0.072514 0.000000 0.000000 2.000000 0.000000 0.036228 0.000000 2.000000 0.036257 0.036228 0.000000 4.000000 0.072514 0.036228 0.000000 4.000000 0.000000 0.072455 0.000000 2.000000 0.036257 0.072455 0.000000 4.000000 0.072514 0.072455 0.000000 4.000000 0.000000 0.000000 0.019973 2.000000 0.036257 0.000000 0.019973 4.000000 0.072514 0.000000 0.019973 4.000000 0.000000 0.036228 0.019973 4.000000 0.036257 0.036228 0.019973 8.000000 0.072514 0.036228 0.019973 8.000000 0.000000 0.072455 0.019973 4.000000 0.036257 0.072455 0.019973 8.000000 0.072514 0.072455 0.019973 8.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 210 number of dos NEDOS = 3000 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 = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-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) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 508.23 direct lattice vectors reciprocal lattice vectors 5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000 0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000 0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372 length of vectors 5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.03625707 0.00000000 0.00000000 0.027 0.07251414 0.00000000 0.00000000 0.027 0.00000000 0.03622756 0.00000000 0.027 0.03625707 0.03622756 0.00000000 0.053 0.07251414 0.03622756 0.00000000 0.053 0.00000000 0.07245512 0.00000000 0.027 0.03625707 0.07245512 0.00000000 0.053 0.07251414 0.07245512 0.00000000 0.053 0.00000000 0.00000000 0.01997312 0.027 0.03625707 0.00000000 0.01997312 0.053 0.07251414 0.00000000 0.01997312 0.053 0.00000000 0.03622756 0.01997312 0.053 0.03625707 0.03622756 0.01997312 0.107 0.07251414 0.03622756 0.01997312 0.107 0.00000000 0.07245512 0.01997312 0.053 0.03625707 0.07245512 0.01997312 0.107 0.07251414 0.07245512 0.01997312 0.107 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.20000000 0.00000000 0.00000000 0.027 0.40000000 0.00000000 0.00000000 0.027 0.00000000 0.20000000 0.00000000 0.027 0.20000000 0.20000000 0.00000000 0.053 0.40000000 0.20000000 0.00000000 0.053 0.00000000 0.40000000 0.00000000 0.027 0.20000000 0.40000000 0.00000000 0.053 0.40000000 0.40000000 0.00000000 0.053 0.00000000 0.00000000 0.33333333 0.027 0.20000000 0.00000000 0.33333333 0.053 0.40000000 0.00000000 0.33333333 0.053 0.00000000 0.20000000 0.33333333 0.053 0.20000000 0.20000000 0.33333333 0.107 0.40000000 0.20000000 0.33333333 0.107 0.00000000 0.40000000 0.33333333 0.053 0.20000000 0.40000000 0.33333333 0.107 0.40000000 0.40000000 0.33333333 0.107 position of ions in fractional coordinates (direct lattice) 0.02421955 0.01571353 0.07637496 0.97578045 0.51571353 0.92362504 0.47578045 0.51571353 0.07637496 0.52421955 0.01571353 0.92362504 0.97547160 0.02916148 0.42354869 0.02452840 0.52916148 0.57645131 0.52452840 0.52916148 0.42354869 0.47547160 0.02916148 0.57645131 0.49566784 0.99178006 0.24982232 0.50433216 0.49178006 0.75017768 0.00433216 0.49178006 0.24982232 0.99566784 0.99178006 0.75017768 0.91819907 0.42535573 0.35692415 0.08180093 0.92535573 0.64307585 0.58180093 0.92535573 0.35692415 0.41819907 0.42535573 0.64307585 0.27291264 0.67238895 0.27082566 0.72708736 0.17238895 0.72917434 0.22708736 0.17238895 0.27082566 0.77291264 0.67238895 0.72917434 0.78829765 0.73130895 0.22912121 0.21170235 0.23130895 0.77087879 0.71170235 0.23130895 0.22912121 0.28829765 0.73130895 0.77087879 0.92421944 0.91088329 0.85760333 0.07578056 0.41088329 0.14239667 0.57578056 0.41088329 0.85760333 0.42421944 0.91088329 0.14239667 0.74102221 0.73897949 0.00205425 0.25897779 0.23897949 0.99794575 0.75897779 0.23897949 0.00205425 0.24102221 0.73897949 0.99794575 0.75915617 0.75292853 0.50197967 0.24084383 0.25292853 0.49802033 0.74084383 0.25292853 0.50197967 0.25915617 0.75292853 0.49802033 position of ions in cartesian coordinates (Angst): 0.13359904 0.08674904 1.27462885 5.38256621 2.84707838 15.41446465 2.62448358 2.84707838 1.27462885 2.89168167 0.08674904 15.41446465 5.38086254 0.16099058 7.06864369 0.13530271 2.92131992 9.62044981 2.89338533 2.92131992 7.06864369 2.62277992 0.16099058 9.62044981 2.73418571 5.47527920 4.16930806 2.78197954 2.71494986 12.51978544 0.02389691 2.71494986 4.16930806 5.49226834 5.47527920 12.51978544 5.06493780 2.34824380 5.95674051 0.45122745 5.10857314 10.73235299 3.20931007 5.10857314 5.95674051 2.30685518 2.34824380 10.73235299 1.50543122 3.71202989 4.51983476 4.01073403 0.95170055 12.16925874 1.25265140 0.95170055 4.51983476 4.26351385 3.71202989 12.16925874 4.34838010 4.03730710 3.82382530 1.16778515 1.27697776 12.86526820 3.92586777 1.27697776 3.82382530 1.59029748 4.03730710 12.86526820 5.09814716 5.02867574 14.31262216 0.41801809 2.26834640 2.37647134 3.17610072 2.26834640 14.31262216 2.34006453 5.02867574 2.37647134 4.08760096 4.07965354 0.03428357 1.42856429 1.31932420 16.65480993 4.18664691 1.31932420 0.03428357 1.32951834 4.07965354 16.65480993 4.18763088 4.15666142 8.37758565 1.32853437 1.39633208 8.31150785 4.08661699 1.39633208 8.37758565 1.42954826 4.15666142 8.31150785 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703 k-point 2 : 0.2000 0.0000 0.0000 plane waves: 13697 k-point 3 : 0.4000 0.0000 0.0000 plane waves: 13674 k-point 4 : 0.0000 0.2000 0.0000 plane waves: 13701 k-point 5 : 0.2000 0.2000 0.0000 plane waves: 13687 k-point 6 : 0.4000 0.2000 0.0000 plane waves: 13669 k-point 7 : 0.0000 0.4000 0.0000 plane waves: 13668 k-point 8 : 0.2000 0.4000 0.0000 plane waves: 13665 k-point 9 : 0.4000 0.4000 0.0000 plane waves: 13672 k-point 10 : 0.0000 0.0000 0.3333 plane waves: 13686 k-point 11 : 0.2000 0.0000 0.3333 plane waves: 13703 k-point 12 : 0.4000 0.0000 0.3333 plane waves: 13676 k-point 13 : 0.0000 0.2000 0.3333 plane waves: 13716 k-point 14 : 0.2000 0.2000 0.3333 plane waves: 13674 k-point 15 : 0.4000 0.2000 0.3333 plane waves: 13683 k-point 16 : 0.0000 0.4000 0.3333 plane waves: 13672 k-point 17 : 0.2000 0.4000 0.3333 plane waves: 13685 k-point 18 : 0.4000 0.4000 0.3333 plane waves: 13707 maximum and minimum number of plane-waves per node : 228 200 maximum number of plane-waves: 13716 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 64308. