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 07:47:57 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 0.475 0.233 0.491- 6 1.63 5 1.65 2 0.579 0.484 0.491- 8 1.64 6 1.64 3 0.285 0.352 0.648- 7 1.63 5 1.64 4 0.329 0.578 0.503- 7 1.66 8 1.73 5 0.328 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.65 6 0.607 0.324 0.463- 12 1.49 11 1.49 1 1.63 2 1.64 7 0.283 0.515 0.650- 14 1.48 13 1.50 3 1.63 4 1.66 8 0.489 0.615 0.450- 16 1.49 17 1.51 2 1.64 4 1.73 9 0.336 0.108 0.664- 5 1.47 10 0.228 0.187 0.460- 5 1.48 11 0.649 0.312 0.320- 6 1.49 12 0.714 0.286 0.559- 6 1.49 13 0.146 0.547 0.702- 7 1.50 14 0.385 0.574 0.741- 7 1.48 15 0.389 0.810 0.525- 16 0.473 0.638 0.304- 8 1.49 17 0.592 0.718 0.491- 8 1.51 18 0.323 0.774 0.504- 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) 0.474697430 0.233049140 0.491390750 0.579161320 0.483899320 0.491073450 0.285351750 0.351753860 0.648138970 0.328742850 0.577561300 0.502909850 0.328021160 0.216900310 0.564622340 0.607264610 0.324484760 0.463327330 0.283439400 0.515000430 0.649998350 0.489375030 0.614767420 0.449675390 0.335609880 0.108004050 0.663681050 0.228057240 0.187117730 0.459598840 0.648726460 0.311692270 0.320429310 0.714104090 0.286080500 0.559414690 0.146144320 0.547334740 0.701574810 0.384602930 0.573770220 0.741302210 0.389027240 0.810342840 0.525102840 0.473236850 0.638367310 0.303877490 0.591807990 0.718125070 0.491212440 0.322715410 0.774266710 0.503728060 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) 0.47469743 0.23304914 0.49139075 0.57916132 0.48389932 0.49107345 0.28535175 0.35175386 0.64813897 0.32874285 0.57756130 0.50290985 0.32802116 0.21690031 0.56462234 0.60726461 0.32448476 0.46332733 0.28343940 0.51500043 0.64999835 0.48937503 0.61476742 0.44967539 0.33560988 0.10800405 0.66368105 0.22805724 0.18711773 0.45959884 0.64872646 0.31169227 0.32042931 0.71410409 0.28608050 0.55941469 0.14614432 0.54733474 0.70157481 0.38460293 0.57377022 0.74130221 0.38902724 0.81034284 0.52510284 0.47323685 0.63836731 0.30387749 0.59180799 0.71812507 0.49121244 0.32271541 0.77426671 0.50372806 position of ions in cartesian coordinates (Angst): 4.74697430 2.33049140 4.91390750 5.79161320 4.83899320 4.91073450 2.85351750 3.51753860 6.48138970 3.28742850 5.77561300 5.02909850 3.28021160 2.16900310 5.64622340 6.07264610 3.24484760 4.63327330 2.83439400 5.15000430 6.49998350 4.89375030 6.14767420 4.49675390 3.35609880 1.08004050 6.63681050 2.28057240 1.87117730 4.59598840 6.48726460 3.11692270 3.20429310 7.14104090 2.86080500 5.59414690 1.46144320 5.47334740 7.01574810 3.84602930 5.73770220 7.41302210 3.89027240 8.10342840 5.25102840 4.73236850 6.38367310 3.03877490 5.91807990 7.18125070 4.91212440 3.22715410 7.74266710 5.03728060 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1349 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3699416E+03 (-0.1434929E+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 = 1146.63775860 -Hartree energ DENC = -2939.50223002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41654745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01082391 eigenvalues EBANDS = -270.32451260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.94155752 eV energy without entropy = 369.95238143 energy(sigma->0) = 369.94516549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3662741E+03 (-0.3541764E+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 = 1146.63775860 -Hartree energ DENC = -2939.50223002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41654745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00248119 eigenvalues EBANDS = -636.61194232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.66743290 eV energy without entropy = 3.66495171 energy(sigma->0) = 3.66660583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9886549E+02 (-0.9849451E+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 = 1146.63775860 -Hartree energ DENC = -2939.50223002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41654745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01952447 eigenvalues EBANDS = -735.49447856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.19806006 eV energy without entropy = -95.21758453 