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 2024.09.29 23:05:14 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 0.472 0.215 0.487- 5 1.65 6 1.65 2 0.556 0.458 0.401- 6 1.64 8 1.64 3 0.332 0.355 0.674- 7 1.65 5 1.65 4 0.366 0.588 0.544- 7 1.64 8 1.64 5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.333 0.103 0.668- 5 1.49 10 0.216 0.224 0.486- 5 1.50 11 0.662 0.242 0.324- 6 1.48 12 0.697 0.319 0.558- 6 1.49 13 0.150 0.537 0.666- 7 1.49 14 0.354 0.574 0.800- 7 1.49 15 0.333 0.835 0.416- 18 0.74 16 0.477 0.682 0.331- 8 1.48 17 0.605 0.671 0.540- 8 1.49 18 0.320 0.819 0.487- 15 0.74 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) 0.471647030 0.214910330 0.487364750 0.555922440 0.458404780 0.401421960 0.332127110 0.355347600 0.674051100 0.366071810 0.588042290 0.543536950 0.334083720 0.220964810 0.577939960 0.601640630 0.306676240 0.443527370 0.297647410 0.516299270 0.674317560 0.502706220 0.604789070 0.454072480 0.332726450 0.103008200 0.668377230 0.216247510 0.223921100 0.485634890 0.662382670 0.242228330 0.324416380 0.697380440 0.319147960 0.557503540 0.150276060 0.537441170 0.666284070 0.354111130 0.574013640 0.799522080 0.333051030 0.834996440 0.415601030 0.476725640 0.682392790 0.330898850 0.605334940 0.670881130 0.539566060 0.320003900 0.819052790 0.487021730 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) 0.47164703 0.21491033 0.48736475 0.55592244 0.45840478 0.40142196 0.33212711 0.35534760 0.67405110 0.36607181 0.58804229 0.54353695 0.33408372 0.22096481 0.57793996 0.60164063 0.30667624 0.44352737 0.29764741 0.51629927 0.67431756 0.50270622 0.60478907 0.45407248 0.33272645 0.10300820 0.66837723 0.21624751 0.22392110 0.48563489 0.66238267 0.24222833 0.32441638 0.69738044 0.31914796 0.55750354 0.15027606 0.53744117 0.66628407 0.35411113 0.57401364 0.79952208 0.33305103 0.83499644 0.41560103 0.47672564 0.68239279 0.33089885 0.60533494 0.67088113 0.53956606 0.32000390 0.81905279 0.48702173 position of ions in cartesian coordinates (Angst): 4.71647030 2.14910330 4.87364750 5.55922440 4.58404780 4.01421960 3.32127110 3.55347600 6.74051100 3.66071810 5.88042290 5.43536950 3.34083720 2.20964810 5.77939960 6.01640630 3.06676240 4.43527370 2.97647410 5.16299270 6.74317560 5.02706220 6.04789070 4.54072480 3.32726450 1.03008200 6.68377230 2.16247510 2.23921100 4.85634890 6.62382670 2.42228330 3.24416380 6.97380440 3.19147960 5.57503540 1.50276060 5.37441170 6.66284070 3.54111130 5.74013640 7.99522080 3.33051030 8.34996440 4.15601030 4.76725640 6.82392790 3.30898850 6.05334940 6.70881130 5.39566060 3.20003900 8.19052790 4.87021730 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4063 (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 : 624 total energy-change (2. order) : 0.3758230E+03 (-0.1427866E+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 = 1097.59769817 -Hartree energ DENC = -2888.89938144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20326990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00568052 eigenvalues EBANDS = -265.80910644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.82297871 eV energy without entropy = 375.81729819 energy(sigma->0) = 375.82108520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3720547E+03 (-0.3583982E+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 = 1097.59769817 -Hartree energ DENC = -2888.89938144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20326990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00549313 eigenvalues EBANDS = -637.86359584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76830192 eV energy without entropy = 3.76280879 energy(sigma->0) = 3.76647088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1004960E+03 (-0.1001644E+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 = 1097.59769817 -Hartree energ DENC = -2888.89938144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20326990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01544730 eigenvalues EBANDS = -738.36957363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72772170 eV energy without entropy = -96.74316901 energy(sigma->0) = -96.73287080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4346828E+01 (-0.4336808E+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 = 1097.59769817 -Hartree energ DENC = -2888.89938144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20326990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02069853 