vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:23:08 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 POTCAR: PAW_PBE Si 05Jan2001 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 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.458 0.264 0.484- 5 1.63 6 1.64 2 0.543 0.493 0.371- 6 1.64 8 1.65 3 0.304 0.361 0.686- 7 1.64 5 1.64 4 0.298 0.627 0.629- 18 0.96 7 1.64 5 0.325 0.241 0.576- 9 1.48 10 1.49 1 1.63 3 1.64 6 0.588 0.347 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.251 0.509 0.733- 14 1.48 13 1.49 4 1.64 3 1.64 8 0.565 0.656 0.369- 15 1.49 17 1.49 16 1.50 2 1.65 9 0.342 0.114 0.650- 5 1.48 10 0.207 0.237 0.485- 5 1.49 11 0.649 0.269 0.320- 6 1.48 12 0.684 0.367 0.544- 6 1.49 13 0.103 0.500 0.751- 7 1.49 14 0.318 0.545 0.860- 7 1.48 15 0.431 0.718 0.354- 8 1.49 16 0.650 0.693 0.251- 8 1.50 17 0.630 0.702 0.496- 8 1.49 18 0.265 0.630 0.539- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.457554410 0.263945040 0.484232800 0.542925540 0.492826300 0.371323790 0.304323270 0.361095420 0.685748370 0.297818470 0.626542170 0.629220820 0.324595810 0.240712760 0.576099670 0.588356140 0.347273870 0.431083560 0.251243740 0.508795210 0.733309030 0.565237070 0.655819140 0.369074100 0.341757810 0.113846560 0.650388610 0.206868240 0.236913130 0.485474040 0.649006390 0.269383710 0.320235230 0.683531540 0.366761950 0.544284920 0.103182550 0.500217830 0.750679220 0.318165280 0.545217070 0.860134680 0.431167950 0.718200960 0.354478700 0.649559400 0.693416720 0.250879300 0.629904610 0.701825330 0.495628320 0.264887870 0.629724830 0.538782420 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title 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 = 1 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 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 = 0.13E+47 mass= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 non-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 10 real space projection 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 : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.45755441 0.26394504 0.48423280 0.54292554 0.49282630 0.37132379 0.30432327 0.36109542 0.68574837 0.29781847 0.62654217 0.62922082 0.32459581 0.24071276 0.57609967 0.58835614 0.34727387 0.43108356 0.25124374 0.50879521 0.73330903 0.56523707 0.65581914 0.36907410 0.34175781 0.11384656 0.65038861 0.20686824 0.23691313 0.48547404 0.64900639 0.26938371 0.32023523 0.68353154 0.36676195 0.54428492 0.10318255 0.50021783 0.75067922 0.31816528 0.54521707 0.86013468 0.43116795 0.71820096 0.35447870 0.64955940 0.69341672 0.25087930 0.62990461 0.70182533 0.49562832 0.26488787 0.62972483 0.53878242 position of ions in cartesian coordinates (Angst): 4.57554410 2.63945040 4.84232800 5.42925540 4.92826300 3.71323790 3.04323270 3.61095420 6.85748370 2.97818470 6.26542170 6.29220820 3.24595810 2.40712760 5.76099670 5.88356140 3.47273870 4.31083560 2.51243740 5.08795210 7.33309030 5.65237070 6.55819140 3.69074100 3.41757810 1.13846560 6.50388610 2.06868240 2.36913130 4.85474040 6.49006390 2.69383710 3.20235230 6.83531540 3.66761950 5.44284920 1.03182550 5.00217830 7.50679220 3.18165280 5.45217070 8.60134680 4.31167950 7.18200960 3.54478700 6.49559400 6.93416720 2.50879300 6.29904610 7.01825330 4.95628320 2.64887870 6.29724830 5.38782420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3643216E+03 (-0.1433155E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2643.04042649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86756903 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00089633 eigenvalues EBANDS = -275.50422170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.32158426 eV energy without entropy = 364.32248059 energy(sigma->0) = 364.32188304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3633747E+03 (-0.3511021E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2643.04042649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86756903 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144973 eigenvalues EBANDS = -638.88129204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.94685998 eV energy without entropy = 0.94541025 energy(sigma->0) = 0.94637674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9703689E+02 (-0.9673802E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2643.04042649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86756903 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02336364 