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 09:14:43 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 0.473 0.212 0.495- 5 1.64 6 1.65 2 0.571 0.450 0.410- 6 1.64 8 1.64 3 0.322 0.352 0.673- 7 1.64 5 1.65 4 0.374 0.582 0.540- 8 1.64 7 1.65 5 0.333 0.214 0.582- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.607 0.294 0.447- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.300 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.334 0.099 0.675- 5 1.49 10 0.219 0.209 0.486- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.707 0.291 0.557- 6 1.49 13 0.156 0.545 0.660- 7 1.49 14 0.360 0.567 0.796- 7 1.49 15 0.313 0.919 0.437- 18 0.76 16 0.478 0.671 0.329- 8 1.48 17 0.615 0.669 0.533- 8 1.49 18 0.276 0.859 0.463- 15 0.76 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) 0.472555450 0.211612630 0.494875070 0.571312740 0.449563970 0.409944860 0.322475670 0.351552520 0.672835950 0.374234150 0.581760920 0.540108540 0.333236030 0.214486180 0.581863830 0.606803940 0.293937860 0.446897280 0.300496080 0.514068800 0.670853880 0.512229670 0.597005700 0.452658080 0.334146050 0.098968360 0.675243080 0.218903380 0.209161510 0.486323400 0.658446110 0.228829880 0.323930900 0.707174620 0.290884990 0.557240300 0.155586490 0.545464190 0.660307090 0.360338190 0.567353740 0.796100230 0.313321000 0.919423310 0.437074480 0.477968260 0.670507320 0.328548620 0.615214230 0.668614700 0.533032490 0.275644140 0.859321300 0.463219590 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) 0.47255545 0.21161263 0.49487507 0.57131274 0.44956397 0.40994486 0.32247567 0.35155252 0.67283595 0.37423415 0.58176092 0.54010854 0.33323603 0.21448618 0.58186383 0.60680394 0.29393786 0.44689728 0.30049608 0.51406880 0.67085388 0.51222967 0.59700570 0.45265808 0.33414605 0.09896836 0.67524308 0.21890338 0.20916151 0.48632340 0.65844611 0.22882988 0.32393090 0.70717462 0.29088499 0.55724030 0.15558649 0.54546419 0.66030709 0.36033819 0.56735374 0.79610023 0.31332100 0.91942331 0.43707448 0.47796826 0.67050732 0.32854862 0.61521423 0.66861470 0.53303249 0.27564414 0.85932130 0.46321959 position of ions in cartesian coordinates (Angst): 4.72555450 2.11612630 4.94875070 5.71312740 4.49563970 4.09944860 3.22475670 3.51552520 6.72835950 3.74234150 5.81760920 5.40108540 3.33236030 2.14486180 5.81863830 6.06803940 2.93937860 4.46897280 3.00496080 5.14068800 6.70853880 5.12229670 5.97005700 4.52658080 3.34146050 0.98968360 6.75243080 2.18903380 2.09161510 4.86323400 6.58446110 2.28829880 3.23930900 7.07174620 2.90884990 5.57240300 1.55586490 5.45464190 6.60307090 3.60338190 5.67353740 7.96100230 3.13321000 9.19423310 4.37074480 4.77968260 6.70507320 3.28548620 6.15214230 6.68614700 5.33032490 2.75644140 8.59321300 4.63219590 -------------------------------------------------------------------------------------------------------- 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 1352 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3739907E+03 (-0.1428066E+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 = 1066.31850607 -Hartree energ DENC = -2857.77992808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04312928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02076698 eigenvalues EBANDS = -267.33660816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.99068407 eV energy without entropy = 373.96991709 energy(sigma->0) = 373.98376175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707286E+03 (-0.3580885E+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 = 1066.31850607 -Hartree energ DENC = -2857.77992808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04312928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145609 eigenvalues EBANDS = -638.04587754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26210380 eV energy without entropy = 3.26064771 energy(sigma->0) = 3.26161844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9991529E+02 (-0.9958680E+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 = 1066.31850607 -Hartree energ DENC = -2857.77992808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04312928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01407663 eigenvalues EBANDS = -737.97378757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.65318568 