energy(sigma->0) = -95.20456822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4824789E+01 (-0.4809256E+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 = 1146.63775860 -Hartree energ DENC = -2939.50223002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41654745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02992801 eigenvalues EBANDS = -740.32967071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.02284867 eV energy without entropy = -100.05277668 energy(sigma->0) = -100.03282467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1017330E+00 (-0.1016784E+00) number of electron 49.9999999 magnetization augmentation part 2.6808898 magnetization Broyden mixing: rms(total) = 0.22411E+01 rms(broyden)= 0.22402E+01 rms(prec ) = 0.27425E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -2939.50223002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41654745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02948495 eigenvalues EBANDS = -740.43096059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12458162 eV energy without entropy = -100.15406657 energy(sigma->0) = -100.13440994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8501151E+01 (-0.3005617E+01) number of electron 49.9999998 magnetization augmentation part 2.1127661 magnetization Broyden mixing: rms(total) = 0.11732E+01 rms(broyden)= 0.11729E+01 rms(prec ) = 0.13040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 1.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3040.08521557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.09792469 PAW double counting = 3121.07434434 -3059.41578060 entropy T*S EENTRO = 0.01763707 eigenvalues EBANDS = -636.58525031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62343058 eV energy without entropy = -91.64106765 energy(sigma->0) = -91.62930961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8182208E+00 (-0.1722434E+00) number of electron 49.9999997 magnetization augmentation part 2.0238576 magnetization Broyden mixing: rms(total) = 0.47944E+00 rms(broyden)= 0.47938E+00 rms(prec ) = 0.58416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 1.1219 1.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3066.11647708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17879478 PAW double counting = 4783.19298318 -4721.64214983 entropy T*S EENTRO = 0.01530482 eigenvalues EBANDS = -611.70657541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80520974 eV energy without entropy = -90.82051456 energy(sigma->0) = -90.81031134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3715580E+00 (-0.5622146E-01) number of electron 49.9999997 magnetization augmentation part 2.0469970 magnetization Broyden mixing: rms(total) = 0.16541E+00 rms(broyden)= 0.16540E+00 rms(prec ) = 0.22605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 2.1811 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3081.38534122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40526933 PAW double counting = 5506.78500915 -5445.22720923 entropy T*S EENTRO = 0.01405674 eigenvalues EBANDS = -597.29834628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43365170 eV energy without entropy = -90.44770845 energy(sigma->0) = -90.43833729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8681827E-01 (-0.1277441E-01) number of electron 49.9999997 magnetization augmentation part 2.0474835 magnetization Broyden mixing: rms(total) = 0.42796E-01 rms(broyden)= 0.42774E-01 rms(prec ) = 0.86497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 2.3898 1.0869 1.0869 1.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3097.64370142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40768438 PAW double counting = 5799.99130672 -5738.48897991 entropy T*S EENTRO = 0.01391160 eigenvalues EBANDS = -581.89996460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34683343 eV energy without entropy = -90.36074503 energy(sigma->0) = -90.35147063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.9770114E-02 (-0.3619272E-02) number of electron 49.9999997 magnetization augmentation part 2.0387540 magnetization Broyden mixing: rms(total) = 0.28762E-01 rms(broyden)= 0.28752E-01 rms(prec ) = 0.54237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6511 