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 23:39:04 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 0.213 0.495- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.65 3 0.329 0.355 0.675- 5 1.64 7 1.65 4 0.368 0.585 0.538- 8 1.64 7 1.64 5 0.336 0.216 0.587- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.340 0.103 0.682- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.150 0.538 0.655- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.75 16 0.476 0.678 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.75 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) 0.472464940 0.212842780 0.494637880 0.559820200 0.451677670 0.402126580 0.328979060 0.354911370 0.674619290 0.368244840 0.585252940 0.538392070 0.336166580 0.216341260 0.586540720 0.603033540 0.298838470 0.445089750 0.296569160 0.516275530 0.669404320 0.506577500 0.599027880 0.451170300 0.340085840 0.102500690 0.681563020 0.218387070 0.209047460 0.496052620 0.658824060 0.232169800 0.324790900 0.701831580 0.306523860 0.556493410 0.150295510 0.538255320 0.655425970 0.351320340 0.576702410 0.793760340 0.323565300 0.877992150 0.413406040 0.475908610 0.678344650 0.329504490 0.610770100 0.663660000 0.536059970 0.307241960 0.852153710 0.482020300 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) 0.47246494 0.21284278 0.49463788 0.55982020 0.45167767 0.40212658 0.32897906 0.35491137 0.67461929 0.36824484 0.58525294 0.53839207 0.33616658 0.21634126 0.58654072 0.60303354 0.29883847 0.44508975 0.29656916 0.51627553 0.66940432 0.50657750 0.59902788 0.45117030 0.34008584 0.10250069 0.68156302 0.21838707 0.20904746 0.49605262 0.65882406 0.23216980 0.32479090 0.70183158 0.30652386 0.55649341 0.15029551 0.53825532 0.65542597 0.35132034 0.57670241 0.79376034 0.32356530 0.87799215 0.41340604 0.47590861 0.67834465 0.32950449 0.61077010 0.66366000 0.53605997 0.30724196 0.85215371 0.48202030 position of ions in cartesian coordinates (Angst): 4.72464940 2.12842780 4.94637880 5.59820200 4.51677670 4.02126580 3.28979060 3.54911370 6.74619290 3.68244840 5.85252940 5.38392070 3.36166580 2.16341260 5.86540720 6.03033540 2.98838470 4.45089750 2.96569160 5.16275530 6.69404320 5.06577500 5.99027880 4.51170300 3.40085840 1.02500690 6.81563020 2.18387070 2.09047460 4.96052620 6.58824060 2.32169800 3.24790900 7.01831580 3.06523860 5.56493410 1.50295510 5.38255320 6.55425970 3.51320340 5.76702410 7.93760340 3.23565300 8.77992150 4.13406040 4.75908610 6.78344650 3.29504490 6.10770100 6.63660000 5.36059970 3.07241960 8.52153710 4.82020300 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4067 (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) : 0.3749262E+03 (-0.1428231E+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 = 1081.31172791 -Hartree energ DENC = -2872.37665468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10433632 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01685479 eigenvalues EBANDS = -266.85491561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.92616673 eV energy without entropy = 374.90931194 energy(sigma->0) = 374.92054847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3723557E+03 (-0.3599797E+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 = 1081.31172791 -Hartree energ DENC = -2872.37665468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10433632 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00534207 eigenvalues EBANDS = -639.19914013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57042949 eV energy without entropy = 2.56508742 energy(sigma->0) = 2.56864880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9927986E+02 (-0.9894294E+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 = 1081.31172791 -Hartree energ DENC = -2872.37665468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10433632 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01429032 eigenvalues EBANDS = -738.48794832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70943045 eV energy without entropy = -96.72372077 energy(sigma->0) = -96.71419389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4536649E+01 (-0.4527431E+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 = 1081.31172791 -Hartree energ DENC = -2872.37665468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10433632 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01824310 eigenvalues EBANDS = -743.02854970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24607905 eV energy without entropy = -101.26432215 energy(sigma->0) = -101.25216008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8978413E-01 (-0.8974542E-01) number of electron 49.9999974 magnetization augmentation part 2.6995347 magnetization Broyden mixing: rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01 rms(prec ) = 0.27744E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -2872.37665468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10433632 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01793271 eigenvalues EBANDS = -743.11802343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33586318 eV energy without entropy = -101.35379588 energy(sigma->0) = -101.34184074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8665983E+01 (-0.3085821E+01) number of electron 49.9999978 magnetization augmentation part 2.1318429 magnetization Broyden mixing: rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01 rms(prec ) = 0.13240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -2974.42665906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93525517 PAW double counting = 3159.11750442 -3097.51014081 entropy T*S EENTRO = 0.01663486 eigenvalues EBANDS = -637.74935337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66987968 eV energy without entropy = -92.68651454 energy(sigma->0) = -92.67542463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8691526E+00 (-0.1726701E+00) number of electron 49.9999978 magnetization augmentation part 2.0452034 magnetization Broyden mixing: rms(total) = 0.47980E+00 rms(broyden)= 0.47974E+00 rms(prec ) = 0.58391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.1146 1.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3001.00914162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12129137 PAW double counting = 4882.59556846 -4821.11560181 entropy T*S EENTRO = 0.01488092 eigenvalues EBANDS = -612.35460352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80072709 eV energy without entropy = -91.81560801 energy(sigma->0) = -91.80568739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3776425E+00 (-0.5439307E-01) number of electron 49.9999978 magnetization augmentation part 2.0642729 magnetization Broyden mixing: rms(total) = 0.16304E+00 rms(broyden)= 0.16303E+00 rms(prec ) = 0.22261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1953 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3016.67887061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42131393 PAW double counting = 5653.59058039 -5592.12184171 entropy T*S EENTRO = 0.01379893 eigenvalues EBANDS = -597.59494460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42308456 eV energy without entropy = -91.43688349 energy(sigma->0) = -91.42768421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8291227E-01 (-0.1315985E-01) number of electron 49.9999978 magnetization augmentation part 2.0665954 magnetization Broyden mixing: rms(total) = 0.42384E-01 rms(broyden)= 0.42362E-01 rms(prec ) = 0.86132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 2.4462 1.0978 1.0978 1.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3032.51920953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42511053 PAW double counting = 5956.88284841 -5895.46690221 entropy T*S EENTRO = 0.01375780 eigenvalues EBANDS = -582.62265640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34017230 eV energy without entropy = -91.35393010 energy(sigma->0) = -91.34475823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8979832E-02 (-0.4660085E-02) number of electron 49.9999978 magnetization augmentation part 2.0557514 magnetization Broyden mixing: rms(total) = 0.30643E-01 rms(broyden)= 0.30631E-01 rms(prec ) = 0.53747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 2.4967 2.4967 0.9537 1.1655 1.