eV energy without entropy = -96.66726232 energy(sigma->0) = -96.65787790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4611012E+01 (-0.4600146E+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 = 1066.31850607 -Hartree energ DENC = -2857.77992808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04312928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01732695 eigenvalues EBANDS = -742.58804952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26419731 eV energy without entropy = -101.28152427 energy(sigma->0) = -101.26997296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9125969E-01 (-0.9122235E-01) number of electron 50.0000108 magnetization augmentation part 2.7025254 magnetization Broyden mixing: rms(total) = 0.22702E+01 rms(broyden)= 0.22694E+01 rms(prec ) = 0.27736E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -2857.77992808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04312928 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01700524 eigenvalues EBANDS = -742.67898750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35545700 eV energy without entropy = -101.37246224 energy(sigma->0) = -101.36112541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8677676E+01 (-0.3097267E+01) number of electron 50.0000090 magnetization augmentation part 2.1335238 magnetization Broyden mixing: rms(total) = 0.11900E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.13222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -2959.80523832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88815200 PAW double counting = 3157.22352879 -3095.61878655 entropy T*S EENTRO = 0.01740248 eigenvalues EBANDS = -637.33649689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67778123 eV energy without entropy = -92.69518371 energy(sigma->0) = -92.68358206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8678782E+00 (-0.1714741E+00) number of electron 50.0000088 magnetization augmentation part 2.0476477 magnetization Broyden mixing: rms(total) = 0.47931E+00 rms(broyden)= 0.47924E+00 rms(prec ) = 0.58274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1147 1.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -2986.13093067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07144822 PAW double counting = 4873.66662012 -4812.18734775 entropy T*S EENTRO = 0.01524345 eigenvalues EBANDS = -612.19859365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80990302 eV energy without entropy = -91.82514647 energy(sigma->0) = -91.81498417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3748931E+00 (-0.5442276E-01) number of electron 50.0000089 magnetization augmentation part 2.0663957 magnetization Broyden mixing: rms(total) = 0.16224E+00 rms(broyden)= 0.16222E+00 rms(prec ) = 0.22093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1933 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3001.68599090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37652568 PAW double counting = 5644.79717550 -5583.33062981 entropy T*S EENTRO = 0.01393801 eigenvalues EBANDS = -597.55968570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43500996 eV energy without entropy = -91.44894796 energy(sigma->0) = -91.43965596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8063636E-01 (-0.1315661E-01) number of electron 50.0000089 magnetization augmentation part 2.0685970 magnetization Broyden mixing: rms(total) = 0.42095E-01 rms(broyden)= 0.42074E-01 rms(prec ) = 0.84637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 2.4363 1.0969 1.0969 1.6759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3017.37004223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38038752 PAW double counting = 5944.32156445 -5882.90835270 entropy T*S EENTRO = 0.01390883 eigenvalues EBANDS = -582.74549674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35437360 eV energy without entropy = -91.36828243 energy(sigma->0) = -91.35900988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8140335E-02 (-0.4438544E-02) number of electron 50.0000089 magnetization augmentation part 2.0579629 magnetization Broyden mixing: rms(total) = 0.30106E-01 rms(broyden)= 0.30094E-01 rms(prec ) = 0.52730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 2.4820 2.4820 0.9481 1.1591 1.