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 07:08:14 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 0.463 0.258 0.479- 6 1.64 5 1.64 2 0.556 0.477 0.350- 6 1.64 8 1.65 3 0.323 0.373 0.679- 5 1.64 7 1.65 4 0.270 0.637 0.626- 18 0.97 7 1.65 5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.330 0.122 0.644- 5 1.49 10 0.210 0.259 0.479- 5 1.49 11 0.665 0.250 0.327- 6 1.48 12 0.684 0.370 0.543- 6 1.49 13 0.107 0.494 0.750- 7 1.49 14 0.323 0.544 0.862- 7 1.49 15 0.405 0.679 0.310- 8 1.49 16 0.646 0.707 0.278- 8 1.49 17 0.554 0.685 0.503- 8 1.50 18 0.358 0.675 0.612- 4 0.97 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) 0.463125580 0.258018390 0.478530410 0.555913600 0.477340490 0.349769270 0.322529530 0.372724090 0.679230750 0.269951360 0.636640590 0.625702700 0.327064160 0.250345440 0.569880690 0.596484410 0.337646010 0.426167740 0.254095110 0.512473970 0.733539520 0.539746310 0.640860460 0.359621180 0.330153240 0.121664720 0.644453860 0.209577330 0.259439030 0.478638460 0.664867840 0.250422080 0.327493730 0.683572380 0.369907560 0.542841390 0.107453970 0.494006080 0.749920420 0.322775660 0.543510370 0.861941630 0.405082130 0.679436590 0.310238910 0.645842100 0.707203610 0.278174680 0.553582970 0.685441530 0.502574560 0.358268240 0.675436780 0.612337980 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) 0.46312558 0.25801839 0.47853041 0.55591360 0.47734049 0.34976927 0.32252953 0.37272409 0.67923075 0.26995136 0.63664059 0.62570270 0.32706416 0.25034544 0.56988069 0.59648441 0.33764601 0.42616774 0.25409511 0.51247397 0.73353952 0.53974631 0.64086046 0.35962118 0.33015324 0.12166472 0.64445386 0.20957733 0.25943903 0.47863846 0.66486784 0.25042208 0.32749373 0.68357238 0.36990756 0.54284139 0.10745397 0.49400608 0.74992042 0.32277566 0.54351037 0.86194163 0.40508213 0.67943659 0.31023891 0.64584210 0.70720361 0.27817468 0.55358297 0.68544153 0.50257456 0.35826824 0.67543678 0.61233798 position of ions in cartesian coordinates (Angst): 4.63125580 2.58018390 4.78530410 5.55913600 4.77340490 3.49769270 3.22529530 3.72724090 6.79230750 2.69951360 6.36640590 6.25702700 3.27064160 2.50345440 5.69880690 5.96484410 3.37646010 4.26167740 2.54095110 5.12473970 7.33539520 5.39746310 6.40860460 3.59621180 3.30153240 1.21664720 6.44453860 2.09577330 2.59439030 4.78638460 6.64867840 2.50422080 3.27493730 6.83572380 3.69907560 5.42841390 1.07453970 4.94006080 7.49920420 3.22775660 5.43510370 8.61941630 4.05082130 6.79436590 3.10238910 6.45842100 7.07203610 2.78174680 5.53582970 6.85441530 5.02574560 3.58268240 6.75436780 6.12337980 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4056 (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) : 0.3653322E+03 (-0.1429725E+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 = 833.46762998 -Hartree energ DENC = -2628.39300435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82829981 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00161353 eigenvalues EBANDS = -272.29715961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.33219736 eV energy without entropy = 365.33058383 energy(sigma->0) = 365.33165952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621166E+03 (-0.3490353E+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 = 833.46762998 -Hartree energ DENC = -2628.39300435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82829981 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00259951 eigenvalues EBANDS = -634.41479171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21555124 eV energy without entropy = 3.21295173 energy(sigma->0) = 3.21468473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9862968E+02 (-0.9828542E+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 = 833.46762998 -Hartree energ DENC = -2628.39300435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82829981 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02102996 eigenvalues EBANDS = -733.06290325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41412985 eV energy without entropy = -95.43515981 energy(sigma->0) = -95.42113984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4798306E+01 (-0.4786607E+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 = 833.46762998 -Hartree energ DENC = -2628.39300435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82829981 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03102676 eigenvalues EBANDS = -737.87120591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21243571 eV energy without entropy = -100.24346247 energy(sigma->0) = -100.22277796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9591445E-01 (-0.9586336E-01) number of electron 49.9999998 magnetization augmentation part 2.6706399 magnetization Broyden mixing: rms(total) = 0.22185E+01 rms(broyden)= 0.22175E+01 rms(prec ) = 0.27286E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2628.39300435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82829981 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03060654 eigenvalues EBANDS = -737.96670015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30835016 eV energy without entropy = -100.33895671 energy(sigma->0) = -100.31855235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8617105E+01 (-0.3092694E+01) number of electron 49.9999998 magnetization augmentation part 2.1073999 magnetization Broyden mixing: rms(total) = 0.11657E+01 rms(broyden)= 0.11653E+01 rms(prec ) = 0.12979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2731.27227797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59419420 PAW double counting = 3101.37562205 -3039.78532609 entropy T*S EENTRO = 0.02331801 eigenvalues EBANDS = -631.72955698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69124560 eV energy without entropy = -91.71456361 energy(sigma->0) = -91.69901827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8020396E+00 (-0.1829381E+00) number of electron 49.9999998 magnetization augmentation part 2.0207693 magnetization Broyden mixing: rms(total) = 0.48366E+00 rms(broyden)= 0.48359E+00 rms(prec ) = 0.58881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 1.1422 1.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2757.28021952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67690054 PAW double counting = 4718.57335329 -4657.09076439 entropy T*S EENTRO = 0.02122938 eigenvalues EBANDS = -606.89248646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88920598 eV energy without entropy = -90.91043537 energy(sigma->0) = -90.89628244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3757120E+00 (-0.5520802E-01) number of electron 49.9999997 magnetization augmentation part 2.0439741 magnetization Broyden mixing: rms(total) = 0.16734E+00 rms(broyden)= 0.16733E+00 rms(prec ) = 0.22667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2036 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2772.09323152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91236299 PAW double counting = 5430.90195247 -5369.41991489 entropy T*S EENTRO = 0.01950070 eigenvalues EBANDS = -592.93694491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51349398 eV energy without entropy = -90.53299468 energy(sigma->0) = -90.51999421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8283568E-01 (-0.1328498E-01) number of electron 49.9999997 magnetization augmentation part 2.0471380 magnetization Broyden mixing: rms(total) = 0.42222E-01 rms(broyden)= 0.42199E-01 rms(prec ) = 0.83317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 2.3947 1.1074 1.1074 1.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2787.92595644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94048148 PAW double counting = 5737.40780825 -5675.98129956 entropy T*S EENTRO = 0.01868093 eigenvalues EBANDS = -577.99315415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43065830 eV energy without entropy = -90.44933923 energy(sigma->0) = -90.43688528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4564258E-02 (-0.4702467E-02) number of electron 49.9999997 magnetization augmentation part 2.0360585 magnetization Broyden mixing: rms(total) = 0.32094E-01 rms(broyden)= 0.32080E-01 rms(prec ) = 0.53534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 2.2921 2.2921 0.9208 1.1252 1.