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3042.62689283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81942730 PAW double counting = 5970.11668540 -5908.71603831 entropy T*S EENTRO = 0.01405254 eigenvalues EBANDS = -572.88530568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33119246 eV energy without entropy = -91.34524501 energy(sigma->0) = -91.33587665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4589287E-02 (-0.1403593E-02) number of electron 49.9999978 magnetization augmentation part 2.0635393 magnetization Broyden mixing: rms(total) = 0.15187E-01 rms(broyden)= 0.15178E-01 rms(prec ) = 0.30455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 2.8204 1.9690 1.9690 0.9492 1.1577 1.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3043.76894222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71598764 PAW double counting = 5885.20349710 -5823.75363729 entropy T*S EENTRO = 0.01399727 eigenvalues EBANDS = -571.69356337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33578175 eV energy without entropy = -91.34977902 energy(sigma->0) = -91.34044751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2857499E-02 (-0.3034773E-03) number of electron 49.9999978 magnetization augmentation part 2.0637294 magnetization Broyden mixing: rms(total) = 0.11554E-01 rms(broyden)= 0.11553E-01 rms(prec ) = 0.19707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 3.6734 2.5558 2.0214 0.9702 1.0253 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3046.84394780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82014525 PAW double counting = 5905.38532109 -5843.93372560 entropy T*S EENTRO = 0.01395853 eigenvalues EBANDS = -568.72726982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33863925 eV energy without entropy = -91.35259778 energy(sigma->0) = -91.34329209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.3889614E-02 (-0.1815537E-03) number of electron 49.9999978 magnetization augmentation part 2.0607461 magnetization Broyden mixing: rms(total) = 0.44494E-02 rms(broyden)= 0.44448E-02 rms(prec ) = 0.87994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 4.4496 2.5321 2.2258 1.4687 0.9642 1.0263 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3048.53493675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83959272 PAW double counting = 5907.64336956 -5846.19378018 entropy T*S EENTRO = 0.01400829 eigenvalues EBANDS = -567.05766162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34252886 eV energy without entropy = -91.35653716 energy(sigma->0) = -91.34719829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3368874E-02 (-0.5511089E-04) number of electron 49.9999978 magnetization augmentation part 2.0607162 magnetization Broyden mixing: rms(total) = 0.31082E-02 rms(broyden)= 0.31066E-02 rms(prec ) = 0.52475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9448 5.6059 2.6822 2.3825 1.6050 0.9167 1.0744 1.0744 1.0813 1.0813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.08386593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84374830 PAW double counting = 5913.15403744 -5851.70467904 entropy T*S EENTRO = 0.01404734 eigenvalues EBANDS = -566.51606495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34589774 eV energy without entropy = -91.35994508 energy(sigma->0) = -91.35058018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1556764E-02 (-0.1409253E-04) number of electron 49.9999978 magnetization augmentation part 2.0602640 magnetization Broyden mixing: rms(total) = 0.32739E-02 rms(broyden)= 0.32735E-02 rms(prec ) = 0.45784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9944 6.2025 2.7581 2.2649 2.0823 0.9621 0.9621 1.2105 1.2105 1.1453 1.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.29567954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84797391 PAW double counting = 5914.35098476 -5852.90339045 entropy T*S EENTRO = 0.01403230 eigenvalues EBANDS = -566.30825459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34745450 eV energy without entropy = -91.36148680 energy(sigma->0) = -91.35213194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1299452E-02 (-0.3489071E-04) number of electron 49.9999978 magnetization augmentation part 2.0615322 magnetization Broyden mixing: rms(total) = 0.20118E-02 rms(broyden)= 0.20095E-02 rms(prec ) = 0.27449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0160 6.9038 3.2421 2.5292 1.9921 1.1554 1.1554 1.2448 0.9526 0.9526 1.0241 1.