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3027.17655035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76748119 PAW double counting = 5957.87976752 -5896.48154306 entropy T*S EENTRO = 0.01420340 eigenvalues EBANDS = -573.30324922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34623326 eV energy without entropy = -91.36043666 energy(sigma->0) = -91.35096773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4629492E-02 (-0.1270248E-02) number of electron 50.0000089 magnetization augmentation part 2.0653521 magnetization Broyden mixing: rms(total) = 0.13995E-01 rms(broyden)= 0.13987E-01 rms(prec ) = 0.29378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 2.8219 1.9681 1.9681 0.9425 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3028.33235266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67322841 PAW double counting = 5878.46918977 -5817.02394814 entropy T*S EENTRO = 0.01413596 eigenvalues EBANDS = -572.10477336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35086275 eV energy without entropy = -91.36499871 energy(sigma->0) = -91.35557474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3057232E-02 (-0.2817803E-03) number of electron 50.0000089 magnetization augmentation part 2.0657507 magnetization Broyden mixing: rms(total) = 0.11238E-01 rms(broyden)= 0.11237E-01 rms(prec ) = 0.19139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7968 3.6675 2.5365 2.0861 1.1552 1.1552 0.9524 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3031.35489860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77290357 PAW double counting = 5895.21349431 -5833.76527681 entropy T*S EENTRO = 0.01411947 eigenvalues EBANDS = -569.18791920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35391999 eV energy without entropy = -91.36803946 energy(sigma->0) = -91.35862648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.3695309E-02 (-0.2004093E-03) number of electron 50.0000089 magnetization augmentation part 2.0624832 magnetization Broyden mixing: rms(total) = 0.44731E-02 rms(broyden)= 0.44682E-02 rms(prec ) = 0.85953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9003 4.6307 2.5718 2.1967 1.5495 1.1467 1.1467 0.9802 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.09845790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79732843 PAW double counting = 5899.23325803 -5837.78818136 entropy T*S EENTRO = 0.01416661 eigenvalues EBANDS = -567.46938637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35761530 eV energy without entropy = -91.37178190 energy(sigma->0) = -91.36233750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3220580E-02 (-0.5095862E-04) number of electron 50.0000089 magnetization augmentation part 2.0629863 magnetization Broyden mixing: rms(total) = 0.27533E-02 rms(broyden)= 0.27520E-02 rms(prec ) = 0.47757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9595 5.6754 2.7080 2.3220 1.6823 0.9297 1.0647 1.0647 1.0943 1.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.51409465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79326135 PAW double counting = 5901.13504035 -5839.68903057 entropy T*S EENTRO = 0.01417239 eigenvalues EBANDS = -567.05384201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36083588 eV energy without entropy = -91.37500827 energy(sigma->0) = -91.36556001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1486179E-02 (-0.1194614E-04) number of electron 50.0000089 magnetization augmentation part 2.0626825 magnetization Broyden mixing: rms(total) = 0.24714E-02 rms(broyden)= 0.24711E-02 rms(prec ) = 0.36825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0217 6.2897 2.7842 2.1978 2.1978 1.1630 1.1630 0.9545 0.9545 1.2562 1.