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 07:33:36 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 0.231 0.490- 6 1.64 5 1.64 2 0.578 0.481 0.484- 6 1.63 8 1.63 3 0.290 0.352 0.650- 7 1.64 5 1.64 4 0.329 0.578 0.503- 7 1.67 8 1.73 5 0.329 0.217 0.565- 9 1.47 10 1.48 1 1.64 3 1.64 6 0.608 0.322 0.462- 12 1.48 11 1.48 2 1.63 1 1.64 7 0.284 0.515 0.651- 14 1.49 13 1.50 3 1.64 4 1.67 8 0.490 0.614 0.449- 16 1.48 17 1.51 2 1.63 4 1.73 9 0.335 0.107 0.663- 5 1.47 10 0.227 0.190 0.461- 5 1.48 11 0.650 0.306 0.321- 6 1.48 12 0.713 0.289 0.560- 6 1.48 13 0.146 0.546 0.700- 7 1.50 14 0.384 0.575 0.743- 7 1.49 15 0.389 0.812 0.525- 16 0.472 0.644 0.305- 8 1.48 17 0.590 0.717 0.495- 8 1.51 18 0.322 0.777 0.505- 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) 0.474728250 0.231125250 0.489956310 0.577764440 0.481056390 0.484456760 0.289661180 0.351623090 0.650288860 0.329378520 0.577674290 0.502881250 0.329305900 0.217155770 0.564846810 0.607753080 0.322265050 0.461881040 0.283914000 0.515246830 0.650634250 0.489696840 0.613889190 0.448508030 0.334974240 0.107378810 0.662681790 0.226985850 0.190453760 0.461434180 0.650021560 0.305556730 0.320855190 0.713123540 0.289163560 0.559982020 0.145916480 0.546062740 0.699727730 0.383803950 0.574694070 0.743198030 0.388736590 0.811563000 0.524655480 0.472069080 0.643957790 0.304652020 0.590367220 0.716690700 0.494961310 0.321885240 0.776960940 0.505457110 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) 0.47472825 0.23112525 0.48995631 0.57776444 0.48105639 0.48445676 0.28966118 0.35162309 0.65028886 0.32937852 0.57767429 0.50288125 0.32930590 0.21715577 0.56484681 0.60775308 0.32226505 0.46188104 0.28391400 0.51524683 0.65063425 0.48969684 0.61388919 0.44850803 0.33497424 0.10737881 0.66268179 0.22698585 0.19045376 0.46143418 0.65002156 0.30555673 0.32085519 0.71312354 0.28916356 0.55998202 0.14591648 0.54606274 0.69972773 0.38380395 0.57469407 0.74319803 0.38873659 0.81156300 0.52465548 0.47206908 0.64395779 0.30465202 0.59036722 0.71669070 0.49496131 0.32188524 0.77696094 0.50545711 position of ions in cartesian coordinates (Angst): 4.74728250 2.31125250 4.89956310 5.77764440 4.81056390 4.84456760 2.89661180 3.51623090 6.50288860 3.29378520 5.77674290 5.02881250 3.29305900 2.17155770 5.64846810 6.07753080 3.22265050 4.61881040 2.83914000 5.15246830 6.50634250 4.89696840 6.13889190 4.48508030 3.34974240 1.07378810 6.62681790 2.26985850 1.90453760 4.61434180 6.50021560 3.05556730 3.20855190 7.13123540 2.89163560 5.59982020 1.45916480 5.46062740 6.99727730 3.83803950 5.74694070 7.43198030 3.88736590 8.11563000 5.24655480 4.72069080 6.43957790 3.04652020 5.90367220 7.16690700 4.94961310 3.21885240 7.76960940 5.05457110 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1350 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3704727E+03 (-0.1435287E+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 = 1147.36207272 -Hartree energ DENC = -2939.23784650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44164984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00999236 eigenvalues EBANDS = -270.80797756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.47272413 eV energy without entropy = 370.48271649 energy(sigma->0) = 370.47605491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3665007E+03 (-0.3543896E+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 = 1147.36207272 -Hartree energ DENC = -2939.23784650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44164984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00484332 eigenvalues EBANDS = -637.32353114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.97200623 eV energy without entropy = 3.96716290 energy(sigma->0) = 3.97039179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9940330E+02 (-0.9903359E+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 = 1147.36207272 -Hartree energ DENC = -2939.23784650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44164984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01940021 eigenvalues EBANDS = -736.74139264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43129839 eV energy without entropy = -95.45069859 