2.4990 2.4990 0.9586 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3106.50087821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75776900 PAW double counting = 5820.05121814 -5758.56013166 entropy T*S EENTRO = 0.01405930 eigenvalues EBANDS = -573.37200969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33706332 eV energy without entropy = -90.35112262 energy(sigma->0) = -90.34174975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4246476E-02 (-0.1019881E-02) number of electron 49.9999998 magnetization augmentation part 2.0451689 magnetization Broyden mixing: rms(total) = 0.15584E-01 rms(broyden)= 0.15575E-01 rms(prec ) = 0.31192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 2.6850 2.0042 1.4494 0.9883 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3109.10879696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71968615 PAW double counting = 5738.56550606 -5677.03251345 entropy T*S EENTRO = 0.01412633 eigenvalues EBANDS = -570.77222771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34130979 eV energy without entropy = -90.35543612 energy(sigma->0) = -90.34601857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2107730E-02 (-0.2687886E-03) number of electron 49.9999997 magnetization augmentation part 2.0425089 magnetization Broyden mixing: rms(total) = 0.83513E-02 rms(broyden)= 0.83486E-02 rms(prec ) = 0.20214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7119 3.3300 2.5316 1.8980 1.1124 1.1124 0.9994 0.9994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3111.67519149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82277688 PAW double counting = 5765.45761801 -5703.92935347 entropy T*S EENTRO = 0.01413672 eigenvalues EBANDS = -568.30631397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34341752 eV energy without entropy = -90.35755424 energy(sigma->0) = -90.34812976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4096070E-02 (-0.1895958E-03) number of electron 49.9999997 magnetization augmentation part 2.0435612 magnetization Broyden mixing: rms(total) = 0.71150E-02 rms(broyden)= 0.71129E-02 rms(prec ) = 0.12018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6815 3.4616 2.3401 2.3401 0.9391 1.1224 1.1224 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3113.41786641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81895823 PAW double counting = 5748.76952849 -5687.22817273 entropy T*S EENTRO = 0.01416137 eigenvalues EBANDS = -566.57703234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34751359 eV energy without entropy = -90.36167496 energy(sigma->0) = -90.35223405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2558013E-02 (-0.6152764E-04) number of electron 49.9999997 magnetization augmentation part 2.0426687 magnetization Broyden mixing: rms(total) = 0.29065E-02 rms(broyden)= 0.29036E-02 rms(prec ) = 0.66128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8363 5.0564 2.6571 2.2322 0.9189 1.1923 1.1277 1.1277 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.14227269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83736143 PAW double counting = 5757.63511939 -5696.09763151 entropy T*S EENTRO = 0.01416649 eigenvalues EBANDS = -565.86972451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35007161 eV energy without entropy = -90.36423810 energy(sigma->0) = -90.35479377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2491890E-02 (-0.3714634E-04) number of electron 49.9999997 magnetization augmentation part 2.0422083 magnetization Broyden mixing: rms(total) = 0.33893E-02 rms(broyden)= 0.33883E-02 rms(prec ) = 0.51313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8883 5.8956 2.7160 2.3338 1.8100 1.1003 1.1003 0.9277 0.9277 1.0355 1.0355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.55670460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83848417 PAW double counting = 5760.12601930 -5698.58985158 entropy T*S EENTRO = 0.01416964 eigenvalues EBANDS = -565.45759024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35256350 eV energy without entropy = -90.36673314 energy(sigma->0) = -90.35728671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1464908E-02 (-0.2015151E-04) number of electron 