eigenvalues EBANDS = -735.94009499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.09002906 eV energy without entropy = -96.11339270 energy(sigma->0) = -96.09781694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4286707E+01 (-0.4276982E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2643.04042649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86756903 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02807845 eigenvalues EBANDS = -740.23151682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37673608 eV energy without entropy = -100.40481452 energy(sigma->0) = -100.38609556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8213817E-01 (-0.8211628E-01) number of electron 49.9999935 magnetization augmentation part 2.6842282 magnetization Broyden mixing: rms(total) = 0.22392E+01 rms(broyden)= 0.22381E+01 rms(prec ) = 0.27514E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2643.04042649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86756903 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02785886 eigenvalues EBANDS = -740.31343539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.45887425 eV energy without entropy = -100.48673310 energy(sigma->0) = -100.46816053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8738568E+01 (-0.3146555E+01) number of electron 49.9999947 magnetization augmentation part 2.1212916 magnetization Broyden mixing: rms(total) = 0.11790E+01 rms(broyden)= 0.11786E+01 rms(prec ) = 0.13134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 1.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2747.06628745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67442434 PAW double counting = 3124.50690309 -3062.94715297 entropy T*S EENTRO = 0.02607212 eigenvalues EBANDS = -632.82415817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72030609 eV energy without entropy = -91.74637821 energy(sigma->0) = -91.72899680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8499782E+00 (-0.1802941E+00) number of electron 49.9999949 magnetization augmentation part 2.0338725 magnetization Broyden mixing: rms(total) = 0.48491E+00 rms(broyden)= 0.48484E+00 rms(prec ) = 0.59230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 1.1315 1.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2773.74446271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79947109 PAW double counting = 4780.44849244 -4719.01137439 entropy T*S EENTRO = 0.02583070 eigenvalues EBANDS = -607.29817799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87032790 eV energy without entropy = -90.89615860 energy(sigma->0) = -90.87893814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3908012E+00 (-0.5526363E-01) number of electron 49.9999948 magnetization augmentation part 2.0547049 magnetization Broyden mixing: rms(total) = 0.17035E+00 rms(broyden)= 0.17034E+00 rms(prec ) = 0.23231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1999 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2789.10724012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06192062 PAW double counting = 5506.73216740 -5445.30371004 entropy T*S EENTRO = 0.02533465 eigenvalues EBANDS = -592.79789216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47952671 eV energy without entropy = -90.50486136 energy(sigma->0) = -90.48797159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9056876E-01 (-0.1347133E-01) number of electron 49.9999947 magnetization augmentation part 2.0589327 magnetization Broyden mixing: rms(total) = 0.43580E-01 rms(broyden)= 0.43557E-01 rms(prec ) = 0.87559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 2.3731 1.1105 1.1105 1.4776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2805.16598825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09649311 PAW double counting = 5820.30493134 -5758.92974763 entropy T*S EENTRO = 0.02536875 eigenvalues EBANDS = -577.62990822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38895795 eV energy without entropy = -90.41432670 energy(sigma->0) = -90.39741420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6060586E-02 (-0.4421228E-02) number of electron 49.9999947 magnetization augmentation part 2.0487831 magnetization Broyden mixing: rms(total) = 0.32393E-01 rms(broyden)= 0.32378E-01 rms(prec ) = 0.57089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 2.1936 2.1936 0.9065 1.1199 1.