energy(sigma->0) = -95.43776512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4745055E+01 (-0.4730304E+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 = 1147.36207272 -Hartree energ DENC = -2939.23784650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44164984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02900049 eigenvalues EBANDS = -741.49604840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17635387 eV energy without entropy = -100.20535435 energy(sigma->0) = -100.18602070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9851024E-01 (-0.9845613E-01) number of electron 50.0000124 magnetization augmentation part 2.6834089 magnetization Broyden mixing: rms(total) = 0.22511E+01 rms(broyden)= 0.22502E+01 rms(prec ) = 0.27526E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -2939.23784650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44164984 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02857496 eigenvalues EBANDS = -741.59413312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27486411 eV energy without entropy = -100.30343907 energy(sigma->0) = -100.28438910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8540950E+01 (-0.3006632E+01) number of electron 50.0000103 magnetization augmentation part 2.1167594 magnetization Broyden mixing: rms(total) = 0.11798E+01 rms(broyden)= 0.11795E+01 rms(prec ) = 0.13114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 1.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3040.12881296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14635417 PAW double counting = 3132.87687040 -3071.23024332 entropy T*S EENTRO = 0.01837669 eigenvalues EBANDS = -637.41368340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73391450 eV energy without entropy = -91.75229119 energy(sigma->0) = -91.74004007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8340321E+00 (-0.1748227E+00) number of electron 50.0000101 magnetization augmentation part 2.0267264 magnetization Broyden mixing: rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00 rms(prec ) = 0.58552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.1221 1.4194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3066.57700662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25943885 PAW double counting = 4818.88629507 -4757.35589738 entropy T*S EENTRO = 0.01580660 eigenvalues EBANDS = -612.12574282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89988239 eV energy without entropy = -90.91568899 energy(sigma->0) = -90.90515125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3752338E+00 (-0.5707047E-01) number of electron 50.0000102 magnetization augmentation part 2.0499821 magnetization Broyden mixing: rms(total) = 0.16561E+00 rms(broyden)= 0.16560E+00 rms(prec ) = 0.22637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.1792 1.1078 1.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3081.91123110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49347021 PAW double counting = 5550.94935386 -5489.41434225 entropy T*S EENTRO = 0.01431561 eigenvalues EBANDS = -597.65343878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52464854 eV energy without entropy = -90.53896414 energy(sigma->0) = -90.52942041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8720425E-01 (-0.1288061E-01) number of electron 50.0000102 magnetization augmentation part 2.0506244 magnetization Broyden mixing: rms(total) = 0.43071E-01 rms(broyden)= 0.43048E-01 rms(prec ) = 0.87044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 2.3787 1.0890 1.0890 1.5173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3098.18758991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49707618 PAW double counting = 5846.08992557 -5784.61144067 entropy T*S EENTRO = 0.01409569 eigenvalues EBANDS = -582.23673506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43744429 eV energy without entropy = -90.45153998 energy(sigma->0) = -90.44214285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9999257E-02 (-0.3473087E-02) number of electron 50.0000102 magnetization augmentation part 2.0421373 magnetization Broyden mixing: rms(total) = 0.28525E-01 rms(broyden)= 0.28516E-01 rms(prec ) = 0.54691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 