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2796.68914574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31544091 PAW double counting = 5774.87274897 -5713.46095815 entropy T*S EENTRO = 0.01814024 eigenvalues EBANDS = -569.58510144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42609404 eV energy without entropy = -90.44423428 energy(sigma->0) = -90.43214079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4029700E-02 (-0.7449773E-03) number of electron 49.9999997 magnetization augmentation part 2.0392715 magnetization Broyden mixing: rms(total) = 0.12345E-01 rms(broyden)= 0.12343E-01 rms(prec ) = 0.30655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 2.6706 1.9464 1.0090 1.2321 1.2287 1.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2797.31567617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24572633 PAW double counting = 5717.77143717 -5656.32475353 entropy T*S EENTRO = 0.01781546 eigenvalues EBANDS = -568.92745418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43012374 eV energy without entropy = -90.44793920 energy(sigma->0) = -90.43606223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3519093E-02 (-0.6837653E-03) number of electron 49.9999997 magnetization augmentation part 2.0434875 magnetization Broyden mixing: rms(total) = 0.13511E-01 rms(broyden)= 0.13502E-01 rms(prec ) = 0.23251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 2.6019 2.6019 0.9533 1.1205 1.1205 1.0770 1.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2799.73530917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32064126 PAW double counting = 5719.21815490 -5657.76012425 entropy T*S EENTRO = 0.01741759 eigenvalues EBANDS = -566.59720435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43364284 eV energy without entropy = -90.45106043 energy(sigma->0) = -90.43944870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2376918E-02 (-0.1716631E-03) number of electron 49.9999997 magnetization augmentation part 2.0414174 magnetization Broyden mixing: rms(total) = 0.74867E-02 rms(broyden)= 0.74849E-02 rms(prec ) = 0.14506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6322 3.2542 2.5761 1.9379 0.9246 1.0850 1.0850 1.0974 1.0974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2800.66401004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31698058 PAW double counting = 5704.39589587 -5642.93729725 entropy T*S EENTRO = 0.01738286 eigenvalues EBANDS = -565.66775295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43601976 eV energy without entropy = -90.45340261 energy(sigma->0) = -90.44181404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3135374E-02 (-0.1442292E-03) number of electron 49.9999997 magnetization augmentation part 2.0400211 magnetization Broyden mixing: rms(total) = 0.67688E-02 rms(broyden)= 0.67657E-02 rms(prec ) = 0.10012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 4.3565 2.4175 2.4175 1.1465 1.1465 1.0652 0.8869 0.9517 0.9517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.06856998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35060077 PAW double counting = 5712.92249878 -5651.46409113 entropy T*S EENTRO = 0.01721584 eigenvalues EBANDS = -564.29959059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43915513 eV energy without entropy = -90.45637096 energy(sigma->0) = -90.44489374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1709375E-02 (-0.3177002E-04) number of electron 49.9999997 magnetization augmentation part 2.0391014 magnetization Broyden mixing: rms(total) = 0.54911E-02 rms(broyden)= 0.54902E-02 rms(prec ) = 0.77660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7356 4.9363 2.5500 2.4636 1.0666 1.0666 1.2541 1.0847 1.0847 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.59062263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36575113 PAW double counting = 5717.03674688 -5655.58077342 entropy T*S EENTRO = 0.01710888 eigenvalues EBANDS = -563.79185652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44086450 eV energy without entropy = -90.45797338 energy(sigma->0) = -90.44656746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1383116E-02 (-0.1043115E-03) number of electron 49.9999997 magnetization augmentation part 2.0413472 magnetization Broyden mixing: rms(total) = 0.36749E-02 rms(broyden)= 0.36690E-02 rms(prec ) = 