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2813.44883358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45007673 PAW double counting = 5855.01609409 -5793.65537631 entropy T*S EENTRO = 0.02542378 eigenvalues EBANDS = -569.68017504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38289736 eV energy without entropy = -90.40832115 energy(sigma->0) = -90.39137196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4332835E-02 (-0.6789409E-03) number of electron 49.9999947 magnetization augmentation part 2.0520126 magnetization Broyden mixing: rms(total) = 0.11858E-01 rms(broyden)= 0.11849E-01 rms(prec ) = 0.33119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 2.6289 2.1768 1.0364 1.0364 1.1358 1.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2814.69108734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40725609 PAW double counting = 5804.91032038 -5743.51602928 entropy T*S EENTRO = 0.02534806 eigenvalues EBANDS = -568.43293106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38723020 eV energy without entropy = -90.41257826 energy(sigma->0) = -90.39567955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3031118E-02 (-0.4040308E-03) number of electron 49.9999947 magnetization augmentation part 2.0532824 magnetization Broyden mixing: rms(total) = 0.10439E-01 rms(broyden)= 0.10436E-01 rms(prec ) = 0.22514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 2.7080 2.7080 1.1883 1.1883 0.9782 1.0592 1.0592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2817.38643911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49427857 PAW double counting = 5807.91025894 -5746.50831843 entropy T*S EENTRO = 0.02532996 eigenvalues EBANDS = -565.83526421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39026132 eV energy without entropy = -90.41559128 energy(sigma->0) = -90.39870464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4357357E-02 (-0.1176220E-03) number of electron 49.9999947 magnetization augmentation part 2.0538242 magnetization Broyden mixing: rms(total) = 0.80685E-02 rms(broyden)= 0.80676E-02 rms(prec ) = 0.14402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7095 3.6191 2.3950 2.3950 0.9494 1.1136 1.1136 1.0452 1.0452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2818.63541857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48746758 PAW double counting = 5789.03117628 -5727.61961685 entropy T*S EENTRO = 0.02533219 eigenvalues EBANDS = -564.59345226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39461867 eV energy without entropy = -90.41995087 energy(sigma->0) = -90.40306274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3547601E-02 (-0.1507596E-03) number of electron 49.9999947 magnetization augmentation part 2.0514532 magnetization Broyden mixing: rms(total) = 0.47879E-02 rms(broyden)= 0.47848E-02 rms(prec ) = 0.78716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7492 4.5992 2.5538 2.3453 1.0062 1.0062 1.1427 1.1427 1.0549 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.19305967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53823173 PAW double counting = 5806.11568324 -5744.70809730 entropy T*S EENTRO = 0.02534231 eigenvalues EBANDS = -563.08615955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39816628 eV energy without entropy = -90.42350858 energy(sigma->0) = -90.40661371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1568080E-02 (-0.1770077E-04) number of electron 49.9999947 magnetization augmentation part 2.0518088 magnetization Broyden mixing: rms(total) = 0.26746E-02 rms(broyden)= 0.26743E-02 rms(prec ) = 0.48190E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8752 5.4863 2.7446 2.5603 1.6460 1.0701 1.0701 0.9416 1.0736 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.23995684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52516603 PAW double counting = 5799.03567887 -5737.62633129 entropy T*S EENTRO = 0.02531540 eigenvalues EBANDS = -563.02949947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39973436 eV energy without entropy = -90.42504975 energy(sigma->0) = -90.40817282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.1849406E-02 (-0.5812345E-04) number of electron 49.9999947 magnetization augmentation part 2.0529868 magnetization Broyden mixing: rms(total) = 0.35408E-02 rms(broyden)= 0.35388E-02 rms(prec ) = 0.46765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8162 6.0095 2.8275 2.4026 1.7974 0.9209 1.0627 1.0627 1.0236 1.0236 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.24750501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51543483 