2.4892 2.4892 0.9565 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3106.91151454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84237792 PAW double counting = 5867.74756453 -5806.28029164 entropy T*S EENTRO = 0.01425461 eigenvalues EBANDS = -573.83705983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42744504 eV energy without entropy = -90.44169964 energy(sigma->0) = -90.43219657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3961937E-02 (-0.9712105E-03) number of electron 50.0000102 magnetization augmentation part 2.0480907 magnetization Broyden mixing: rms(total) = 0.15203E-01 rms(broyden)= 0.15195E-01 rms(prec ) = 0.31278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 2.6870 1.9902 1.4398 0.9941 1.1688 1.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3109.77858670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81733974 PAW double counting = 5789.48277215 -5727.97455565 entropy T*S EENTRO = 0.01432624 eigenvalues EBANDS = -570.98992666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43140697 eV energy without entropy = -90.44573322 energy(sigma->0) = -90.43618239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2322583E-02 (-0.3010964E-03) number of electron 50.0000102 magnetization augmentation part 2.0451256 magnetization Broyden mixing: rms(total) = 0.84230E-02 rms(broyden)= 0.84194E-02 rms(prec ) = 0.20397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6932 3.2762 2.4898 1.9021 1.1107 1.1107 0.9814 0.9814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3112.44129219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92240528 PAW double counting = 5816.13275075 -5754.62938573 entropy T*S EENTRO = 0.01431094 eigenvalues EBANDS = -568.42974252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43372956 eV energy without entropy = -90.44804050 energy(sigma->0) = -90.43849987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3913915E-02 (-0.1958213E-03) number of electron 50.0000102 magnetization augmentation part 2.0469166 magnetization Broyden mixing: rms(total) = 0.76029E-02 rms(broyden)= 0.76008E-02 rms(prec ) = 0.12649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6966 3.4891 2.3630 2.3630 0.9366 1.1195 1.1195 1.0909 1.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3114.01824994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90949155 PAW double counting = 5795.54471854 -5734.02667155 entropy T*S EENTRO = 0.01432473 eigenvalues EBANDS = -566.85848072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43764347 eV energy without entropy = -90.45196820 energy(sigma->0) = -90.44241838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2977506E-02 (-0.9304194E-04) number of electron 50.0000102 magnetization augmentation part 2.0457438 magnetization Broyden mixing: rms(total) = 0.33460E-02 rms(broyden)= 0.33419E-02 rms(prec ) = 0.67636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8356 5.0883 2.6562 2.2203 1.2579 0.9148 1.1146 1.1146 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3114.90394075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93128634 PAW double counting = 5805.75476285 -5744.24130459 entropy T*S EENTRO = 0.01434282 eigenvalues EBANDS = -565.99299156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44062098 eV energy without entropy = -90.45496380 energy(sigma->0) = -90.44540192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2201007E-02 (-0.3490806E-04) number of electron 50.0000102 magnetization augmentation part 2.0452624 magnetization Broyden mixing: rms(total) = 0.38174E-02 rms(broyden)= 0.38166E-02 rms(prec ) = 0.55863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8987 5.9460 2.7220 2.3223 1.8194 1.1041 1.1041 0.9324 0.9324 1.0520 1.