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 2024.09.13 11:28:28 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 64 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Cs_sv 08Apr2002 POTCAR: PAW_PBE In_d 06Sep2000 POTCAR: PAW_PBE Ag 02Apr2005 POTCAR: PAW_PBE Cl 06Sep2000 ----------------------------------------------------------------------------- | | | 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 Cs_sv 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE In_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 Ag 02Apr2005 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 Cl 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= 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 PAW_PBE Cs_sv 08Apr2002 : energy of atom 1 EATOM= -555.6835 kinetic energy error for atom= 0.0137 (will be added to EATOM!!) PAW_PBE In_d 06Sep2000 : energy of atom 2 EATOM=-1576.8302 kinetic energy error for atom= 0.0468 (will be added to EATOM!!) PAW_PBE Ag 02Apr2005 : energy of atom 3 EATOM=-1037.2675 kinetic energy error for atom= 0.0573 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0483 (will be added to EATOM!!) POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 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 0.250 0.250 0.250- 2 0.750 0.750 0.750- 3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53 4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66 5 0.756 0.244 0.244- 3 2.53 4 2.66 6 0.244 0.756 0.756- 3 2.53 4 2.66 7 0.244 0.244 0.756- 3 2.53 4 2.66 8 0.756 0.756 0.244- 3 2.53 4 2.66 9 0.244 0.756 0.244- 3 2.53 4 2.66 10 0.756 0.244 0.756- 3 2.53 4 2.66 LATTYP: Found a face centered cubic cell. ALAT = 10.3890257600 Lattice vectors: A1 = ( 0.0000000000, 5.1945128800, 5.1945128800) A2 = ( 5.1945128800, 0.0000000000, 5.1945128800) A3 = ( 5.1945128800, 5.1945128800, 0.0000000000) 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry O_h . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry O_h . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations. The magnetic configuration has the point symmetry O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 48 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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000 17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000 29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000 39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000 43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 8.000000 0.333333 0.333333 0.000000 6.000000 -0.333333 0.333333 0.000000 12.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.032085 0.032085 0.032085 8.000000 0.000000 0.000000 0.064170 6.000000 0.064170 -0.064170 0.000000 12.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 64 number of dos NEDOS = 301 number of ions NIONS = 10 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 27000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5014 dimension x,y,z NGX = 30 NGY = 30 NGZ = 30 dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60 support grid NGXF= 60 NGYF= 60 NGZF= 60 ions per type = 2 1 1 6 NGX,Y,Z is equivalent to a cutoff of 6.79, 6.79, 6.79 a.u. NGXF,Y,Z is equivalent to a cutoff of 13.58, 13.58, 13.58 a.u. SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp- POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.70 9.70 9.70*2*pi/ulx,y,z ENINI = 262.5 initial cutoff ENAUG = 449.7 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # 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 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.123E-26a.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 = 132.90114.82107.87 35.45 Ionic Valenz ZVAL = 9.00 13.00 11.00 7.00 Atomic Wigner-Seitz radii RWIGS = 2.35 1.44 1.34 0.99 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 84.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 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 = 0.39E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.03 189.17 Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124 Thomas-Fermi vector in A = 2.231827 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 will be updated during run spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 22 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 262.47 volume of cell : 280.33 direct lattice vectors reciprocal lattice vectors 0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416 5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416 5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416 length of vectors 7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 -0.03208514 0.03208514 0.03208514 0.296 0.00000000 0.00000000 0.06417028 0.222 0.06417028 -0.06417028 0.00000000 0.444 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.037 0.33333333 0.00000000 0.00000000 0.296 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.444 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.25000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.75609826 