eigenvalues EBANDS = -742.72165333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07455016 eV energy without entropy = -101.09524870 energy(sigma->0) = -101.08144968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8499437E-01 (-0.8495958E-01) number of electron 49.9999889 magnetization augmentation part 2.6955048 magnetization Broyden mixing: rms(total) = 0.22653E+01 rms(broyden)= 0.22645E+01 rms(prec ) = 0.27677E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -2888.89938144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20326990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02025957 eigenvalues EBANDS = -742.80620874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15954454 eV energy without entropy = -101.17980411 energy(sigma->0) = -101.16629773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8605531E+01 (-0.3082122E+01) number of electron 49.9999905 magnetization augmentation part 2.1264039 magnetization Broyden mixing: rms(total) = 0.11876E+01 rms(broyden)= 0.11872E+01 rms(prec ) = 0.13201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -2990.52180215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99496991 PAW double counting = 3150.88365495 -3089.26426892 entropy T*S EENTRO = 0.01807103 eigenvalues EBANDS = -637.89748795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55401377 eV energy without entropy = -92.57208480 energy(sigma->0) = -92.56003745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8657336E+00 (-0.1674066E+00) number of electron 49.9999907 magnetization augmentation part 2.0412321 magnetization Broyden mixing: rms(total) = 0.48053E+00 rms(broyden)= 0.48047E+00 rms(prec ) = 0.58518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.1101 1.4442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3016.86574728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14962133 PAW double counting = 4857.18735711 -4795.68766366 entropy T*S EENTRO = 0.01586904 eigenvalues EBANDS = -612.72056603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68828013 eV energy without entropy = -91.70414916 energy(sigma->0) = -91.69356980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3791281E+00 (-0.5598250E-01) number of electron 49.9999906 magnetization augmentation part 2.0603773 magnetization Broyden mixing: rms(total) = 0.16245E+00 rms(broyden)= 0.16243E+00 rms(prec ) = 0.22227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.1881 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3032.69983516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45188942 PAW double counting = 5624.87436837 -5563.38457258 entropy T*S EENTRO = 0.01451686 eigenvalues EBANDS = -597.79836834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30915207 eV energy without entropy = -91.32366893 energy(sigma->0) = -91.31399102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8332973E-01 (-0.1281785E-01) number of electron 49.9999906 magnetization augmentation part 2.0623952 magnetization Broyden mixing: rms(total) = 0.42667E-01 rms(broyden)= 0.42644E-01 rms(prec ) = 0.86693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5937 2.4709 1.0949 1.0949 1.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3048.53765268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44583904 PAW double counting = 5922.54148924 -5861.10489569 entropy T*S EENTRO = 0.01442131 eigenvalues EBANDS = -582.81787293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22582233 eV energy without entropy = -91.24024364 energy(sigma->0) = -91.23062944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9527227E-02 (-0.4744935E-02) number of electron 49.9999907 magnetization augmentation part 2.0515683 magnetization Broyden mixing: rms(total) = 0.30955E-01 rms(broyden)= 0.30943E-01 rms(prec ) = 0.53932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6553 2.5080 2.5080 0.9472 1.1566 1.