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.25902879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93208594 PAW double counting = 5808.25425001 -5746.74176602 entropy T*S EENTRO = 0.01434129 eigenvalues EBANDS = -565.63992833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44282198 eV energy without entropy = -90.45716328 energy(sigma->0) = -90.44760242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.1551275E-02 (-0.3223554E-04) number of electron 50.0000102 magnetization augmentation part 2.0453432 magnetization Broyden mixing: rms(total) = 0.19441E-02 rms(broyden)= 0.19421E-02 rms(prec ) = 0.29680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9964 6.7038 3.1495 2.5799 1.9602 1.0783 1.0783 1.2967 1.1368 1.1368 0.9518 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.32121236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92855904 PAW double counting = 5808.16342167 -5746.65114433 entropy T*S EENTRO = 0.01433153 eigenvalues EBANDS = -565.57555273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44437326 eV energy without entropy = -90.45870479 energy(sigma->0) = -90.44915044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.8258919E-03 (-0.1338732E-04) number of electron 50.0000102 magnetization augmentation part 2.0459273 magnetization Broyden mixing: rms(total) = 0.13480E-02 rms(broyden)= 0.13470E-02 rms(prec ) = 0.17398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9892 7.1208 3.5088 2.5877 2.0024 1.5423 1.0110 1.0110 1.1312 1.1312 0.9316 0.9461 0.9461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.20316157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92056679 PAW double counting = 5806.25762883 -5744.74420347 entropy T*S EENTRO = 0.01432534 eigenvalues EBANDS = -565.68757898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44519915 eV energy without entropy = -90.45952449 energy(sigma->0) = -90.44997426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2133266E-03 (-0.1932840E-05) number of electron 50.0000102 magnetization augmentation part 2.0459306 magnetization Broyden mixing: rms(total) = 0.95971E-03 rms(broyden)= 0.95962E-03 rms(prec ) = 0.12336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0780 7.5267 4.0596 2.6192 2.6192 1.7266 1.0769 1.0769 1.1568 1.1568 1.0779 1.0779 0.9194 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.19261222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92010897 PAW double counting = 5806.22860297 -5744.71526159 entropy T*S EENTRO = 0.01432404 eigenvalues EBANDS = -565.69779856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44541248 eV energy without entropy = -90.45973652 energy(sigma->0) = -90.45018716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1603373E-03 (-0.2803257E-05) number of electron 50.0000102 magnetization augmentation part 2.0457334 magnetization Broyden mixing: rms(total) = 0.24212E-03 rms(broyden)= 0.24157E-03 rms(prec ) = 0.34932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0737 7.6672 4.4412 2.5877 2.5877 1.7277 1.7277 1.0618 1.0618 1.1483 1.1483 0.9193 0.9193 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.18033120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91985900 PAW double counting = 5806.38405322 -5744.87086268 entropy T*S EENTRO = 0.01432630 eigenvalues EBANDS = -565.70984136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44557281 eV energy without entropy = -90.45989911 energy(sigma->0) = -90.45034825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2543876E-04 (-0.5154819E-06) number of electron 50.0000102 magnetization augmentation part 2.0457252 magnetization Broyden mixing: rms(total) = 0.28995E-03 rms(broyden)= 0.28981E-03 rms(prec ) = 0.36221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0580 7.8064 4.6689 2.6135 2.3528 2.3528 1.6092 1.0778 1.0778 1.1684 1.1684 1.0803 1.0803 0.9007 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.18473394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92021267 PAW double counting = 5806.78741579 -5745.27420299 entropy T*S EENTRO = 0.01432577 eigenvalues EBANDS = -565.70583947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44559825 eV energy without entropy = -90.45992403 energy(sigma->0) = -90.45037351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1319161E-04 (-0.1528396E-06) number of electron 50.0000102 magnetization augmentation part 2.0457356 magnetization Broyden mixing: rms(total) = 0.19407E-03 rms(broyden)= 0.19406E-03 rms(prec ) = 0.24402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0529 7.9254 4.8855 2.7692 2.7692 1.8293 1.8293 1.0600 1.0600 1.2162 1.2162 1.1762 1.1762 1.0500 1.0500 0.8824 