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.08601716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83117310 PAW double counting = 5906.13931279 -5844.68849546 entropy T*S EENTRO = 0.01400253 eigenvalues EBANDS = -566.50560887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34875395 eV energy without entropy = -91.36275648 energy(sigma->0) = -91.35342146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2469721E-03 (-0.4051760E-05) number of electron 49.9999978 magnetization augmentation part 2.0613734 magnetization Broyden mixing: rms(total) = 0.12738E-02 rms(broyden)= 0.12736E-02 rms(prec ) = 0.16707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9895 7.0495 3.3422 2.5403 2.1771 1.5250 1.1375 1.1375 1.1300 1.1300 0.9311 0.9311 0.8427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.13125686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83367684 PAW double counting = 5908.05913737 -5846.60925235 entropy T*S EENTRO = 0.01402131 eigenvalues EBANDS = -566.46220635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34900093 eV energy without entropy = -91.36302223 energy(sigma->0) = -91.35367470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2444904E-03 (-0.5409573E-05) number of electron 49.9999978 magnetization augmentation part 2.0612451 magnetization Broyden mixing: rms(total) = 0.10793E-02 rms(broyden)= 0.10786E-02 rms(prec ) = 0.13658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0263 7.3089 4.0943 2.5147 2.5147 1.8114 1.1396 1.1396 1.0633 1.0633 0.9113 0.9113 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.09762311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83225300 PAW double counting = 5907.84417587 -5846.39414034 entropy T*S EENTRO = 0.01403305 eigenvalues EBANDS = -566.49482300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34924542 eV energy without entropy = -91.36327847 energy(sigma->0) = -91.35392310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7476129E-04 (-0.7644460E-06) number of electron 49.9999978 magnetization augmentation part 2.0611545 magnetization Broyden mixing: rms(total) = 0.54137E-03 rms(broyden)= 0.54129E-03 rms(prec ) = 0.69572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0249 7.6120 4.2908 2.6957 2.3979 1.9149 1.0729 1.0729 1.1572 1.1572 1.0776 1.0776 0.9350 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.09547997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83251740 PAW double counting = 5908.31745579 -5846.86766021 entropy T*S EENTRO = 0.01402587 eigenvalues EBANDS = -566.49705818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34932018 eV energy without entropy = -91.36334605 energy(sigma->0) = -91.35399547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3395458E-04 (-0.1621700E-05) number of electron 49.9999978 magnetization augmentation part 2.0610436 magnetization Broyden mixing: rms(total) = 0.38581E-03 rms(broyden)= 0.38512E-03 rms(prec ) = 0.50663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0210 7.7443 4.5948 2.6962 2.5766 1.6863 1.6863 0.9903 0.9903 1.1824 1.1824 1.1391 1.1391 0.9303 0.9303 0.8457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.10985025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83355935 PAW double counting = 5908.79788004 -5847.34831123 entropy T*S EENTRO = 0.01401855 eigenvalues EBANDS = -566.48352970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34935413 eV energy without entropy = -91.36337268 energy(sigma->0) = -91.35402698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1973460E-04 (-0.3102133E-06) number of electron 49.9999978 magnetization augmentation part 2.0610568 magnetization Broyden mixing: rms(total) = 0.24348E-03 rms(broyden)= 0.24346E-03 rms(prec ) = 0.31246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0334 7.9204 4.8535 2.8688 2.6052 2.1089 1.8084 1.0277 1.0277 1.1893 1.1893 1.1090 1.1090 0.9269 0.9269 0.9320 