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 1862. kBytes fftplans : 1927. kBytes grid : 1337. kBytes one-center: 31. kBytes wavefun : 29151. kBytes INWAV: cpu time 0.0001: real time 0.0002 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 0.0110: real time 0.0123 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.2208: real time 0.2487 SETDIJ: cpu time 0.2698: real time 0.2702 EDDAV: cpu time 111.3434: real time 111.5107 -------------------------------------------- LOOP: cpu time 111.8569: real time 112.0527 eigenvalue-minimisations : 15272 total energy-change (2. order) :-0.1431282E+04 ( 0.1270888E+16) 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 = -0.00433327 eigenvalues EBANDS = -4206.03215667 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1431.28206564 eV energy without entropy = -1431.27773238 energy(sigma->0) = -1431.27989901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 105.0413: real time 105.3040 -------------------------------------------- LOOP: cpu time 105.0488: real time 105.3129 eigenvalue-minimisations : 15248 total energy-change (2. order) : 0.2014693E+04 (-0.3851382E+04) 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 = -0.01091364 eigenvalues EBANDS = -2191.33269197 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 583.41081868 eV energy without entropy = 583.42173232 energy(sigma->0) = 583.41627550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 91.9554: real time 92.1202 -------------------------------------------- LOOP: cpu time 91.9462: real time 92.1110 eigenvalue-minimisations : 16628 total energy-change (2. order) :-0.7700951E+03 (-0.6928452E+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 = -0.00000000 eigenvalues EBANDS = -2961.43873102 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -186.68430673 eV energy without entropy = -186.68430673 energy(sigma->0) = -186.68430673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 87.1025: real time 87.2687 -------------------------------------------- LOOP: cpu time 87.1052: real time 87.2700 eigenvalue-minimisations : 17998 total energy-change (2. order) :-0.7379045E+02 (-0.7050553E+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 = -0.00000000 eigenvalues EBANDS = -3035.22918566 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -260.47476137 eV energy without entropy = -260.47476137 energy(sigma->0) = -260.47476137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 87.2856: real time 87.4442 -------------------------------------------- LOOP: cpu time 87.2861: real time 87.4447 eigenvalue-minimisations : 17448 total energy-change (2. order) :-0.2784415E+01 (-0.2759661E+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 = -0.00000000 eigenvalues EBANDS = -3038.01360040 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.25917611 eV energy without entropy = -263.25917611 energy(sigma->0) = -263.25917611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- EDDIAG: cpu time 23.5514: real time 23.6416 RMM-DIIS: cpu time 81.6893: real time 81.8079 ORTHCH: cpu time 0.5581: real time 0.5591 -------------------------------------------- LOOP: cpu time 105.8068: real time 106.0180 eigenvalue-minimisations : 20140 total energy-change (2. order) : 0.3950848E+01 ( 0.2740047E+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 = -0.00203274 eigenvalues EBANDS = -3034.06072014 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -259.30832859 eV energy without entropy = -259.30629585 energy(sigma->0) = -259.30731222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- EDDIAG: cpu time 22.2310: real time 22.2711 RMM-DIIS: cpu time 106.4372: real time 106.5977 ORTHCH: cpu time 0.5771: real time 0.5780 -------------------------------------------- LOOP: cpu time 129.2461: real time 129.4462 eigenvalue-minimisations : 27081 total energy-change (2. order) : 0.2175357E+01 (-0.1979781E-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 = -0.00266936 eigenvalues EBANDS = -3031.88472645 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -257.13297152 eV energy without entropy = -257.13030216 energy(sigma->0) = -257.13163684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- EDDIAG: cpu time 22.1730: real time 22.2101 RMM-DIIS: cpu time 95.5283: real time 95.7165 ORTHCH: cpu time 0.5699: real time 0.5708 -------------------------------------------- LOOP: cpu time 118.2707: real time 118.4985 eigenvalue-minimisations : 24379 total energy-change (2. order) : 0.2190409E+01 (-0.4817397E-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 = -0.00300876 eigenvalues EBANDS = -3029.69397813 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -254.94256260 eV energy without entropy = -254.93955384 energy(sigma->0) = -254.94105822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- EDDIAG: cpu time 22.0266: real time 22.0644 RMM-DIIS: cpu time 90.4533: real time 90.5880 ORTHCH: cpu time 0.5617: real time 0.5625 -------------------------------------------- LOOP: cpu time 113.0424: real time 113.2141 eigenvalue-minimisations : 22949 total energy-change (2. order) : 0.2182840E+01 (-0.7638720E-04) 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 = -0.00340843 eigenvalues EBANDS = -3027.51073826 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -252.75972240 eV energy without entropy = -252.75631397 energy(sigma->0) = -252.75801819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- EDDIAG: cpu time 21.7988: real time 21.8347 RMM-DIIS: cpu time 64.6087: real time 64.7038 ORTHCH: cpu time 0.5653: real time 0.5664 -------------------------------------------- LOOP: cpu time 86.9727: real time 87.1047 eigenvalue-minimisations : 15693 total energy-change (2. order) : 0.1261746E+01 (-0.4893046E-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 = -0.00368084 eigenvalues EBANDS = -3026.24871936 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -251.49797591 eV energy without entropy = -251.49429507 energy(sigma->0) = -251.49613549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- EDDIAG: cpu time 21.6646: real time 21.7030 RMM-DIIS: cpu time 54.5254: real time 54.6557 ORTHCH: cpu time 0.5740: real time 0.5749 -------------------------------------------- LOOP: cpu time 76.7647: real time 76.9341 eigenvalue-minimisations : 12910 total energy-change (2. order) : 0.1282835E+01 ( 0.1345986E+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 = -0.00383147 eigenvalues EBANDS = -3024.96573404 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -250.21514122 eV energy without entropy = -250.21130975 energy(sigma->0) = -250.21322549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- EDDIAG: cpu time 21.8065: real time 21.8425 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 172 RMM-DIIS: cpu time 46.9390: real time 47.0096 ORTHCH: cpu time 0.5557: real time 0.5567 -------------------------------------------- LOOP: cpu time 69.3009: real time 69.4085 eigenvalue-minimisations : 10392 total energy-change (2. order) : 0.1294807E+01 ( 0.1821537E+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 = -0.00346811 eigenvalues EBANDS = -3023.67129054 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -248.92033437 eV energy without entropy = -248.91686625 energy(sigma->0) = -248.91860031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- EDDIAG: cpu time 21.8261: real time 21.8626 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 196 RMM-DIIS: cpu time 44.0519: real time 44.1154 ORTHCH: cpu time 0.5558: real time 0.5567 -------------------------------------------- LOOP: cpu time 66.4336: real time 66.5358 eigenvalue-minimisations : 9165 total energy-change (2. order) : 0.1275499E+01 (-0.2640135E-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 = -0.00263924 eigenvalues EBANDS = -3022.39662009 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -247.64483504 eV energy without entropy = -247.64219580 energy(sigma->0) = -247.64351542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- EDDIAG: cpu time 22.0810: real time 22.1181 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 173 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 182 RMM-DIIS: cpu time 43.5693: real time 43.6318 ORTHCH: cpu time 0.5999: real time 0.6008 -------------------------------------------- LOOP: cpu time 66.2497: real time 66.3488 eigenvalue-minimisations : 8629 total energy-change (2. order) : 0.1275816E+01 (-0.8930781E-07) 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 = -0.00202124 eigenvalues EBANDS = -3021.12142167 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -246.36901862 eV energy without entropy = -246.36699738 energy(sigma->0) = -246.36800800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- EDDIAG: cpu time 23.5868: real time 23.6250 RMM-DIIS: cpu time 39.6857: real time 39.7449 ORTHCH: cpu time 0.5560: real time 0.5569 -------------------------------------------- LOOP: cpu time 63.8292: real time 63.9275 eigenvalue-minimisations : 8163 total energy-change (2. order) : 0.1276606E+01 (-0.1865155E-06) 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 = -0.00310912 eigenvalues EBANDS = -3019.84372768 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.09241250 eV energy without entropy = -245.08930338 energy(sigma->0) = -245.09085794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- EDDIAG: cpu time 21.3829: real time 21.4673 RMM-DIIS: cpu time 38.7225: real time 38.7802 ORTHCH: cpu time 0.5755: real time 0.5765 -------------------------------------------- LOOP: cpu time 60.6795: real time 60.8226 eigenvalue-minimisations : 7199 total energy-change (2. order) : 0.1276966E+01 (-0.2385168E-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 = -0.00412466 eigenvalues EBANDS = -3018.56574649 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -243.81544686 eV energy without entropy = -243.81132220 energy(sigma->0) = -243.81338453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- EDDIAG: cpu time 23.5226: real time 23.5605 RMM-DIIS: cpu time 36.7491: real time 36.8024 ORTHCH: cpu time 0.5457: real time 0.5466 -------------------------------------------- LOOP: cpu time 60.8176: real time 60.9098 eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.1277184E+01 (-0.1437464E-06) 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 = -0.00445902 eigenvalues EBANDS = -3017.28822790 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -242.53826264 eV energy without entropy = -242.53380361 energy(sigma->0) = -242.53603312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- EDDIAG: cpu time 21.3911: real time 21.4266 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 178 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 168 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184 RMM-DIIS: cpu time 37.2815: real time 37.3399 ORTHCH: cpu time 0.5787: real time 0.5796 -------------------------------------------- LOOP: cpu time 59.2536: real time 59.3484 eigenvalue-minimisations : 5205 total energy-change (2. order) : 0.1277218E+01 (-0.3453958E-06) 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 = -0.00405056 eigenvalues EBANDS = -3016.01141787 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -241.26104414 eV energy without entropy = -241.25699358 energy(sigma->0) = -241.25901886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- EDDIAG: cpu time 23.2031: real time 23.2390 RMM-DIIS: cpu time 34.4137: real time 34.4626 ORTHCH: cpu time 0.5567: real time 0.5576 -------------------------------------------- LOOP: cpu time 58.1724: real time 58.2581 eigenvalue-minimisations : 4824 total energy-change (2. order) : 0.1277064E+01 (-0.1524175E-06) 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 = -0.00278497 eigenvalues EBANDS = -3014.73561954 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.98398022 eV energy without entropy = -239.98119525 energy(sigma->0) = -239.98258774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- EDDIAG: cpu time 21.2203: real time 21.2558 RMM-DIIS: cpu time 33.6881: real time 33.7343 ORTHCH: cpu time 0.5716: real time 0.5726 -------------------------------------------- LOOP: cpu time 55.4780: real time 55.5608 eigenvalue-minimisations : 4565 total energy-change (2. order) : 0.1099680E+01 (-0.1463715E-06) 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 = -0.00056647 eigenvalues EBANDS = -3013.63815846 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.88430063 eV energy without entropy = -238.88373417 energy(sigma->0) = -238.88401740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- EDDIAG: cpu time 23.5846: real time 23.6388 RMM-DIIS: cpu time 33.3595: real time 33.4348 ORTHCH: cpu time 0.5572: real time 0.5581 -------------------------------------------- LOOP: cpu time 57.5024: real time 57.6328 eigenvalue-minimisations : 4251 total energy-change (2. order) : 0.3037800E+00 (-0.3876671E-06) 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 = -0.00200317 eigenvalues EBANDS = -3013.33294177 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.58052065 eV energy without entropy = -238.57851748 energy(sigma->0) = -238.57951907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- EDDIAG: cpu time 20.7798: real time 20.8144 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 169 RMM-DIIS: cpu time 32.1405: real time 32.1879 ORTHCH: cpu time 0.5519: real time 0.5527 -------------------------------------------- LOOP: cpu time 53.4751: real time 53.5579 eigenvalue-minimisations : 3969 total energy-change (2. order) : 0.1257523E+01 (-0.1175907E-06) 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 = -0.00400037 eigenvalues EBANDS = -3012.07342132 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -237.32299740 eV energy without entropy = -237.31899703 energy(sigma->0) = -237.32099721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- EDDIAG: cpu time 23.6913: real time 23.7246 RMM-DIIS: cpu time 33.9258: real time 33.9761 ORTHCH: cpu time 0.5512: real time 0.5522 -------------------------------------------- LOOP: cpu time 58.1685: real time 58.2531 eigenvalue-minimisations : 3926 total energy-change (2. order) :-0.6283943E-01 (-0.4407977E+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 = -0.00346453 eigenvalues EBANDS = -3012.13679658 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -237.38583682 eV energy without entropy = -237.38237229 energy(sigma->0) = -237.38410456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- EDDIAG: cpu time 20.9405: real time 20.9749 RMM-DIIS: cpu time 31.7757: real time 31.8220 ORTHCH: cpu time 0.5553: real time 0.5562 -------------------------------------------- LOOP: cpu time 53.2704: real time 53.3519 eigenvalue-minimisations : 3582 total energy-change (2. order) :-0.3788973E+00 (-0.4853704E+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 = -0.00273491 eigenvalues EBANDS = -3012.51642352 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -237.76473413 eV energy without entropy = -237.76199923 energy(sigma->0) = -237.76336668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- EDDIAG: cpu time 23.3441: real time 23.3760 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 180 RMM-DIIS: cpu time 33.8139: real time 33.8626 ORTHCH: cpu time 0.5484: real time 0.5493 -------------------------------------------- LOOP: cpu time 57.7059: real time 57.7874 eigenvalue-minimisations : 3523 total energy-change (2. order) :-0.3257528E+00 (-0.4753759E+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 = -0.00120052 eigenvalues EBANDS = -3012.84371066 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.09048689 eV energy without entropy = -238.08928637 energy(sigma->0) = -238.08988663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- EDDIAG: cpu time 20.8338: real time 20.8899 RMM-DIIS: cpu time 32.1150: real time 32.1911 ORTHCH: cpu time 0.5520: real time 0.5531 -------------------------------------------- LOOP: cpu time 53.5011: real time 53.6344 eigenvalue-minimisations : 3503 total energy-change (2. order) :-0.3112450E-01 (-0.5690576E+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 = -0.00273491 eigenvalues EBANDS = -3012.87330078 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.12161140 eV energy without entropy = -238.11887649 energy(sigma->0) = -238.12024394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- EDDIAG: cpu time 23.3461: real time 23.3887 RMM-DIIS: cpu time 33.8135: real time 33.8726 ORTHCH: cpu time 0.5587: real time 0.5597 -------------------------------------------- LOOP: cpu time 57.7178: real time 57.8206 eigenvalue-minimisations : 3367 total energy-change (2. order) :-0.5011342E-01 (-0.7836529E+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 = -0.00105919 eigenvalues EBANDS = -3012.92508991 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.17172481 eV energy without entropy = -238.17066562 energy(sigma->0) = -238.17119522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- EDDIAG: cpu time 21.1085: real time 21.1464 RMM-DIIS: cpu time 31.5141: real time 31.5673 ORTHCH: cpu time 0.5450: real time 0.5461 -------------------------------------------- LOOP: cpu time 53.1683: real time 53.2606 eigenvalue-minimisations : 3306 total energy-change (2. order) :-0.4260297E+00 (-0.8954793E+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 = -0.00172630 eigenvalues EBANDS = -3013.35045254 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.59775454 eV energy without entropy = -238.59602825 energy(sigma->0) = -238.59689140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- EDDIAG: cpu time 23.1278: real time 23.1651 RMM-DIIS: cpu time 33.9943: real time 34.0487 ORTHCH: cpu time 0.5459: real time 0.5469 -------------------------------------------- LOOP: cpu time 57.6675: real time 57.7603 eigenvalue-minimisations : 3195 total energy-change (2. order) :-0.7973110E-01 ( 0.1130688E+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 = -0.00172630 eigenvalues EBANDS = -3013.43018364 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.67748565 eV energy without entropy = -238.67575935 energy(sigma->0) = -238.67662250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- EDDIAG: cpu time 21.0016: real time 21.0394 RMM-DIIS: cpu time 31.0631: real time 31.1148 ORTHCH: cpu time 0.5459: real time 0.5469 -------------------------------------------- LOOP: cpu time 52.6111: real time 52.7017 eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2664844E+00 (-0.9167907E+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 = -0.00056647 eigenvalues EBANDS = -3013.16485904 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.41100122 eV energy without entropy = -238.41043475 energy(sigma->0) = -238.41071799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- EDDIAG: cpu time 21.7228: real time 21.7693 RMM-DIIS: cpu time 35.6099: real time 35.6608 ORTHCH: cpu time 0.5511: real time 0.5520 -------------------------------------------- LOOP: cpu time 57.8823: real time 57.9806 eigenvalue-minimisations : 3103 total energy-change (2. order) :-0.2197049E+00 (-0.1035629E+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 = -0.00105919 eigenvalues EBANDS = -3013.38407124 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.63070615 eV energy without entropy = -238.62964695 energy(sigma->0) = -238.63017655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- EDDIAG: cpu time 21.0918: real time 21.1284 RMM-DIIS: cpu time 30.6942: real time 30.7369 ORTHCH: cpu time 0.5614: real time 0.5623 -------------------------------------------- LOOP: cpu time 52.3470: real time 52.4273 eigenvalue-minimisations : 3079 total energy-change (2. order) : 0.1332088E+00 ( 0.2045409E+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 = -0.00106027 eigenvalues EBANDS = -3013.25086132 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.49749730 eV energy without entropy = -238.49643703 energy(sigma->0) = -238.49696716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- EDDIAG: cpu time 21.5746: real time 21.6046 RMM-DIIS: cpu time 35.6770: real time 35.7268 ORTHCH: cpu time 0.5635: real time 0.5645 -------------------------------------------- LOOP: cpu time 57.8146: real time 57.8953 eigenvalue-minimisations : 3077 total energy-change (2. order) : 0.1701301E+00 (-0.8969847E+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 = -0.00056647 eigenvalues EBANDS = -3013.08122506 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.32736724 eV energy without entropy = -238.32680077 energy(sigma->0) = -238.32708401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- EDDIAG: cpu time 21.0000: real time 21.0343 RMM-DIIS: cpu time 30.4138: real time 30.4586 ORTHCH: cpu time 0.5628: real time 0.5637 -------------------------------------------- LOOP: cpu time 51.9778: real time 52.0579 eigenvalue-minimisations : 3011 total energy-change (2. order) :-0.1271084E+00 (-0.8618492E+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 = -0.00056647 eigenvalues EBANDS = -3013.20833348 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.45447566 eV energy without entropy = -238.45390919 energy(sigma->0) = -238.45419243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- EDDIAG: cpu time 21.3156: real time 21.3485 RMM-DIIS: cpu time 34.9244: real time 34.9736 ORTHCH: cpu time 0.5672: real time 0.5680 -------------------------------------------- LOOP: cpu time 56.8074: real time 56.8904 eigenvalue-minimisations : 2883 total energy-change (2. order) : 0.2027439E+00 (-0.7247276E+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 = -0.00179587 eigenvalues EBANDS = -3013.00436015 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.25173173 eV energy without entropy = -238.24993586 energy(sigma->0) = -238.25083379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- EDDIAG: cpu time 21.1672: real time 21.2032 RMM-DIIS: cpu time 30.4510: real time 30.4953 ORTHCH: cpu time 0.5806: real time 0.5816 -------------------------------------------- LOOP: cpu time 52.1980: real time 52.2793 eigenvalue-minimisations : 2987 total energy-change (2. order) : 0.6016748E-01 (-0.6390415E+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 = -0.00056647 eigenvalues EBANDS = -3012.94542207 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.19156425 eV energy without entropy = -238.19099778 energy(sigma->0) = -238.19128101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- EDDIAG: cpu time 21.1855: real time 21.2177 RMM-DIIS: cpu time 35.4276: real time 35.4776 ORTHCH: cpu time 0.5626: real time 0.5634 -------------------------------------------- LOOP: cpu time 57.1754: real time 57.2584 eigenvalue-minimisations : 2885 total energy-change (2. order) :-0.1875992E+00 (-0.1014671E+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 = -0.00107272 eigenvalues EBANDS = -3013.13251501 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.37916344 eV energy without entropy = -238.37809072 energy(sigma->0) = -238.37862708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- EDDIAG: cpu time 21.1848: real time 21.2197 RMM-DIIS: cpu time 29.8577: real time 29.9001 ORTHCH: cpu time 0.5605: real time 0.5613 -------------------------------------------- LOOP: cpu time 51.6039: real time 51.6821 eigenvalue-minimisations : 2795 total energy-change (2. order) : 0.2367555E-01 (-0.7399537E+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 = -0.00195130 eigenvalues EBANDS = -3013.10796088 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.35548789 eV energy without entropy = -238.35353659 energy(sigma->0) = -238.35451224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- EDDIAG: cpu time 21.1172: real time 21.1479 RMM-DIIS: cpu time 35.2614: real time 35.3096 ORTHCH: cpu time 0.6059: real time 0.6069 -------------------------------------------- LOOP: cpu time 56.9830: real time 57.0628 eigenvalue-minimisations : 2893 total energy-change (2. order) :-0.2066909E+00 (-0.7209770E+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 = -0.00056691 eigenvalues EBANDS = -3013.31603618 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.56217880 eV energy without entropy = -238.56161189 energy(sigma->0) = -238.56189534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- EDDIAG: cpu time 