0.24390174 0.24390174 0.24390174 0.75609826 0.75609826 0.24390174 0.24390174 0.75609826 0.75609826 0.75609826 0.24390174 0.24390174 0.75609826 0.24390174 0.75609826 0.24390174 0.75609826 position of ions in cartesian coordinates (Angst): 2.59725644 2.59725644 2.59725644 7.79176932 7.79176932 7.79176932 0.00000000 0.00000000 0.00000000 5.19451288 5.19451288 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 5.19451288 5.19451288 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 2.53390146 5.19451288 5.19451288 7.85512430 5.19451288 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2733 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2695 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2690 k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2708 maximum and minimum number of plane-waves per node : 2733 2690 maximum number of plane-waves: 2733 maximum index in each direction: IXMAX= 10 IYMAX= 9 IZMAX= 9 IXMIN= -10 IYMIN= -10 IZMIN= -9 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 40 to avoid them WARNING: aliasing errors must be expected set NGZ to 40 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 40258. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 6780. kBytes fftplans : 255. kBytes grid : 2544. kBytes one-center: 311. kBytes wavefun : 368. kBytes INWAV: cpu time 0.0000: real time 0.0002 Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 19 NGZ = 19 (NGX = 60 NGY = 60 NGZ = 60) gives a total of 6859 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 84.0000000 magnetization 0.0010000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 283 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.271 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0013: real time 0.0013 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0131: real time 0.0151 SETDIJ: cpu time 0.0056: real time 0.0063 EDDAV: cpu time 0.3613: real time 0.3656 -------------------------------------------- LOOP: cpu time 0.3817: real time 0.3895 eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.2686722E+03 (-0.2927084E+04) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.37068228 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = -0.00241494 eigenvalues EBANDS = -124.69964750 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 268.67221501 eV energy without entropy = 268.67462995 energy(sigma->0) = 268.67301999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.5019: real time 0.5044 -------------------------------------------- LOOP: cpu time 0.5005: real time 0.5024 eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2960917E+03 (-0.2957654E+03) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.37068228 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = 0.00417889 eigenvalues EBANDS = -420.79795406 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -27.41949771 eV energy without entropy = -27.42367661 energy(sigma->0) = -27.42089068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.4020: real time 0.4036 -------------------------------------------- LOOP: cpu time 0.4020: real time 0.4035 eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5796904E+01 (-0.5796711E+01) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.37068228 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = 0.00490416 eigenvalues EBANDS = -426.59558362 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -33.21640201 eV energy without entropy = -33.22130617 energy(sigma->0) = -33.21803673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.8335: real time 0.8363 -------------------------------------------- LOOP: cpu time 0.8335: real time 0.8363 eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2929701E-01 (-0.2929699E-01) number of electron 84.0000000 magnetization 0.0010000 augmentation part 84.0000000 magnetization 0.0010000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.37068228 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = 0.00489963 eigenvalues EBANDS = -426.62487610 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -33.24569902 eV energy without entropy = -33.25059865 energy(sigma->0) = -33.24733223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.3654: real time 0.3668 CHARGE: cpu time 0.0141: real time 0.0143 MIXING: cpu time 0.0012: real time 0.0018 -------------------------------------------- LOOP: cpu time 0.3803: real time 0.3825 eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5519506E-05 (-0.5519741E-05) number of electron 83.9999995 magnetization 0.0002762 augmentation part 2.5792869 magnetization 0.0002343 Broyden mixing: rms(total) = 0.11379E+01 rms(broyden)= 0.11377E+01 rms(prec ) = 0.15267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.33008891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 173.37068228 PAW double counting = 5185.44715616 -5116.74304838 entropy T*S EENTRO = 0.00489963 eigenvalues EBANDS = -426.62488163 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -33.24570454 eV energy without entropy = -33.25060417 