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3058.88892898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85260267 PAW double counting = 5937.43836809 -5876.01721206 entropy T*S EENTRO = 0.01465820 eigenvalues EBANDS = -572.84863238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21629511 eV energy without entropy = -91.23095330 energy(sigma->0) = -91.22118117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4899293E-02 (-0.1473030E-02) number of electron 49.9999906 magnetization augmentation part 2.0596286 magnetization Broyden mixing: rms(total) = 0.16465E-01 rms(broyden)= 0.16456E-01 rms(prec ) = 0.31000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6928 2.8545 2.0368 2.0368 0.9389 1.1449 1.1449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3060.01227699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73924467 PAW double counting = 5843.54960644 -5782.07824094 entropy T*S EENTRO = 0.01459628 eigenvalues EBANDS = -571.66697323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22119440 eV energy without entropy = -91.23579068 energy(sigma->0) = -91.22605983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2900166E-02 (-0.3306299E-03) number of electron 49.9999906 magnetization augmentation part 2.0602392 magnetization Broyden mixing: rms(total) = 0.13136E-01 rms(broyden)= 0.13135E-01 rms(prec ) = 0.20793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8071 3.7211 2.6203 1.9641 0.9636 1.0756 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3063.06151627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84346564 PAW double counting = 5867.85182246 -5806.37756871 entropy T*S EENTRO = 0.01455194 eigenvalues EBANDS = -568.72769901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22409457 eV energy without entropy = -91.23864651 energy(sigma->0) = -91.22894521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3962893E-02 (-0.2330028E-03) number of electron 49.9999907 magnetization augmentation part 2.0562785 magnetization Broyden mixing: rms(total) = 0.50362E-02 rms(broyden)= 0.50297E-02 rms(prec ) = 0.91230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8511 4.4809 2.5895 2.1329 1.3786 1.1454 1.1454 0.9682 0.9682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3064.73057413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86621012 PAW double counting = 5872.76138545 -5811.29161889 entropy T*S EENTRO = 0.01459846 eigenvalues EBANDS = -567.08090784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22805746 eV energy without entropy = -91.24265592 energy(sigma->0) = -91.23292361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2882742E-02 (-0.4721952E-04) number of electron 49.9999907 magnetization augmentation part 2.0561724 magnetization Broyden mixing: rms(total) = 0.40823E-02 rms(broyden)= 0.40814E-02 rms(prec ) = 0.61942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 5.7779 2.7171 2.4708 1.6608 0.9142 1.0798 1.0798 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.30640067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87502411 PAW double counting = 5878.85751697 -5817.38808098 entropy T*S EENTRO = 0.01461804 eigenvalues EBANDS = -566.51646704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23094020 eV energy without entropy = -91.24555824 energy(sigma->0) = -91.23581288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2256249E-02 (-0.2047502E-04) number of electron 49.9999907 magnetization augmentation part 2.0560879 magnetization Broyden mixing: rms(total) = 0.33621E-02 rms(broyden)= 0.33619E-02 rms(prec ) = 0.45360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 6.4587 2.8336 2.4874 2.0348 1.1710 1.1710 0.9556 1.0062 1.0977 1.0977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.54364288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87804333 PAW double counting = 5879.29773573 -5817.82996226 entropy T*S EENTRO = 0.01461267 eigenvalues EBANDS = -566.28283241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23319645 eV energy without entropy = -91.24780912 energy(sigma->0) = -91.23806734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1039598E-02 (-0.3711754E-04) number of electron 49.9999907 magnetization augmentation part 2.0577212 magnetization Broyden mixing: rms(total) = 0.25806E-02 rms(broyden)= 0.25784E-02 rms(prec ) = 0.33099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 6.8687 3.1723 2.5528 1.9959 1.1710 1.1710 1.1780 0.9324 0.9324 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.27609815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85884403 PAW double counting = 5869.77579912 -5808.30430432 entropy T*S EENTRO = 0.01459370 eigenvalues EBANDS = -566.53591980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23423605 eV energy without entropy = -91.24882975 