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.68421549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79638185 PAW double counting = 5901.54552876 -5840.10105865 entropy T*S EENTRO = 0.01417048 eigenvalues EBANDS = -566.88678627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36232205 eV energy without entropy = -91.37649253 energy(sigma->0) = -91.36704555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1232935E-02 (-0.2554905E-04) number of electron 50.0000089 magnetization augmentation part 2.0635762 magnetization Broyden mixing: rms(total) = 0.18365E-02 rms(broyden)= 0.18349E-02 rms(prec ) = 0.24651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0021 6.8182 3.1857 2.5217 2.0308 0.9336 0.9336 1.1535 1.1560 1.1560 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.54596501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78415810 PAW double counting = 5895.52920036 -5834.08233049 entropy T*S EENTRO = 0.01415562 eigenvalues EBANDS = -567.01643083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36355499 eV energy without entropy = -91.37771060 energy(sigma->0) = -91.36827353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1494504E-03 (-0.2545692E-05) number of electron 50.0000089 magnetization augmentation part 2.0635304 magnetization Broyden mixing: rms(total) = 0.11995E-02 rms(broyden)= 0.11993E-02 rms(prec ) = 0.16026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0430 7.1760 3.5157 2.6111 2.1471 1.6087 1.2234 1.2234 1.1369 1.1369 0.9378 0.9378 0.8607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.57618219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78569796 PAW double counting = 5897.34014854 -5835.89387941 entropy T*S EENTRO = 0.01416181 eigenvalues EBANDS = -566.98730842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36370444 eV energy without entropy = -91.37786625 energy(sigma->0) = -91.36842504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2558447E-03 (-0.6175673E-05) number of electron 50.0000089 magnetization augmentation part 2.0633143 magnetization Broyden mixing: rms(total) = 0.98936E-03 rms(broyden)= 0.98845E-03 rms(prec ) = 0.12740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0427 7.3916 4.1538 2.5231 2.5231 1.8366 1.1392 1.1392 1.0517 1.0517 0.9147 0.9147 0.9582 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.55806256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78541454 PAW double counting = 5897.94517901 -5836.49901623 entropy T*S EENTRO = 0.01416793 eigenvalues EBANDS = -567.00530024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36396028 eV energy without entropy = -91.37812821 energy(sigma->0) = -91.36868293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5929020E-04 (-0.7318582E-06) number of electron 50.0000089 magnetization augmentation part 2.0632987 magnetization Broyden mixing: rms(total) = 0.46953E-03 rms(broyden)= 0.46948E-03 rms(prec ) = 0.61225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0530 7.6910 4.4031 2.6953 2.4759 1.9278 1.0983 1.0983 1.1600 1.1600 1.0815 1.0815 0.9463 0.9613 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.54233755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78477617 PAW double counting = 5897.82221735 -5836.37604346 entropy T*S EENTRO = 0.01416441 eigenvalues EBANDS = -567.02045374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36401957 eV energy without entropy = -91.37818398 energy(sigma->0) = -91.36874104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.3638269E-04 (-0.1803708E-05) number of electron 50.0000089 magnetization augmentation part 2.0631903 magnetization Broyden mixing: rms(total) = 0.45807E-03 rms(broyden)= 0.45748E-03 rms(prec ) = 0.58955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0401 7.7654 4.6678 2.6557 2.6557 1.8198 1.8198 0.9888 0.9888 1.1550 1.1550 1.1076 1.1076 0.9201 0.9201 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.55574219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78573499 PAW double counting = 5898.24765270 -5836.80171818 entropy T*S EENTRO = 0.01416206 eigenvalues EBANDS = -567.00780260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36405596 eV energy without entropy = -91.37821802 energy(sigma->0) = -91.36877664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1473275E-04 (-0.2931332E-06) number of electron 50.0000089 magnetization augmentation part 2.0632068 magnetization Broyden mixing: rms(total) = 0.34349E-03 rms(broyden)= 0.34347E-03 rms(prec ) = 0.43451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0516 7.9444 4.9195 2.9572 2.6220 2.0960 1.9452 1.0302 1.0302 1.1794 1.1794 1.1192 1.1192 0.9327 0.9327 