0.9320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.10329353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83313178 PAW double counting = 5908.83925602 -5847.38963545 entropy T*S EENTRO = 0.01402201 eigenvalues EBANDS = -566.48973381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34937387 eV energy without entropy = -91.36339588 energy(sigma->0) = -91.35404787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5651090E-05 (-0.2404110E-06) number of electron 49.9999978 magnetization augmentation part 2.0610568 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.31172791 -Hartree energ DENC = -3049.10661112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83336707 PAW double counting = 5909.01015368 -5847.56058078 entropy T*S EENTRO = 0.01402479 eigenvalues EBANDS = -566.48661227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34937952 eV energy without entropy = -91.36340431 energy(sigma->0) = -91.35405445 -------------------------------------------------------------------------------------------------------- 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 -79.6866 2 -79.6873 3 -79.7459 4 -79.7237 5 -93.1392 6 -93.1238 7 -93.1809 8 -93.1124 9 -39.6944 10 -39.6643 11 -39.6884 12 -39.6352 13 -39.7329 14 -39.7256 15 -40.3784 16 -39.6550 17 -39.6379 18 -40.3880 E-fermi : -5.7205 XC(G=0): -2.5945 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3257 2.00000 2 -23.8004 2.00000 3 -23.7889 2.00000 4 -23.2426 2.00000 5 -14.2778 2.00000 6 -13.0475 2.00000 7 -13.0375 2.00000 8 -11.0452 2.00000 9 -10.2964 2.00000 10 -9.6797 2.00000 11 -9.4226 2.00000 12 -9.1990 2.00000 13 -9.1500 2.00000 14 -8.9645 2.00000 15 -8.8018 2.00000 16 -8.4810 2.00000 17 -8.1208 2.00000 18 -7.6986 2.00000 19 -7.6011 2.00000 20 -7.1507 2.00000 21 -6.9619 2.00000 22 -6.8338 2.00000 23 -6.2386 2.00153 24 -6.1791 2.00555 25 -5.8839 1.98854 26 0.1881 0.00000 27 0.4033 0.00000 28 0.4954 0.00000 29 0.6158 0.00000 30 0.7614 0.00000 31 1.3073 0.00000 32 1.4051 0.00000 33 1.5000 0.00000 34 1.5376 0.00000 35 1.7760 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3262 2.00000 2 -23.8008 2.00000 3 -23.7894 2.00000 4 -23.2432 2.00000 5 -14.2780 2.00000 6 -13.0480 2.00000 7 -13.0378 2.00000 8 -11.0457 2.00000 9 -10.2947 2.00000 10 -9.6818 2.00000 11 -9.4223 2.00000 12 -9.2002 2.00000 13 -9.1508 2.00000 14 -8.9650 2.00000 15 -8.8018 2.00000 16 -8.4815 2.00000 17 -8.1213 2.00000 18 -7.6993 2.00000 19 -7.6021 2.00000 20 -7.1521 2.00000 21 -6.9629 2.00000 22 -6.8349 2.00000 23 -6.2347 2.00168 24 -6.1799 2.00546 25 -5.8911 2.00475 26 0.3188 0.00000 27 0.3437 0.00000 28 0.6139 0.00000 29 0.6716 0.00000 30 0.7216 0.00000 31 0.9385 0.00000 32 1.4407 0.00000 33 1.4632 0.00000 34 1.6759 0.00000 35 1.7273 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 ----------------------------------------------------------------------------------------------- -.353E+02 0.190E+03 0.584E+02 0.361E+02 -.207E+03 -.667E+02 -.925E+00 0.174E+02 0.832E+01 0.112E-04 -.250E-03 -.471E-04 -.118E+03 -.405E+02 0.167E+03 0.120E+03 0.413E+02 -.185E+03 -.192E+01 -.867E+00 0.184E+02 0.180E-03 0.207E-03 -.182E-03 0.717E+02 0.529E+02 -.190E+03 -.668E+02 -.572E+02 0.208E+03 -.496E+01 0.446E+01 -.183E+02 -.463E-04 0.145E-04 0.386E-03 0.968E+02 -.157E+03 0.206E+02 -.110E+03 0.168E+03 -.292E+02 0.132E+02 -.107E+02 0.871E+01 0.110E-03 0.434E-04 0.592E-04 0.113E+03 0.141E+03 -.260E+02 -.116E+03 -.143E+03 0.260E+02 0.266E+01 0.218E+01 -.898E-01 0.394E-03 0.176E-03 -.484E-04 -.169E+03 0.765E+02 0.416E+02 0.172E+03 -.776E+02 -.414E+02 -.321E+01 0.114E+01 -.223E+00 -.372E-03 -.296E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3493795187 eV energy without entropy= -91.3634043093 energy(sigma->0) = -91.35405445 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.236 2.972 0.005 4.214 4 1.236 2.975 0.005 4.216 5 0.673 0.957 0.306 1.936 6 0.672 0.957 0.307 1.935 7 0.673 0.956 0.304 1.933 8 0.673 0.958 0.308 1.939 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.710 User time (sec): 157.442 System time (sec): 1.268 Elapsed time (sec): 159.037 Maximum memory used (kb): 884688. Average memory used (kb): N/A Minor page faults: 132872 Major page faults: 0 Voluntary context switches: 4343