energy(sigma->0) = -91.23910062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2627562E-03 (-0.6075989E-05) number of electron 49.9999907 magnetization augmentation part 2.0573029 magnetization Broyden mixing: rms(total) = 0.11968E-02 rms(broyden)= 0.11963E-02 rms(prec ) = 0.15530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0865 7.2920 3.8317 2.6705 2.2544 1.7964 1.1959 1.1959 1.1109 1.1109 0.9157 0.9157 0.7484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.33872217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86259186 PAW double counting = 5872.66888899 -5811.19873831 entropy T*S EENTRO = 0.01461035 eigenvalues EBANDS = -566.47597890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23449881 eV energy without entropy = -91.24910916 energy(sigma->0) = -91.23936892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.2318665E-03 (-0.4531735E-05) number of electron 49.9999907 magnetization augmentation part 2.0570478 magnetization Broyden mixing: rms(total) = 0.81506E-03 rms(broyden)= 0.81469E-03 rms(prec ) = 0.10339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0092 7.3610 4.0653 2.6326 2.4022 1.8446 1.1398 1.1398 1.0509 1.0509 0.9093 0.9093 0.8070 0.8070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.31308907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86185290 PAW double counting = 5873.11246673 -5811.64236345 entropy T*S EENTRO = 0.01461039 eigenvalues EBANDS = -566.50105754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23473067 eV energy without entropy = -91.24934107 energy(sigma->0) = -91.23960080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3139880E-04 (-0.5002201E-06) number of electron 49.9999907 magnetization augmentation part 2.0570081 magnetization Broyden mixing: rms(total) = 0.39712E-03 rms(broyden)= 0.39694E-03 rms(prec ) = 0.51220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0039 7.5591 4.1470 2.6159 2.4495 1.8279 1.1655 1.1655 1.1222 1.1222 0.9564 0.9724 0.9724 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.30194462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86138894 PAW double counting = 5872.99765222 -5811.52753040 entropy T*S EENTRO = 0.01460450 eigenvalues EBANDS = -566.51178208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23476207 eV energy without entropy = -91.24936657 energy(sigma->0) = -91.23963024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3915969E-04 (-0.1314411E-05) number of electron 49.9999907 magnetization augmentation part 2.0570480 magnetization Broyden mixing: rms(total) = 0.54692E-03 rms(broyden)= 0.54656E-03 rms(prec ) = 0.69543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 7.7927 4.6347 2.6660 2.6660 1.8600 1.8600 0.9504 0.9504 1.0942 1.0942 1.0769 1.0769 0.9267 0.9267 0.8023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.29526969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86110826 PAW double counting = 5873.11753080 -5811.64738259 entropy T*S EENTRO = 0.01460132 eigenvalues EBANDS = -566.51823870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23480123 eV energy without entropy = -91.24940255 energy(sigma->0) = -91.23966834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1796937E-04 (-0.2918997E-06) number of electron 49.9999907 magnetization augmentation part 2.0570294 magnetization Broyden mixing: rms(total) = 0.35422E-03 rms(broyden)= 0.35421E-03 rms(prec ) = 0.44915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0022 7.9166 4.7944 2.7991 2.5348 2.0351 2.0351 1.0126 1.0126 1.1323 1.1323 1.0546 1.0546 0.9360 0.9360 0.8247 0.8247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.30290199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86156634 PAW double counting = 5873.75870110 -5812.28871955 entropy T*S EENTRO = 0.01460419 eigenvalues EBANDS = -566.51091866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23481920 eV energy without entropy = -91.24942339 energy(sigma->0) = -91.23968726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.4909654E-05 (-0.3575464E-06) number of electron 49.9999907 magnetization augmentation part 2.0570294 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1097.59769817 -Hartree energ DENC = -3065.31114683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86206060 PAW double counting = 5874.05357427 -5812.58372609 entropy T*S EENTRO = 0.01460616 eigenvalues EBANDS = -566.50304158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23482411 