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.55301268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78548544 PAW double counting = 5898.24828261 -5836.80231051 entropy T*S EENTRO = 0.01416299 eigenvalues EBANDS = -567.01033580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36407069 eV energy without entropy = -91.37823368 energy(sigma->0) = -91.36879169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3068969E-05 (-0.2367424E-06) number of electron 50.0000089 magnetization augmentation part 2.0632068 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.31850607 -Hartree energ DENC = -3033.55327959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78554457 PAW double counting = 5898.33699890 -5836.89103171 entropy T*S EENTRO = 0.01416414 eigenvalues EBANDS = -567.01012734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36407376 eV energy without entropy = -91.37823790 energy(sigma->0) = -91.36879514 -------------------------------------------------------------------------------------------------------- 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 -79.6939 2 -79.7306 3 -79.7450 4 -79.7552 5 -93.1565 6 -93.1420 7 -93.1690 8 -93.1530 9 -39.6769 10 -39.6628 11 -39.6694 12 -39.6307 13 -39.7121 14 -39.6936 15 -40.3825 16 -39.6782 17 -39.6688 18 -40.3829 E-fermi : -5.7073 XC(G=0): -2.6039 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3285 2.00000 2 -23.8088 2.00000 3 -23.7995 2.00000 4 -23.2577 2.00000 5 -14.3179 2.00000 6 -13.0903 2.00000 7 -13.0721 2.00000 8 -11.0978 2.00000 9 -10.2661 2.00000 10 -9.6380 2.00000 11 -9.3504 2.00000 12 -9.1934 2.00000 13 -9.1003 2.00000 14 -9.0775 2.00000 15 -8.7916 2.00000 16 -8.5508 2.00000 17 -8.1531 2.00000 18 -7.6706 2.00000 19 -7.5904 2.00000 20 -7.2052 2.00000 21 -7.0117 2.00000 22 -6.8710 2.00000 23 -6.2055 2.00241 24 -6.1727 2.00485 25 -5.8699 1.98661 26 0.1577 0.00000 27 0.3946 0.00000 28 0.5230 0.00000 29 0.5723 0.00000 30 0.7535 0.00000 31 1.2905 0.00000 32 1.4119 0.00000 33 1.4908 0.00000 34 1.5910 0.00000 35 1.7819 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3290 2.00000 2 -23.8092 2.00000 3 -23.7999 2.00000 4 -23.2583 2.00000 5 -14.3181 2.00000 6 -13.0904 2.00000 7 -13.0726 2.00000 8 -11.0983 2.00000 9 -10.2644 2.00000 10 -9.6402 2.00000 11 -9.3501 2.00000 12 -9.1948 2.00000 13 -9.1009 2.00000 14 -9.0779 2.00000 15 -8.7918 2.00000 16 -8.5513 2.00000 17 -8.1539 2.00000 18 -7.6710 2.00000 19 -7.5916 2.00000 20 -7.2066 2.00000 21 -7.0122 2.00000 22 -6.8719 2.00000 23 -6.2033 2.00253 24 -6.1727 2.00484 25 -5.8769 2.00253 26 0.2874 0.00000 27 0.3414 0.00000 28 0.5516 0.00000 29 0.6899 0.00000 30 0.7420 0.00000 31 0.9505 0.00000 32 1.3960 0.00000 33 1.5796 0.00000 34 1.6751 0.00000 35 1.7065 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.351E+02 0.184E+03 0.575E+02 0.363E+02 -.200E+03 -.653E+02 -.117E+01 0.165E+02 0.779E+01 0.125E-04 0.261E-03 0.144E-03 -.131E+03 -.445E+02 0.152E+03 0.136E+03 0.465E+02 -.168E+03 -.450E+01 -.185E+01 0.161E+02 0.105E-03 0.112E-03 -.353E-04 0.846E+02 0.556E+02 -.184E+03 -.823E+02 -.612E+02 0.202E+03 -.232E+01 0.549E+01 -.183E+02 -.100E-03 0.361E-04 0.278E-03 0.917E+02 -.159E+03 0.205E+02 -.105E+03 0.169E+03 -.290E+02 0.130E+02 -.102E+02 0.856E+01 0.224E-03 0.746E-05 0.656E-04 0.114E+03 0.137E+03 -.202E+02 -.117E+03 -.140E+03 0.200E+02 0.246E+01 0.250E+01 0.179E+00 0.140E-03 0.236E-03 0.140E-03 -.165E+03 0.815E+02 0.414E+02 0.168E+03 -.827E+02 -.415E+02 -.340E+01 0.114E+01 0.155E+00 -.195E-03 0.480E-04 0.250E-04 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--------------------------------------------------- free energy TOTEN = -91.3640737585 eV energy without entropy= -91.3782379021 energy(sigma->0) = -91.36879514 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.234 2.978 0.005 4.217 3 1.236 2.973 0.005 4.214 4 1.236 2.974 0.005 4.215 5 0.672 0.953 0.304 1.930 6 0.671 0.955 0.307 1.934 7 0.673 0.957 0.307 1.937 8 0.672 0.956 0.307 1.935 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 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): 158.927 User time (sec): 158.047 System time (sec): 0.880 Elapsed time (sec): 159.204 Maximum memory used (kb): 889792. Average memory used (kb): N/A Minor page faults: 171177 Major page faults: 0 Voluntary context switches: 2824