energy(sigma->0) = -33.24733775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0099: real time 0.0101 SETDIJ: cpu time 0.0042: real time 0.0042 EDDAV: cpu time 0.6454: real time 0.6474 CHARGE: cpu time 0.0108: real time 0.0111 MIXING: cpu time 0.0002: real time 0.0002 -------------------------------------------- LOOP: cpu time 0.6706: real time 0.6730 eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1427610E+01 (-0.4998629E+00) number of electron 83.9999994 magnetization 0.0000485 augmentation part 2.8469758 magnetization 0.0000790 Broyden mixing: rms(total) = 0.79251E+00 rms(broyden)= 0.79241E+00 rms(prec ) = 0.87419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6690 1.6690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1635.83564895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 174.62091323 PAW double counting = 5898.10881917 -5828.08001406 entropy T*S EENTRO = 0.00355778 eigenvalues EBANDS = -427.26529838 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.81809491 eV energy without entropy = -31.82165269 energy(sigma->0) = -31.81928084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0061: real time 0.0063 SETDIJ: cpu time 0.0040: real time 0.0040 EDDAV: cpu time 0.8346: real time 0.8370 CHARGE: cpu time 0.0116: real time 0.0118 MIXING: cpu time 0.0003: real time 0.0007 -------------------------------------------- LOOP: cpu time 0.8567: real time 0.8599 eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1261318E+00 (-0.7332976E-01) number of electron 83.9999992 magnetization -0.0000271 augmentation part 2.8625538 magnetization 0.0001143 Broyden mixing: rms(total) = 0.39017E+00 rms(broyden)= 0.39011E+00 rms(prec ) = 0.41172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8270 1.0864 2.5676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.93278102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.39300366 PAW double counting = 6676.82237384 -6606.54896333 entropy T*S EENTRO = 0.00351877 eigenvalues EBANDS = -425.05869133 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69196310 eV energy without entropy = -31.69548187 energy(sigma->0) = -31.69313602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0062: real time 0.0064 SETDIJ: cpu time 0.0039: real time 0.0040 EDDAV: cpu time 0.7563: real time 0.7585 CHARGE: cpu time 0.0107: real time 0.0110 MIXING: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 0.7774: real time 0.7801 eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1567508E-02 (-0.6701244E-02) number of electron 83.9999992 magnetization 0.0000522 augmentation part 2.8489656 magnetization 0.0004419 Broyden mixing: rms(total) = 0.41508E-01 rms(broyden)= 0.41490E-01 rms(prec ) = 0.51011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5562 2.4173 1.0056 1.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.42996289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.66104245 PAW double counting = 7298.39016139 -7228.49022482 entropy T*S EENTRO = 0.00351718 eigenvalues EBANDS = -425.45764022 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69353060 eV energy without entropy = -31.69704778 energy(sigma->0) = -31.69470300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0061: real time 0.0063 SETDIJ: cpu time 0.0040: real time 0.0040 EDDAV: cpu time 0.5215: real time 0.5229 CHARGE: cpu time 0.0108: real time 0.0111 MIXING: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 0.5426: real time 0.5445 eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8876324E-03 (-0.4384889E-03) number of electron 83.9999992 magnetization -0.0000591 augmentation part 2.8492594 magnetization -0.0001328 Broyden mixing: rms(total) = 0.15758E-01 rms(broyden)= 0.15758E-01 rms(prec ) = 0.20020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.4022 1.3586 1.0385 0.6583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.88394421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.64827848 PAW double counting = 7334.77034614 -7264.99908575 entropy T*S EENTRO = 0.00351822 eigenvalues EBANDS = -425.86310741 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69441824 eV energy without entropy = -31.69793646 energy(sigma->0) = -31.69559098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0061: real time 0.0063 SETDIJ: cpu time 0.0040: real time 0.0040 EDDAV: cpu time 0.6855: real time 0.6875 CHARGE: cpu time 0.0107: real time 0.0110 MIXING: cpu time 0.0004: real time 0.0010 -------------------------------------------- LOOP: cpu time 0.7067: real time 0.7097 eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3925634E-03 (-0.3872241E-04) number of electron 83.9999992 magnetization -0.0000112 augmentation part 2.8491155 magnetization -0.0000266 Broyden mixing: rms(total) = 0.84973E-02 rms(broyden)= 0.84969E-02 rms(prec ) = 0.11033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 2.4433 1.9091 1.2858 1.0024 0.6523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.84143097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.65285949 PAW double counting = 7335.66271179 -7265.93246736 entropy T*S EENTRO = 0.00351838 eigenvalues EBANDS = -425.86957844 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69481080 eV energy without entropy = -31.69832918 energy(sigma->0) = -31.69598359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0063: real time 0.0064 SETDIJ: cpu time 0.0039: real time 0.0039 EDDAV: cpu time 0.6515: real time 0.6534 CHARGE: cpu time 0.0107: real time 0.0110 MIXING: cpu time 0.0003: real time 0.0003 -------------------------------------------- LOOP: cpu time 0.6728: real time 0.6752 eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2761378E-03 (-0.2223045E-04) number of electron 83.9999992 magnetization 0.0000293 augmentation part 2.8496271 magnetization 0.0000653 Broyden mixing: rms(total) = 0.35976E-02 rms(broyden)= 0.35974E-02 rms(prec ) = 0.45788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 2.4038 2.4038 1.3467 1.0177 0.7909 0.6700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.89333392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.66228234 PAW double counting = 7331.89189548 -7262.19956610 entropy T*S EENTRO = 0.00351826 eigenvalues EBANDS = -425.78945929 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69508694 eV energy without entropy = -31.69860520 energy(sigma->0) = -31.69625969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0063: real time 0.0065 SETDIJ: cpu time 0.0040: real time 0.0040 EDDAV: cpu time 0.8121: real time 0.8145 CHARGE: cpu time 0.0113: real time 0.0116 MIXING: cpu time 0.0004: real time 0.0004 -------------------------------------------- LOOP: cpu time 0.8342: real time 0.8370 eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4663771E-04 (-0.4070360E-05) number of electron 83.9999992 magnetization -0.0000082 augmentation part 2.8497983 magnetization -0.0000155 Broyden mixing: rms(total) = 0.14020E-02 rms(broyden)= 0.14019E-02 rms(prec ) = 0.18459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.4991 2.4991 1.3675 1.0902 0.8673 0.8673 0.6327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1637.98993330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.66862984 PAW double counting = 7327.37284972 -7257.68861530 entropy T*S EENTRO = 0.00351808 eigenvalues EBANDS = -425.69115892 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69513357 eV energy without entropy = -31.69865165 energy(sigma->0) = -31.69630627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0062: real time 0.0064 SETDIJ: cpu time 0.0040: real time 0.0040 EDDAV: cpu time 0.6206: real time 0.6224 CHARGE: cpu time 0.0105: real time 0.0108 MIXING: cpu time 0.0004: real time 0.0004 -------------------------------------------- LOOP: cpu time 0.6417: real time 0.6440 eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1173542E-04 (-0.8977920E-06) number of electron 83.9999992 magnetization -0.0000063 augmentation part 2.8497440 magnetization -0.0000034 Broyden mixing: rms(total) = 0.66451E-03 rms(broyden)= 0.66433E-03 rms(prec ) = 0.81488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.5841 2.5841 1.4448 1.4448 1.0453 1.0453 0.7100 0.6240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.02688592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.67144336 PAW double counting = 7326.50874909 -7256.82758203 entropy T*S EENTRO = 0.00351807 eigenvalues EBANDS = -425.65396419 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69514531 eV energy without entropy = -31.69866338 energy(sigma->0) = -31.69631800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0061: real time 0.0063 SETDIJ: cpu time 0.0040: real time 0.0040 EDDAV: cpu time 0.7441: real time 0.7463 -------------------------------------------- LOOP: cpu time 0.7545: real time 0.7571 eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1430078E-05 (-0.1670620E-06) number of electron 83.9999992 magnetization -0.0000063 augmentation part 2.8497440 magnetization -0.0000034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 218.27460992 Ewald energy TEWEN = -4615.04387422 -Hartree energ DENC = -1638.03930825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 175.67251508 PAW double counting = 7326.57171760 -7256.88999665 entropy T*S EENTRO = 0.00351808 eigenvalues EBANDS = -425.64316891 atomic energy EATOM = 6183.39884060 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.69514674 eV energy without entropy = -31.69866482 energy(sigma->0) = -31.69631943 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1312 1.0774 1.1249 0.9406 (the norm of the test charge is 1.0000) 1 -47.7563 2 -47.7563 3 -98.7646 4 -75.0820 5 -92.7507 6 -92.7507 7 -92.7507 8 -92.7507 9 -92.7507 10 -92.7507 E-fermi : 1.9143 XC(G=0): -8.6492 alpha+bet : -9.0124 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.0434 1.00000 2 -18.0212 1.00000 3 -12.9340 1.00000 4 -12.9340 1.00000 5 -12.8229 1.00000 6 -12.2815 1.00000 7 -12.2815 1.00000 8 -12.2815 1.00000 9 -11.9700 1.00000 10 -11.9700 1.00000 11 -11.9700 1.00000 12 -11.1763 1.00000 13 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