0.51516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8517 5.9954 2.9040 2.5659 1.8145 1.0194 1.0194 1.1166 1.1166 0.9756 0.9756 0.8664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.49376890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34998031 PAW double counting = 5710.72713857 -5649.26662047 entropy T*S EENTRO = 0.01708141 eigenvalues EBANDS = -563.87883972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44224762 eV energy without entropy = -90.45932904 energy(sigma->0) = -90.44794143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.7960427E-03 (-0.1355648E-04) number of electron 49.9999997 magnetization augmentation part 2.0413454 magnetization Broyden mixing: rms(total) = 0.32790E-02 rms(broyden)= 0.32788E-02 rms(prec ) = 0.40938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8797 6.5046 3.0946 2.3441 2.3441 1.0359 1.0359 1.1392 1.1392 1.0089 1.0089 1.0162 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.53855167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34780737 PAW double counting = 5711.54045050 -5650.08050566 entropy T*S EENTRO = 0.01710023 eigenvalues EBANDS = -563.83212561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44304366 eV energy without entropy = -90.46014390 energy(sigma->0) = -90.44874374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3285031E-03 (-0.1025418E-04) number of electron 49.9999997 magnetization augmentation part 2.0411933 magnetization Broyden mixing: rms(total) = 0.15134E-02 rms(broyden)= 0.15124E-02 rms(prec ) = 0.19397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9422 6.9721 3.5804 2.4934 2.3638 1.7137 1.0605 1.0605 1.1313 1.1313 0.9902 0.9902 0.8806 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.49166479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34384073 PAW double counting = 5712.44099510 -5650.98040428 entropy T*S EENTRO = 0.01708631 eigenvalues EBANDS = -563.87600642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44337217 eV energy without entropy = -90.46045847 energy(sigma->0) = -90.44906760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1534408E-03 (-0.6864861E-05) number of electron 49.9999997 magnetization augmentation part 2.0404979 magnetization Broyden mixing: rms(total) = 0.90997E-03 rms(broyden)= 0.90854E-03 rms(prec ) = 0.11329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 7.2146 4.0049 2.6506 2.1781 1.8422 1.0471 1.0471 1.1139 1.1139 1.0849 1.0849 0.9806 0.8438 0.7892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.55489748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34847418 PAW double counting = 5715.83122389 -5654.37176954 entropy T*S EENTRO = 0.01707772 eigenvalues EBANDS = -563.81641556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44352561 eV energy without entropy = -90.46060333 energy(sigma->0) = -90.44921818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3240235E-04 (-0.4592596E-06) number of electron 49.9999997 magnetization augmentation part 2.0404879 magnetization Broyden mixing: rms(total) = 0.93633E-03 rms(broyden)= 0.93624E-03 rms(prec ) = 0.11387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9579 7.5467 4.1247 2.5372 2.3174 2.3174 1.0792 1.0792 1.1282 1.1282 1.2573 1.1233 1.1233 0.9251 0.8410 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.55043697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34833537 PAW double counting = 5715.48907920 -5654.02969532 entropy T*S EENTRO = 0.01708837 eigenvalues EBANDS = -563.82070984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44355801 eV energy without entropy = -90.46064638 energy(sigma->0) = -90.44925413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3941216E-04 (-0.8016263E-06) number of electron 49.9999997 magnetization augmentation part 2.0405285 magnetization Broyden mixing: rms(total) = 0.57078E-03 rms(broyden)= 0.57067E-03 rms(prec ) = 0.72545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9249 7.5823 4.3022 2.7755 2.7755 2.1140 1.0725 1.0725 1.4312 1.0549 1.0549 1.1087 1.1087 0.9215 0.8339 0.8339 0.7563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.53780795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34794933 PAW double counting = 5714.11159717 -5652.65221005 