21.1102: real time 21.1464 RMM-DIIS: cpu time 29.4607: real time 29.5007 ORTHCH: cpu time 0.5701: real time 0.5710 -------------------------------------------- LOOP: cpu time 51.1439: real time 51.2211 eigenvalue-minimisations : 2730 total energy-change (2. order) :-0.2272294E+00 (-0.1005822E+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 = -0.00319533 eigenvalues EBANDS = -3013.54063715 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.78940819 eV energy without entropy = -238.78621286 energy(sigma->0) = -238.78781053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- EDDIAG: cpu time 21.1566: real time 21.1864 RMM-DIIS: cpu time 34.9764: real time 35.0214 ORTHCH: cpu time 0.6037: real time 0.6121 -------------------------------------------- LOOP: cpu time 56.7353: real time 56.8186 eigenvalue-minimisations : 2763 total energy-change (2. order) : 0.3709352E-01 (-0.9666637E+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 = -0.00120052 eigenvalues EBANDS = -3013.50553845 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -238.75231468 eV energy without entropy = -238.75111416 energy(sigma->0) = -238.75171442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- EDDIAG: cpu time 21.3464: real time 21.3815 RMM-DIIS: cpu time 29.8164: real time 29.8656 ORTHCH: cpu time 0.5676: real time 0.5686 -------------------------------------------- LOOP: cpu time 51.7299: real time 51.8152 eigenvalue-minimisations : 2755 total energy-change (2. order) :-0.3014251E+00 (-0.1032110E+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 = -0.00120822 eigenvalues EBANDS = -3013.80695582 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.05373975 eV energy without entropy = -239.05253152 energy(sigma->0) = -239.05313564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- EDDIAG: cpu time 21.1319: real time 21.1613 RMM-DIIS: cpu time 34.1804: real time 34.2282 ORTHCH: cpu time 0.5831: real time 0.5841 -------------------------------------------- LOOP: cpu time 55.8966: real time 55.9746 eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.2140023E+00 (-0.8390699E+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 = -0.00229940 eigenvalues EBANDS = -3014.01986689 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.26774200 eV energy without entropy = -239.26544260 energy(sigma->0) = -239.26659230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- EDDIAG: cpu time 21.7587: real time 21.7928 RMM-DIIS: cpu time 29.7550: real time 29.7971 ORTHCH: cpu time 0.5588: real time 0.5598 -------------------------------------------- LOOP: cpu time 52.0710: real time 52.1482 eigenvalue-minimisations : 2730 total energy-change (2. order) :-0.3328094E+00 ( 0.1062439E+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 = -0.00172630 eigenvalues EBANDS = -3014.35324939 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.60055139 eV energy without entropy = -239.59882510 energy(sigma->0) = -239.59968824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- EDDIAG: cpu time 21.2385: real time 21.2669 RMM-DIIS: cpu time 33.4664: real time 33.5120 ORTHCH: cpu time 0.6101: real time 0.6113 -------------------------------------------- LOOP: cpu time 55.3174: real time 55.3926 eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.8001995E+00 ( 0.1049258E+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 = -0.00319522 eigenvalues EBANDS = -3015.15197996 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -240.40075089 eV energy without entropy = -240.39755567 energy(sigma->0) = -240.39915328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- EDDIAG: cpu time 22.1320: real time 22.1675 RMM-DIIS: cpu time 29.5330: real time 29.5735 ORTHCH: cpu time 0.5695: real time 0.5704 -------------------------------------------- LOOP: cpu time 52.2336: real time 52.3105 eigenvalue-minimisations : 2676 total energy-change (2. order) :-0.4268902E+00 ( 0.1851169E+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 = -0.00324545 eigenvalues EBANDS = -3015.57881997 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -240.82764113 eV energy without entropy = -240.82439568 energy(sigma->0) = -240.82601841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- EDDIAG: cpu time 21.1961: real time 21.2262 RMM-DIIS: cpu time 32.4738: real time 32.5177 ORTHCH: cpu time 0.6157: real time 0.6167 -------------------------------------------- LOOP: cpu time 54.2869: real time 54.3620 eigenvalue-minimisations : 2743 total energy-change (2. order) :-0.5399503E+00 ( 0.1440252E+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 = -0.00319522 eigenvalues EBANDS = -3016.11882048 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -241.36759141 eV energy without entropy = -241.36439619 energy(sigma->0) = -241.36599380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- EDDIAG: cpu time 22.8332: real time 22.8676 RMM-DIIS: cpu time 29.8751: real time 29.9163 ORTHCH: cpu time 0.5663: real time 0.5673 -------------------------------------------- LOOP: cpu time 53.2747: real time 53.3514 eigenvalue-minimisations : 2666 total energy-change (2. order) : 0.2405452E-01 ( 0.6520730E+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 = -0.00382139 eigenvalues EBANDS = -3016.09413979 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -241.34353689 eV energy without entropy = -241.33971550 energy(sigma->0) = -241.34162619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- EDDIAG: cpu time 21.3297: real time 21.3573 RMM-DIIS: cpu time 31.5733: real time 31.6152 ORTHCH: cpu time 0.5955: real time 0.5965 -------------------------------------------- LOOP: cpu time 53.4979: real time 53.5683 eigenvalue-minimisations : 2658 total energy-change (2. order) :-0.2505399E+00 (-0.9343290E+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 = -0.00382263 eigenvalues EBANDS = -3016.34467848 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -241.59407682 eV energy without entropy = -241.59025419 energy(sigma->0) = -241.59216551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- EDDIAG: cpu time 23.3421: real time 23.3797 RMM-DIIS: cpu time 29.9689: real time 30.0082 ORTHCH: cpu time 0.5736: real time 0.5744 -------------------------------------------- LOOP: cpu time 53.8840: real time 53.9618 eigenvalue-minimisations : 2677 total energy-change (2. order) :-0.6495046E+00 ( 0.1451099E+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 = -0.00382263 eigenvalues EBANDS = -3016.99418308 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -242.24358142 eV energy without entropy = -242.23975879 energy(sigma->0) = -242.24167010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- EDDIAG: cpu time 21.5001: real time 21.5312 RMM-DIIS: cpu time 30.5683: real time 30.6123 ORTHCH: cpu time 0.5984: real time 0.5995 -------------------------------------------- LOOP: cpu time 52.6679: real time 52.7441 eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.4839209E+00 ( 0.1448813E+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 = -0.00425098 eigenvalues EBANDS = -3017.47767566 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -242.72750235 eV energy without entropy = -242.72325137 energy(sigma->0) = -242.72537686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- EDDIAG: cpu time 23.5276: real time 23.5657 RMM-DIIS: cpu time 30.6567: real time 30.6960 ORTHCH: cpu time 0.5769: real time 0.5778 -------------------------------------------- LOOP: cpu time 54.7612: real time 54.8395 eigenvalue-minimisations : 2748 total energy-change (2. order) :-0.1120585E+01 ( 0.1793615E+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 = -0.00442879 eigenvalues EBANDS = -3018.59808318 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -243.84808768 eV energy without entropy = -243.84365889 energy(sigma->0) = -243.84587328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- EDDIAG: cpu time 21.4679: real time 21.4994 RMM-DIIS: cpu time 30.3352: real time 30.3744 ORTHCH: cpu time 0.5766: real time 0.5775 -------------------------------------------- LOOP: cpu time 52.3781: real time 52.4498 eigenvalue-minimisations : 2599 total energy-change (2. order) :-0.5222990E+00 ( 0.1792274E+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 = -0.00435156 eigenvalues EBANDS = -3019.12045944 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -244.37038671 eV energy without entropy = -244.36603515 energy(sigma->0) = -244.36821093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- EDDIAG: cpu time 24.0488: real time 24.0872 RMM-DIIS: cpu time 30.6475: real time 30.6878 ORTHCH: cpu time 0.5808: real time 0.5818 -------------------------------------------- LOOP: cpu time 55.2774: real time 55.3571 eigenvalue-minimisations : 2735 total energy-change (2. order) :-0.6006545E+00 ( 0.1833689E+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 = -0.00442879 eigenvalues EBANDS = -3019.72103671 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -244.97104121 eV energy without entropy = -244.96661241 energy(sigma->0) = -244.96882681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- EDDIAG: cpu time 21.3560: real time 21.3892 RMM-DIIS: cpu time 30.2144: real time 30.2548 ORTHCH: cpu time 0.5760: real time 0.5770 -------------------------------------------- LOOP: cpu time 52.1462: real time 52.2206 eigenvalue-minimisations : 2762 total energy-change (2. order) :-0.6844756E+00 ( 0.8765297E+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 = -0.00445902 eigenvalues EBANDS = -3020.40548206 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.65551680 eV energy without entropy = -245.65105777 energy(sigma->0) = -245.65328728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- EDDIAG: cpu time 23.1636: real time 23.2014 RMM-DIIS: cpu time 32.9159: real time 32.9575 ORTHCH: cpu time 0.5904: real time 0.5914 -------------------------------------------- LOOP: cpu time 56.6696: real time 56.7501 eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.9026487E-01 ( 0.1831341E+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 = -0.00444442 eigenvalues EBANDS = -3020.31523179 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.56525192 eV energy without entropy = -245.56080750 energy(sigma->0) = -245.56302971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- EDDIAG: cpu time 21.3977: real time 21.4284 RMM-DIIS: cpu time 30.3383: real time 30.3792 ORTHCH: cpu time 0.6110: real time 0.6120 -------------------------------------------- LOOP: cpu time 52.3492: real time 52.4219 eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.6492478E+00 ( 0.1811949E+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 = -0.00412466 eigenvalues EBANDS = -3020.96479937 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -246.21449974 eV energy without entropy = -246.21037508 energy(sigma->0) = -246.21243741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- EDDIAG: cpu time 21.3924: real time 21.4283 RMM-DIIS: cpu time 35.1622: real time 35.2062 ORTHCH: cpu time 0.5790: real time 0.5802 -------------------------------------------- LOOP: cpu time 57.1342: real time 57.2154 eigenvalue-minimisations : 2696 total energy-change (2. order) : 0.9661305E-01 ( 0.1507600E+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 = -0.00452747 eigenvalues EBANDS = -3020.86778351 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -246.11788669 eV energy without entropy = -246.11335922 energy(sigma->0) = -246.11562295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- EDDIAG: cpu time 21.1311: real time 21.1872 RMM-DIIS: cpu time 29.4136: real time 29.5037 ORTHCH: cpu time 0.5786: real time 0.5801 -------------------------------------------- LOOP: cpu time 51.1222: real time 51.2701 eigenvalue-minimisations : 2626 total energy-change (2. order) : 0.2234866E+00 ( 0.2962671E+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 = -0.00444315 eigenvalues EBANDS = -3020.64438127 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -245.89440012 eV energy without entropy = -245.88995698 energy(sigma->0) = -245.89217855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- EDDIAG: cpu time 22.8434: real time 