eV energy without entropy = -91.24943027 energy(sigma->0) = -91.23969283 -------------------------------------------------------------------------------------------------------- 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 -79.6713 2 -79.6850 3 -79.7278 4 -79.7629 5 -93.1711 6 -93.1208 7 -93.1851 8 -93.1307 9 -39.6878 10 -39.6701 11 -39.6903 12 -39.6301 13 -39.7161 14 -39.7061 15 -40.4050 16 -39.6902 17 -39.6592 18 -40.4285 E-fermi : -5.7387 XC(G=0): -2.5824 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3319 2.00000 2 -23.8071 2.00000 3 -23.7801 2.00000 4 -23.2417 2.00000 5 -14.2523 2.00000 6 -13.0318 2.00000 7 -13.0141 2.00000 8 -11.0278 2.00000 9 -10.3535 2.00000 10 -9.7870 2.00000 11 -9.5531 2.00000 12 -9.2418 2.00000 13 -9.1587 2.00000 14 -8.8971 2.00000 15 -8.6934 2.00000 16 -8.4668 2.00000 17 -8.0615 2.00000 18 -7.7107 2.00000 19 -7.5980 2.00000 20 -7.1494 2.00000 21 -6.9420 2.00000 22 -6.8089 2.00000 23 -6.2391 2.00229 24 -6.1866 2.00685 25 -5.9026 1.98979 26 0.1839 0.00000 27 0.4168 0.00000 28 0.4452 0.00000 29 0.6100 0.00000 30 0.7834 0.00000 31 1.2906 0.00000 32 1.4023 0.00000 33 1.4931 0.00000 34 1.5381 0.00000 35 1.7703 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3323 2.00000 2 -23.8074 2.00000 3 -23.7806 2.00000 4 -23.2423 2.00000 5 -14.2525 2.00000 6 -13.0322 2.00000 7 -13.0144 2.00000 8 -11.0284 2.00000 9 -10.3521 2.00000 10 -9.7883 2.00000 11 -9.5536 2.00000 12 -9.2424 2.00000 13 -9.1600 2.00000 14 -8.8973 2.00000 15 -8.6934 2.00000 16 -8.4675 2.00000 17 -8.0619 2.00000 18 -7.7116 2.00000 19 -7.5989 2.00000 20 -7.1506 2.00000 21 -6.9432 2.00000 22 -6.8101 2.00000 23 -6.2354 2.00249 24 -6.1870 2.00678 25 -5.9093 2.00489 26 0.3193 0.00000 27 0.3595 0.00000 28 0.5667 0.00000 29 0.6642 0.00000 30 0.7512 0.00000 31 0.9385 0.00000 32 1.3692 0.00000 33 1.4225 0.00000 34 1.7001 0.00000 35 1.7240 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 ----------------------------------------------------------------------------------------------- -.357E+02 0.194E+03 0.661E+02 0.373E+02 -.213E+03 -.754E+02 -.157E+01 0.188E+02 0.934E+01 -.561E-05 -.317E-03 -.139E-04 -.116E+03 -.422E+02 0.169E+03 0.117E+03 0.437E+02 -.188E+03 -.140E+01 -.142E+01 0.191E+02 0.697E-04 0.710E-04 -.418E-03 0.646E+02 0.624E+02 -.192E+03 -.582E+02 -.681E+02 0.210E+03 -.640E+01 0.561E+01 -.186E+02 0.202E-04 -.181E-03 0.320E-03 0.983E+02 -.153E+03 0.129E+02 -.112E+03 0.163E+03 -.209E+02 0.133E+02 -.106E+02 0.802E+01 -.222E-03 0.357E-03 -.131E-03 0.118E+03 0.139E+03 -.169E+02 -.121E+03 -.141E+03 0.169E+02 0.252E+01 0.226E+01 -.371E-01 0.323E-03 0.173E-03 0.408E-04 -.170E+03 0.759E+02 0.384E+02 0.173E+03 -.764E+02 -.384E+02 -.341E+01 0.342E+00 0.142E-02 -.413E-03 0.749E-04 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2.20965 5.77940 0.012355 0.015381 0.031171 6.01641 3.06676 4.43527 -0.019081 -0.111413 0.055316 2.97647 5.16299 6.74318 -0.042891 -0.056448 0.077317 5.02706 6.04789 4.54072 0.224593 -0.069096 -0.106964 3.32726 1.03008 6.68377 -0.019942 0.003610 -0.048511 2.16248 2.23921 4.85635 0.102143 -0.018477 0.073943 6.62383 2.42228 3.24416 0.008591 -0.006554 0.026276 6.97380 3.19148 5.57504 -0.029321 -0.117760 -0.010893 1.50276 5.37441 6.66284 0.066137 -0.011235 -0.033920 3.54111 5.74014 7.99522 -0.000445 -0.033034 -0.041073 3.33051 8.34996 4.15601 -0.021350 0.238358 -0.225517 4.76726 6.82393 3.30899 -0.091390 0.021529 -0.002511 6.05335 6.70881 5.39566 0.052056 -0.035138 -0.006143 3.20004 8.19053 4.87022 -0.134852 0.110800 0.215069 ----------------------------------------------------------------------------------- total drift: 0.020682 0.001570 0.007121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2348241098 eV energy without entropy= -91.2494302709 energy(sigma->0) = -91.23969283 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.966 0.005 4.209 2 1.237 2.975 0.005 4.217 3 1.237 2.968 0.005 4.210 4 1.236 2.978 0.005 4.219 5 0.672 0.950 0.299 1.921 6 0.672 0.956 0.304 1.932 7 0.673 0.956 0.305 1.934 8 0.674 0.959 0.307 1.939 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.71 1.24 26.12 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): 158.532 User time (sec): 157.768 System time (sec): 0.764 Elapsed time (sec): 158.710 Maximum memory used (kb): 889780. Average memory used (kb): N/A Minor page faults: 117815 Major page faults: 0 Voluntary context switches: 2238