49.9999997 magnetization augmentation part 2.0422033 magnetization Broyden mixing: rms(total) = 0.17521E-02 rms(broyden)= 0.17510E-02 rms(prec ) = 0.27556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0056 6.7517 3.1975 2.5580 1.9485 1.0883 1.0883 1.3094 1.1413 1.1413 0.8997 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.63632017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83588957 PAW double counting = 5760.69650564 -5699.16080268 entropy T*S EENTRO = 0.01416845 eigenvalues EBANDS = -565.37637901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35402840 eV energy without entropy = -90.36819686 energy(sigma->0) = -90.35875122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.8430297E-03 (-0.1576066E-04) number of electron 49.9999997 magnetization augmentation part 2.0428285 magnetization Broyden mixing: rms(total) = 0.15950E-02 rms(broyden)= 0.15940E-02 rms(prec ) = 0.20659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 7.1423 3.5700 2.5738 2.1058 1.6493 1.0531 1.0531 1.1296 1.1296 0.9166 0.9768 0.9768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.50668476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82716834 PAW double counting = 5758.55922584 -5697.02210794 entropy T*S EENTRO = 0.01416169 eigenvalues EBANDS = -565.49954440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35487143 eV energy without entropy = -90.36903313 energy(sigma->0) = -90.35959200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.2430752E-03 (-0.2708558E-05) number of electron 49.9999997 magnetization augmentation part 2.0427074 magnetization Broyden mixing: rms(total) = 0.75015E-03 rms(broyden)= 0.75002E-03 rms(prec ) = 0.97630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0493 7.4818 3.9293 2.5550 2.5550 1.6767 1.1151 1.1151 1.1441 1.1441 1.0941 1.0513 0.8893 0.8893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.50269215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82723758 PAW double counting = 5758.01897106 -5696.48202920 entropy T*S EENTRO = 0.01416230 eigenvalues EBANDS = -565.50367389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35511451 eV energy without entropy = -90.36927681 energy(sigma->0) = -90.35983528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1024355E-03 (-0.2683710E-05) number of electron 49.9999997 magnetization augmentation part 2.0425748 magnetization Broyden mixing: rms(total) = 0.48966E-03 rms(broyden)= 0.48902E-03 rms(prec ) = 0.64373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 7.5104 4.1711 2.5947 2.3423 1.6867 1.1274 1.1274 1.1699 1.1699 1.1814 1.1814 0.9314 0.8960 0.8960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.49247502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82698220 PAW double counting = 5758.10916124 -5696.57215043 entropy T*S EENTRO = 0.01416243 eigenvalues EBANDS = -565.51380716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35521694 eV energy without entropy = -90.36937938 energy(sigma->0) = -90.35993776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2312170E-04 (-0.4072884E-06) number of electron 49.9999997 magnetization augmentation part 2.0425973 magnetization Broyden mixing: rms(total) = 0.29939E-03 rms(broyden)= 0.29934E-03 rms(prec ) = 0.39833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0193 7.7934 4.5401 2.6543 2.6543 1.7485 1.5620 1.1462 1.1462 1.1168 1.1168 1.0612 1.0612 0.9377 0.8757 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.48949027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82688891 PAW double counting = 5758.34439275 -5696.80737185 entropy T*S EENTRO = 0.01416114 eigenvalues EBANDS = -565.51673054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35524007 eV energy without entropy = -90.36940121 energy(sigma->0) = -90.35996045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2141365E-04 (-0.3849501E-06) number of electron 49.9999997 magnetization augmentation part 2.0426121 magnetization Broyden mixing: rms(total) = 0.14765E-03 rms(broyden)= 0.14739E-03 rms(prec ) = 0.20117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0101 7.8612 4.6843 2.8691 2.4925 1.7129 1.7129 1.2843 1.2843 1.1299 1.1299 1.1451 1.1451 0.9715 0.9715 0.9102 