PAW double counting = 5796.38053620 -5734.96987779 entropy T*S EENTRO = 0.02529012 eigenvalues EBANDS = -563.01535507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40158376 eV energy without entropy = -90.42687389 energy(sigma->0) = -90.41001380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1249451E-03 (-0.5140131E-05) number of electron 49.9999947 magnetization augmentation part 2.0527299 magnetization Broyden mixing: rms(total) = 0.25149E-02 rms(broyden)= 0.25148E-02 rms(prec ) = 0.33552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7757 6.0820 2.8475 2.2813 2.0401 1.1144 1.1144 0.9095 0.9832 1.0050 1.0050 0.9631 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.26903303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51620014 PAW double counting = 5797.12354112 -5735.71351757 entropy T*S EENTRO = 0.02530368 eigenvalues EBANDS = -562.99409600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40170871 eV energy without entropy = -90.42701238 energy(sigma->0) = -90.41014327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3270703E-03 (-0.1003847E-04) number of electron 49.9999947 magnetization augmentation part 2.0525629 magnetization Broyden mixing: rms(total) = 0.84722E-03 rms(broyden)= 0.84531E-03 rms(prec ) = 0.13922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9190 6.8323 3.6544 2.6041 2.1806 1.5614 1.0799 1.0799 0.9256 0.9256 1.0310 1.0310 1.0206 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.24318299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51380282 PAW double counting = 5797.50236642 -5736.09219419 entropy T*S EENTRO = 0.02530834 eigenvalues EBANDS = -563.01802913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40203578 eV energy without entropy = -90.42734412 energy(sigma->0) = -90.41047189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.3015449E-03 (-0.4148215E-05) number of electron 49.9999947 magnetization augmentation part 2.0523147 magnetization Broyden mixing: rms(total) = 0.79856E-03 rms(broyden)= 0.79808E-03 rms(prec ) = 0.10480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9309 7.1025 4.0290 2.5089 2.5089 1.7675 1.0052 1.0052 1.0366 1.0366 0.9343 0.9786 0.9786 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.26945566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51536007 PAW double counting = 5799.66333783 -5738.25389440 entropy T*S EENTRO = 0.02530642 eigenvalues EBANDS = -562.99288454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40233732 eV energy without entropy = -90.42764374 energy(sigma->0) = -90.41077280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7692634E-04 (-0.7073334E-06) number of electron 49.9999947 magnetization augmentation part 2.0522302 magnetization Broyden mixing: rms(total) = 0.68292E-03 rms(broyden)= 0.68286E-03 rms(prec ) = 0.86476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0075 7.5597 4.5087 2.6128 2.6128 1.9693 1.6547 1.0648 1.0648 1.0407 1.0407 1.0669 1.0669 0.9285 0.9609 0.9609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.26390283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51518927 PAW double counting = 5799.36700514 -5737.95746217 entropy T*S EENTRO = 0.02530523 eigenvalues EBANDS = -562.99844184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40241425 eV energy without entropy = -90.42771947 energy(sigma->0) = -90.41084932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.4478740E-04 (-0.1451415E-05) number of electron 49.9999947 magnetization augmentation part 2.0522728 magnetization Broyden mixing: rms(total) = 0.23454E-03 rms(broyden)= 0.23379E-03 rms(prec ) = 0.30431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9735 7.6691 4.6208 2.6623 2.6623 2.2301 1.7879 1.0500 1.0500 1.0412 1.0412 1.0529 1.0529 0.9669 0.9669 0.9103 0.8113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.25025861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51468271 PAW double counting = 5798.48570104 -5737.07586820 entropy T*S EENTRO = 0.02530238 eigenvalues EBANDS = -563.01191131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40245904 eV energy without entropy = -90.42776142 energy(sigma->0) = -90.41089316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8540041E-05 (-0.4345287E-06) number of electron 49.9999947 magnetization augmentation part 2.0522728 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.27474176 -Hartree energ DENC = -2820.24567707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51439577 PAW double counting = 5798.20196911 -5736.79206326 entropy T*S EENTRO = 0.02530180 eigenvalues EBANDS = -563.01628687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40246758 eV energy without entropy = -90.42776937 energy(sigma->0) = -90.41090151 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7161 2 -79.6521 3 -79.6280 4 -79.6764 5 -93.1158 6 -93.0924 7 -92.9013 8 -92.7398 9 -39.7021 10 -39.7206 11 -39.5849 12 -39.6209 13 -39.4786 14 -39.5171 15 -39.7556 16 -39.6363 17 -39.6681 18 -44.1042 E-fermi : -5.7798 XC(G=0): -2.6700 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2652 2.00000 2 -24.0356 2.00000 3 -23.6543 2.00000 4 -23.3415 2.00000 5 -14.1608 2.00000 6 -13.4385 2.00000 7 -12.6553 2.00000 8 -11.6757 2.00000 9 -10.4759 2.00000 10 -9.7741 2.00000 11 -9.4675 2.00000 12 -9.1243 2.00000 13 -8.9921 2.00000 14 -8.7352 2.00000 15 -8.3489 2.00000 16 -8.1227 2.00000 17 -7.9138 2.00000 18 -7.6857 2.00000 19 -7.2385 2.00000 20 -6.8371 2.00000 21 -6.7201 2.00000 22 -6.4543 2.00002 23 -6.3987 2.00011 24 -6.0560 2.06487 25 -5.9219 1.92699 26 -0.1164 0.00000 27 0.1680 0.00000 28 0.5913 0.00000 29 0.6667 0.00000 30 0.7185 0.00000 31 1.0981 0.00000 32 1.4969 0.00000 33 1.5835 0.00000 34 1.6455 0.00000 35 1.6932 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2657 2.00000 2 -24.0360 2.00000 3 -23.6550 2.00000 4 -23.3419 2.00000 5 -14.1611 2.00000 6 -13.4387 2.00000 7 -12.6558 2.00000 8 -11.6763 2.00000 9 -10.4749 2.00000 10 -9.7748 2.00000 11 -9.4698 2.00000 12 -9.1235 2.00000 13 -8.9921 2.00000 14 -8.7361 2.00000 15 -8.3496 2.00000 16 -8.1228 2.00000 17 -7.9147 2.00000 18 -7.6860 2.00000 19 -7.2396 2.00000 20 -6.8382 2.00000 21 -6.7213 2.00000 22 -6.4556 2.00002 23 -6.4012 2.00010 24 -6.0487 2.06717 25 -5.9298 1.95234 26 0.0057 0.00000 27 0.2722 0.00000 28 0.5256 0.00000 29 0.6416 0.00000 30 0.7710 0.00000 31 0.9345 0.00000 32 1.1929 0.00000 33 1.4965 0.00000 34 1.6624 0.00000 35 1.8069 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.315E+02 0.155E+03 0.611E+02 0.323E+02 -.167E+03 -.691E+02 -.685E+00 0.120E+02 0.790E+01 -.629E-04 -.929E-03 0.326E-05 -.267E+02 -.431E+02 0.125E+03 0.133E+02 0.395E+02 -.137E+03 0.134E+02 0.349E+01 0.117E+02 0.511E-03 -.686E-04 0.504E-03 0.432E+02 0.742E+02 -.141E+03 -.366E+02 -.794E+02 0.153E+03 -.651E+01 0.500E+01 -.125E+02 -.684E-03 -.367E-03 -.156E-03 0.132E+02 -.185E+03 -.206E+02 0.109E+02 0.208E+03 0.386E+02 -.239E+02 -.224E+02 -.180E+02 0.329E-03 0.104E-02 0.504E-03 0.953E+02 0.145E+03 0.208E-01 -.976E+02 -.148E+03 -.301E+00 0.221E+01 0.290E+01 0.464E+00 0.723E-04 -.859E-03 -.491E-03 -.155E+03 0.676E+02 0.255E+02 0.159E+03 -.684E+02 -.256E+02 -.400E+01 0.804E+00 0.748E-01 0.594E-03 -.211E-02 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2.40713 5.76100 -0.045244 0.183096 0.183236 5.88356 3.47274 4.31084 0.003489 -0.050721 -0.014515 2.51244 5.08795 7.33309 -0.124605 -0.154038 0.287792 5.65237 6.55819 3.69074 0.087220 0.061260 -0.045304 3.41758 1.13847 6.50389 -0.005154 -0.095361 0.049542 2.06868 2.36913 4.85474 -0.079282 -0.021584 -0.058376 6.49006 2.69384 3.20235 0.004179 -0.048920 0.013237 6.83532 3.66762 5.44285 -0.011642 0.013453 -0.001352 1.03183 5.00218 7.50679 0.013724 0.049343 -0.108911 3.18165 5.45217 8.60135 0.038674 -0.028313 0.069016 4.31168 7.18201 3.54479 -0.088726 0.100396 -0.001539 6.49559 6.93417 2.50879 -0.048567 -0.025806 0.118536 6.29905 7.01825 4.95628 0.009556 0.011711 -0.049041 2.64888 6.29725 5.38782 -0.166547 0.011843 -0.296712 ----------------------------------------------------------------------------------- total drift: -0.008885 0.016027 0.010121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4024675759 eV energy without entropy= -90.4277693722 energy(sigma->0) = -90.41090151 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.984 0.004 4.222 2 1.234 2.978 0.005 4.217 3 1.234 2.980 0.004 4.219 4 1.244 2.958 0.011 4.212 5 0.671 0.961 0.314 1.945 6 0.669 0.959 0.311 1.939 7 0.675 0.969 0.310 1.953 8 0.687 0.978 0.205 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.150 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.78 1.16 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.231 User time (sec): 157.391 System time (sec): 0.840 Elapsed time (sec): 158.329 Maximum memory used (kb): 888528. Average memory used (kb): N/A Minor page faults: 174586 Major page faults: 0 Voluntary context switches: 2531