22.9279 RMM-DIIS: cpu time 34.9571: real time 35.0238 ORTHCH: cpu time 0.5838: real time 0.5848 -------------------------------------------- LOOP: cpu time 58.3836: real time 58.5355 eigenvalue-minimisations : 2729 total energy-change (2. order) :-0.6315581E+00 ( 0.1776615E+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 = -0.00440283 eigenvalues EBANDS = -3021.27597970 atomic energy EATOM = 33512.50159304 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -246.52595824 eV energy without entropy = -246.52155541 energy(sigma->0) = -246.52375682 -------------------------------------------------------------------------------------------------------- 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 -68.9743 E-fermi : 7.2075 XC(G=0): -10.7455 alpha+bet :-11.9591 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 39.3828 0.00000 2 -5.9787 1.00000 3 0.2081 1.00000 4 1.9066 1.00000 5 -21.2858 1.00000 6 -20.1829 1.00000 7 -18.6610 1.00000 8 -17.7878 1.00000 9 -17.4459 1.00000 10 -17.2324 1.00000 11 -17.1427 1.00000 12 -16.8956 1.00000 13 -16.8852 1.00000 14 -16.8424 1.00000 15 -16.8261 1.00000 16 -16.8051 1.00000 17 -16.9045 1.00000 18 -16.8980 1.00000 19 -16.7821 1.00000 20 -16.8574 1.00000 21 -16.8210 1.00000 22 -16.8197 1.00000 23 -16.5193 1.00000 24 -16.2998 1.00000 25 -16.3313 1.00000 26 -16.1538 1.00000 27 -15.5232 1.00000 28 -14.6519 1.00000 29 -14.4099 1.00000 30 -14.0865 1.00000 31 -13.9003 1.00000 32 -12.0502 1.00000 33 -11.9764 1.00000 34 -11.4766 1.00000 35 -11.4787 1.00000 36 -11.3360 1.00000 37 -11.2126 1.00000 38 -13.2581 1.00000 39 -13.2065 1.00000 40 -11.5035 1.00000 41 -10.9824 1.00000 42 -8.8997 1.00000 43 -7.0524 1.00000 44 -5.4812 1.00000 45 -4.7586 1.00000 46 -4.7014 1.00000 47 -4.9632 1.00000 48 -8.0588 1.00000 49 -9.7112 1.00000 50 -8.1363 1.00000 51 -8.2819 1.00000 52 -7.6655 1.00000 53 -5.2021 1.00000 54 -3.7868 1.00000 55 -4.6958 1.00000 56 -1.5761 1.00000 57 -3.2986 1.00000 58 -4.0555 1.00000 59 -3.0174 1.00000 60 -4.6648 1.00000 61 -0.6393 1.00000 62 -3.1744 1.00000 63 -2.1904 1.00000 64 -3.0343 1.00000 65 -2.4380 1.00000 66 -0.5619 1.00000 67 -1.7685 1.00000 68 -0.4498 1.00000 69 -2.7025 1.00000 70 1.0362 1.00000 71 0.2073 1.00000 72 0.2075 1.00000 73 1.0760 1.00000 74 1.6781 1.00000 75 1.7984 1.00000 76 1.8878 1.00000 77 2.3135 1.00000 78 2.2369 1.00000 79 1.9742 1.00000 80 2.4589 1.00000 81 2.5543 1.00000 82 2.5492 1.00000 83 0.9688 1.00000 84 2.4968 1.00000 85 0.8061 1.00000 86 2.8856 1.00000 87 3.2135 1.00000 88 2.7134 1.00000 89 3.4301 1.00000 90 3.0870 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0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 7.6107: real time 7.6258 FORLOC: cpu time 0.0063: real time 0.0063 FORNL : cpu time 14.1236: real time 14.1447 FORCOR: cpu time 0.2340: real time 0.2364 FORHAR: cpu time 0.0153: real time 0.0154 OFIELD: cpu time 0.0002: real time 0.0002 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -8.29698 E6 (eV) : -4.7943 E8 (eV) : -3.5027 % E8 : 42.22 FORVDW: cpu time 0.5234: real time 0.5331 VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 508.23 direct lattice vectors reciprocal lattice vectors 5.516165250 0.000000000 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0.169E+01 -.139E-08 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.13360 0.08675 1.27463 -0.054224 -0.000845 0.101469 5.38257 2.84708 15.41446 0.054224 -0.000845 -0.101469 2.62448 2.84708 1.27463 0.054224 -0.000845 0.101469 2.89168 0.08675 15.41446 -0.054224 -0.000845 -0.101469 5.38086 0.16099 7.06864 0.056621 -0.000686 -0.088544 0.13530 2.92132 9.62045 -0.056621 -0.000686 0.088544 2.89339 2.92132 7.06864 -0.056621 -0.000686 -0.088544 2.62278 0.16099 9.62045 0.056621 -0.000686 0.088544 2.73419 5.47528 4.16931 0.136222 -0.936029 -0.009072 2.78198 2.71495 12.51979 -0.136222 -0.936029 0.009072 0.02390 2.71495 4.16931 -0.136222 -0.936029 -0.009072 5.49227 5.47528 12.51979 0.136222 -0.936029 0.009072 5.06494 2.34824 5.95674 0.023531 0.048187 0.015459 0.45123 5.10857 10.73235 -0.023531 0.048187 -0.015459 3.20931 5.10857 5.95674 -0.023531 0.048187 0.015459 2.30686 2.34824 10.73235 0.023531 0.048187 -0.015459 1.50543 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1.42955 4.15666 8.31151 -0.015078 -0.026549 0.027924 ----------------------------------------------------------------------------------- total drift: 0.000000 0.097714 0.000002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -254.8229358208 eV energy without entropy= -254.8185329871 energy(sigma->0) = -254.82073440 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2433: real time 0.2437 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 3878.9504: real time 3885.4697 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 20.5 % volume of typ 2: 7.2 % volume of typ 3: 7.7 % total charge # of ion s p d tot ------------------------------------------ 1 1.535 0.829 9.938 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-------------------------------------------------- tot 51.64 99.09 90.59 241.33 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.001 -0.001 -0.021 -0.022 2 -0.001 -0.000 -0.021 -0.022 3 -0.001 -0.000 -0.021 -0.022 4 -0.001 -0.001 -0.023 -0.024 5 -0.001 -0.001 -0.022 -0.023 6 -0.001 -0.000 -0.019 -0.021 7 -0.001 -0.001 -0.020 -0.022 8 -0.002 -0.000 -0.021 -0.023 9 -0.011 -0.033 -0.004 -0.048 10 -0.012 -0.033 -0.004 -0.049 11 -0.011 -0.033 -0.003 -0.048 12 -0.012 -0.033 -0.004 -0.049 13 -0.002 -0.002 -0.000 -0.005 14 -0.002 -0.003 -0.000 -0.005 15 -0.002 -0.003 -0.000 -0.005 16 -0.002 -0.003 -0.000 -0.006 17 -0.003 -0.004 -0.000 -0.007 18 -0.003 -0.004 -0.000 -0.007 19 -0.003 -0.004 -0.000 -0.006 20 -0.003 -0.004 -0.000 -0.007 21 -0.003 -0.004 -0.000 -0.007 22 -0.003 -0.004 -0.000 -0.007 23 -0.003 -0.004 -0.000 -0.006 24 -0.003 -0.004 -0.000 -0.007 25 -0.002 -0.003 -0.000 -0.005 26 -0.002 -0.003 -0.000 -0.005 27 -0.002 -0.003 -0.000 -0.005 28 -0.002 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Average memory used (kb): 0. Minor page faults: 172854 Major page faults: 5 Voluntary context switches: 2299