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.48762810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82690668 PAW double counting = 5758.34181173 -5696.80479701 entropy T*S EENTRO = 0.01416088 eigenvalues EBANDS = -565.51862545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35526148 eV energy without entropy = -90.36942236 energy(sigma->0) = -90.35998177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6894003E-05 (-0.1298300E-06) number of electron 49.9999997 magnetization augmentation part 2.0426121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.63775860 -Hartree energ DENC = -3114.49737594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82745868 PAW double counting = 5758.48779613 -5696.95086537 entropy T*S EENTRO = 0.01416169 eigenvalues EBANDS = -565.50935336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35526837 eV energy without entropy = -90.36943006 energy(sigma->0) = -90.35998894 -------------------------------------------------------------------------------------------------------- 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 -79.7472 2 -79.6552 3 -79.7647 4 -79.5709 5 -93.1517 6 -93.0958 7 -93.1309 8 -93.3863 9 -39.6875 10 -39.7171 11 -39.6499 12 -39.6082 13 -39.7114 14 -39.5690 15 -40.5697 16 -39.7127 17 -39.6910 18 -40.7785 E-fermi : -5.6858 XC(G=0): -2.5625 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3120 2.00000 2 -23.8125 2.00000 3 -23.7075 2.00000 4 -23.1727 2.00000 5 -14.2052 2.00000 6 -13.1527 2.00000 7 -12.8711 2.00000 8 -11.0847 2.00000 9 -10.6475 2.00000 10 -9.8673 2.00000 11 -9.6292 2.00000 12 -9.3031 2.00000 13 -9.2077 2.00000 14 -8.8423 2.00000 15 -8.6650 2.00000 16 -8.3865 2.00000 17 -8.0914 2.00000 18 -7.6104 2.00000 19 -7.4379 2.00000 20 -7.1436 2.00000 21 -6.9449 2.00000 22 -6.4607 2.00000 23 -6.1865 2.00228 24 -6.1518 2.00478 25 -5.8444 1.97639 26 -0.0201 0.00000 27 0.2329 0.00000 28 0.4499 0.00000 29 0.5225 0.00000 30 0.7325 0.00000 31 1.1195 0.00000 32 1.3641 0.00000 33 1.4760 0.00000 34 1.5694 0.00000 35 1.6446 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3125 2.00000 2 -23.8129 2.00000 3 -23.7079 2.00000 4 -23.1732 2.00000 5 -14.2054 2.00000 6 -13.1530 2.00000 7 -12.8715 2.00000 8 -11.0852 2.00000 9 -10.6474 2.00000 10 -9.8664 2.00000 11 -9.6297 2.00000 12 -9.3032 2.00000 13 -9.2118 2.00000 14 -8.8427 2.00000 15 -8.6654 2.00000 16 -8.3859 2.00000 17 -8.0912 2.00000 18 -7.6113 2.00000 19 -7.4387 2.00000 20 -7.1451 2.00000 21 -6.9451 2.00000 22 -6.4616 2.00000 23 -6.1878 2.00221 24 -6.1512 2.00484 25 -5.8487 1.98730 26 -0.0037 0.00000 27 0.3065 0.00000 28 0.4325 0.00000 29 0.6933 0.00000 30 0.7273 0.00000 31 1.0226 0.00000 32 1.2806 0.00000 33 1.3716 0.00000 34 1.5448 0.00000 35 1.7230 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-204.93701 -0.02986 0.03993 -0.44527 Local -2133.93507 -3555.34889 -298.10080 62.13671 152.20755 920.27219 n-local 15.56704 14.51516 15.38701 2.06415 -1.59994 0.27206 augment 7.15608 6.90682 7.97178 -0.26655 0.16326 0.47727 Kinetic 739.64935 735.10756 765.91120 -5.06667 1.91413 15.86620 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.7969813 1.4073907 -2.9395003 -2.4925158 0.5629177 1.4895802 in kB -10.8899693 2.2548894 -4.7096007 -3.9934523 0.9018940 2.3865716 external PRESSURE = -4.4482269 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3552683739 eV energy without entropy= -90.3694300596 energy(sigma->0) = -90.35998894 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.239 2.974 0.005 4.218 3 1.237 2.977 0.005 4.219 4 1.246 2.926 0.006 4.178 5 0.673 0.958 0.307 1.938 6 0.673 0.960 0.311 1.944 7 0.672 0.959 0.304 1.935 8 0.670 0.917 0.273 1.861 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.150 14 0.154 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.152 0.001 0.000 0.153 17 0.148 0.001 0.000 0.149 18 0.149 0.001 0.000 0.150 -------------------------------------------------- tot 9.16 15.66 1.22 26.04 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 157.216 User time (sec): 156.416 System time (sec): 0.800 Elapsed time (sec): 157.409 Maximum memory used (kb): 890396. Average memory used (kb): N/A Minor page faults: 174466 Major page faults: 0 Voluntary context switches: 3337