entropy T*S EENTRO = 0.01709532 eigenvalues EBANDS = -563.83300241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44359742 eV energy without entropy = -90.46069274 energy(sigma->0) = -90.44929586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6431820E-05 (-0.5940763E-06) number of electron 49.9999997 magnetization augmentation part 2.0405285 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.46762998 -Hartree energ DENC = -2802.52577793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34724335 PAW double counting = 5713.75292437 -5652.29332043 entropy T*S EENTRO = 0.01708625 eigenvalues EBANDS = -563.84454064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44360385 eV energy without entropy = -90.46069010 energy(sigma->0) = -90.44929927 -------------------------------------------------------------------------------------------------------- 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 -79.6983 2 -79.7326 3 -79.6481 4 -79.6119 5 -93.1158 6 -93.1313 7 -92.9633 8 -92.9048 9 -39.6473 10 -39.6377 11 -39.6698 12 -39.6471 13 -39.6170 14 -39.5666 15 -39.8212 16 -39.8272 17 -39.9533 18 -43.8672 E-fermi : -5.8156 XC(G=0): -2.6599 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1933 2.00000 2 -24.0102 2.00000 3 -23.6736 2.00000 4 -23.3440 2.00000 5 -14.1179 2.00000 6 -13.3893 2.00000 7 -12.6471 2.00000 8 -11.6081 2.00000 9 -10.6068 2.00000 10 -9.7142 2.00000 11 -9.4646 2.00000 12 -9.2503 2.00000 13 -9.0473 2.00000 14 -8.6091 2.00000 15 -8.4570 2.00000 16 -8.2200 2.00000 17 -7.9319 2.00000 18 -7.7604 2.00000 19 -7.1490 2.00000 20 -6.8787 2.00000 21 -6.7491 2.00000 22 -6.5638 2.00000 23 -6.3350 2.00149 24 -6.2133 2.01659 25 -5.9762 1.98158 26 -0.0258 0.00000 27 0.0324 0.00000 28 0.5306 0.00000 29 0.6618 0.00000 30 0.7131 0.00000 31 1.0794 0.00000 32 1.3721 0.00000 33 1.4957 0.00000 34 1.6357 0.00000 35 1.6372 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1938 2.00000 2 -24.0108 2.00000 3 -23.6741 2.00000 4 -23.3444 2.00000 5 -14.1181 2.00000 6 -13.3896 2.00000 7 -12.6477 2.00000 8 -11.6084 2.00000 9 -10.6064 2.00000 10 -9.7140 2.00000 11 -9.4672 2.00000 12 -9.2506 2.00000 13 -9.0471 2.00000 14 -8.6095 2.00000 15 -8.4570 2.00000 16 -8.2196 2.00000 17 -7.9330 2.00000 18 -7.7612 2.00000 19 -7.1512 2.00000 20 -6.8804 2.00000 21 -6.7497 2.00000 22 -6.5649 2.00000 23 -6.3376 2.00140 24 -6.2073 2.01824 25 -5.9819 1.99544 26 0.0116 0.00000 27 0.1164 0.00000 28 0.5791 0.00000 29 0.6706 0.00000 30 0.7712 0.00000 31 0.9275 0.00000 32 1.2281 0.00000 33 1.4294 0.00000 34 1.6292 0.00000 35 1.6885 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 ----------------------------------------------------------------------------------------------- -.267E+02 0.163E+03 0.557E+02 0.272E+02 -.177E+03 -.634E+02 -.426E+00 0.144E+02 0.775E+01 -.188E-03 -.674E-03 0.206E-03 -.524E+02 -.344E+02 0.143E+03 0.477E+02 0.290E+02 -.160E+03 0.469E+01 0.540E+01 0.173E+02 0.551E-03 0.160E-03 -.900E-03 0.134E+02 0.597E+02 -.136E+03 -.109E+01 -.626E+02 0.148E+03 -.123E+02 0.290E+01 -.114E+02 0.418E-04 -.299E-03 0.455E-03 0.102E+03 -.163E+03 0.281E+02 -.135E+03 0.171E+03 -.438E+02 0.335E+02 -.858E+01 0.157E+02 -.142E-02 0.984E-03 0.523E-04 0.106E+03 0.135E+03 0.108E+01 -.109E+03 -.137E+03 -.136E+01 0.287E+01 0.235E+01 0.289E+00 -.459E-03 -.326E-03 0.474E-03 -.156E+03 0.661E+02 0.155E+02 0.159E+03 -.671E+02 -.148E+02 -.373E+01 0.994E+00 -.688E+00 0.363E-03 0.355E-03 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--------------------------------------------------- free energy TOTEN = -90.4436038535 eV energy without entropy= -90.4606901006 energy(sigma->0) = -90.44929927 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.235 2.974 0.005 4.214 4 1.246 2.943 0.010 4.199 5 0.670 0.956 0.308 1.934 6 0.670 0.957 0.308 1.936 7 0.675 0.960 0.299 1.934 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 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 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 159.034 User time (sec): 158.254 System time (sec): 0.780 Elapsed time (sec): 159.192 Maximum memory used (kb): 888332. Average memory used (kb): N/A Minor page faults: 172313 Major page faults: 0 Voluntary context switches: 2651