0.9514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.18737736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92039356 PAW double counting = 5806.64539219 -5745.13218484 entropy T*S EENTRO = 0.01432507 eigenvalues EBANDS = -565.70338399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44561145 eV energy without entropy = -90.45993652 energy(sigma->0) = -90.45038647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.5075669E-05 (-0.9723345E-07) number of electron 50.0000102 magnetization augmentation part 2.0457356 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.36207272 -Hartree energ DENC = -3115.18388575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92016540 PAW double counting = 5806.40612430 -5744.89289050 entropy T*S EENTRO = 0.01432461 eigenvalues EBANDS = -565.70667849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44561652 eV energy without entropy = -90.45994113 energy(sigma->0) = -90.45039139 -------------------------------------------------------------------------------------------------------- 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 -79.7499 2 -79.7053 3 -79.7311 4 -79.5411 5 -93.1051 6 -93.0787 7 -93.1408 8 -93.3630 9 -39.6637 10 -39.6733 11 -39.6950 12 -39.6717 13 -39.7641 14 -39.5693 15 -40.5468 16 -39.7478 17 -39.6815 18 -40.7293 E-fermi : -5.6896 XC(G=0): -2.5614 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3204 2.00000 2 -23.8286 2.00000 3 -23.6958 2.00000 4 -23.1599 2.00000 5 -14.2266 2.00000 6 -13.1902 2.00000 7 -12.8488 2.00000 8 -11.0782 2.00000 9 -10.6305 2.00000 10 -9.8396 2.00000 11 -9.5995 2.00000 12 -9.3010 2.00000 13 -9.2250 2.00000 14 -8.8560 2.00000 15 -8.6923 2.00000 16 -8.3852 2.00000 17 -8.1402 2.00000 18 -7.5856 2.00000 19 -7.4422 2.00000 20 -7.1689 2.00000 21 -6.9702 2.00000 22 -6.4643 2.00000 23 -6.1909 2.00225 24 -6.1498 2.00537 25 -5.8475 1.97473 26 0.0346 0.00000 27 0.2253 0.00000 28 0.4570 0.00000 29 0.5505 0.00000 30 0.7540 0.00000 31 1.1535 0.00000 32 1.3782 0.00000 33 1.4887 0.00000 34 1.5797 0.00000 35 1.6394 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3208 2.00000 2 -23.8291 2.00000 3 -23.6962 2.00000 4 -23.1604 2.00000 5 -14.2268 2.00000 6 -13.1905 2.00000 7 -12.8492 2.00000 8 -11.0788 2.00000 9 -10.6302 2.00000 10 -9.8387 2.00000 11 -9.6000 2.00000 12 -9.3020 2.00000 13 -9.2282 2.00000 14 -8.8561 2.00000 15 -8.6926 2.00000 16 -8.3850 2.00000 17 -8.1398 2.00000 18 -7.5864 2.00000 19 -7.4430 2.00000 20 -7.1704 2.00000 21 -6.9706 2.00000 22 -6.4653 2.00000 23 -6.1920 2.00219 24 -6.1492 2.00544 25 -5.8519 1.98603 26 0.0500 0.00000 27 0.3204 0.00000 28 0.4307 0.00000 29 0.7151 0.00000 30 0.7343 0.00000 31 1.0409 0.00000 32 1.3112 0.00000 33 1.3989 0.00000 34 1.5446 0.00000 35 1.7211 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-205.06681 -0.02955 0.03673 -0.45524 Local -2093.32952 -3569.95428 -325.64411 79.41736 151.49050 940.43172 n-local 15.65014 14.53100 15.48263 1.71767 -1.57280 0.34497 augment 7.16991 6.92083 7.97637 -0.21579 0.17048 0.48947 Kinetic 740.27468 735.52898 766.49824 -4.40584 2.15510 16.19911 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2075930 1.7470749 -2.5193896 -2.6366852 0.6940680 1.4770262 in kB -9.9456648 2.7991237 -4.0365089 -4.2244373 1.1120200 2.3664579 external PRESSURE = -3.7276833 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 = -90.4456165208 eV energy without entropy= -90.4599411296 energy(sigma->0) = -90.45039139 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.005 4.219 2 1.237 2.984 0.005 4.226 3 1.237 2.976 0.005 4.218 4 1.246 2.924 0.006 4.176 5 0.674 0.963 0.310 1.947 6 0.675 0.969 0.317 1.960 7 0.672 0.955 0.299 1.927 8 0.671 0.922 0.277 1.870 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.154 0.001 0.000 0.154 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.149 0.001 0.000 0.149 18 0.150 0.001 0.000 0.152 -------------------------------------------------- tot 9.17 15.68 1.22 26.08 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 157.532 User time (sec): 156.340 System time (sec): 1.192 Elapsed time (sec): 157.820 Maximum memory used (kb): 889392. Average memory used (kb): N/A Minor page faults: 160575 Major page faults: 0 Voluntary context switches: 3327