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 09:48:28 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 0.211 0.495- 6 1.64 5 1.64 2 0.571 0.449 0.412- 6 1.64 8 1.64 3 0.323 0.352 0.671- 5 1.64 7 1.64 4 0.373 0.583 0.539- 7 1.64 8 1.65 5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.607 0.293 0.448- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.100 0.677- 5 1.48 10 0.219 0.208 0.487- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.707 0.289 0.557- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.569 0.795- 7 1.49 15 0.313 0.919 0.438- 18 0.75 16 0.479 0.669 0.327- 8 1.48 17 0.614 0.669 0.533- 8 1.49 18 0.275 0.859 0.462- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472807000 0.210664450 0.495108640 0.571314840 0.449045790 0.412395510 0.322760380 0.352280510 0.670991060 0.373155970 0.583259230 0.539278360 0.333499430 0.214208800 0.582286030 0.606722660 0.292746900 0.447713550 0.300518720 0.515247960 0.669570580 0.512418500 0.596919480 0.452368250 0.334085950 0.100324040 0.677267410 0.219186500 0.207909550 0.487242040 0.657998140 0.229262880 0.323897880 0.707282330 0.289155840 0.557433450 0.155263960 0.546087030 0.660307520 0.361104800 0.568695540 0.794503860 0.312869310 0.919242080 0.438377550 0.479385630 0.669225580 0.327118200 0.614463210 0.669255680 0.533135180 0.275248870 0.858986540 0.462062580 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) 0.47280700 0.21066445 0.49510864 0.57131484 0.44904579 0.41239551 0.32276038 0.35228051 0.67099106 0.37315597 0.58325923 0.53927836 0.33349943 0.21420880 0.58228603 0.60672266 0.29274690 0.44771355 0.30051872 0.51524796 0.66957058 0.51241850 0.59691948 0.45236825 0.33408595 0.10032404 0.67726741 0.21918650 0.20790955 0.48724204 0.65799814 0.22926288 0.32389788 0.70728233 0.28915584 0.55743345 0.15526396 0.54608703 0.66030752 0.36110480 0.56869554 0.79450386 0.31286931 0.91924208 0.43837755 0.47938563 0.66922558 0.32711820 0.61446321 0.66925568 0.53313518 0.27524887 0.85898654 0.46206258 position of ions in cartesian coordinates (Angst): 4.72807000 2.10664450 4.95108640 5.71314840 4.49045790 4.12395510 3.22760380 3.52280510 6.70991060 3.73155970 5.83259230 5.39278360 3.33499430 2.14208800 5.82286030 6.06722660 2.92746900 4.47713550 3.00518720 5.15247960 6.69570580 5.12418500 5.96919480 4.52368250 3.34085950 1.00324040 6.77267410 2.19186500 2.07909550 4.87242040 6.57998140 2.29262880 3.23897880 7.07282330 2.89155840 5.57433450 1.55263960 5.46087030 6.60307520 3.61104800 5.68695540 7.94503860 3.12869310 9.19242080 4.38377550 4.79385630 6.69225580 3.27118200 6.14463210 6.69255680 5.33135180 2.75248870 8.58986540 4.62062580 -------------------------------------------------------------------------------------------------------- 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 1351 Maximum index for augmentation-charges 4062 (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) : 0.3742734E+03 (-0.1428304E+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 = 1069.16969496 -Hartree energ DENC = -2860.13990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06393752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02040965 eigenvalues EBANDS = -267.56556375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.27339439 eV energy without entropy = 374.25298475 energy(sigma->0) = 374.26659118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3709265E+03 (-0.3582832E+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 = 1069.16969496 -Hartree energ DENC = -2860.13990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06393752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146663 eigenvalues EBANDS = -638.47308536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.34692977 eV energy without entropy = 3.34546314 energy(sigma->0) = 3.34644090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1001132E+03 (-0.9978929E+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 = 1069.16969496 -Hartree energ DENC = -2860.13990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06393752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01410031 eigenvalues EBANDS = -738.59887647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76622767 eV energy without entropy = -96.78032798 energy(sigma->0) = -96.77092777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4533746E+01 (-0.4523025E+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 = 1069.16969496 -Hartree energ DENC = -2860.13990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06393752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01721901 eigenvalues EBANDS = -743.13574125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29997374 eV energy without entropy = -101.31719275 energy(sigma->0) = -101.30571341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8915277E-01 (-0.8911278E-01) number of electron 50.0000068 magnetization augmentation part 2.7043837 magnetization Broyden mixing: rms(total) = 0.22748E+01 rms(broyden)= 0.22739E+01 rms(prec ) = 0.27784E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -2860.13990198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06393752 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01690319 eigenvalues EBANDS = -743.22457820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38912651 eV energy without entropy = -101.40602970 energy(sigma->0) = -101.39476091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8701425E+01 (-0.3099494E+01) number of electron 50.0000058 magnetization augmentation part 2.1356242 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13244E+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 = 1069.16969496 -Hartree energ DENC = -2962.31715049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91919019 PAW double counting = 3161.52249990 -3099.92214723 entropy T*S EENTRO = 0.01762458 eigenvalues EBANDS = -637.71256488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68770177 eV energy without entropy = -92.70532636 energy(sigma->0) = -92.69357664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8755652E+00 (-0.1721953E+00) number of electron 50.0000057 magnetization augmentation part 2.0496095 magnetization Broyden mixing: rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00 rms(prec ) = 0.58315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 1.1141 1.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -2988.80560640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11518974 PAW double counting = 4885.55974486 -4824.08826853 entropy T*S EENTRO = 0.01542102 eigenvalues EBANDS = -612.41346338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81213653 eV energy without entropy = -91.82755755 energy(sigma->0) = -91.81727687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3766422E+00 (-0.5454701E-01) number of electron 50.0000057 magnetization augmentation part 2.0680200 magnetization Broyden mixing: rms(total) = 0.16198E+00 rms(broyden)= 0.16197E+00 rms(prec ) = 0.22064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1926 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3004.43161281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42607444 PAW double counting = 5660.91231018 -5599.45494727 entropy T*S EENTRO = 0.01406207 eigenvalues EBANDS = -597.70622711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43549434 eV energy without entropy = -91.44955641 energy(sigma->0) = -91.44018170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8058242E-01 (-0.1310455E-01) number of electron 50.0000057 magnetization augmentation part 2.0705639 magnetization Broyden mixing: rms(total) = 0.42177E-01 rms(broyden)= 0.42157E-01 rms(prec ) = 0.84817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 2.4391 1.0989 1.0989 1.6828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3020.07255533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42681212 PAW double counting = 5960.34866245 -5898.94411803 entropy T*S EENTRO = 0.01403826 eigenvalues EBANDS = -582.93259755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35491192 eV energy without entropy = -91.36895018 energy(sigma->0) = -91.35959134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8186634E-02 (-0.4554011E-02) number of electron 50.0000057 magnetization augmentation part 2.0596079 magnetization Broyden mixing: rms(total) = 0.30535E-01 rms(broyden)= 0.30523E-01 rms(prec ) = 0.53072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6502 2.4887 2.4887 0.9483 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3029.99161075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81878787 PAW double counting = 5974.39624867 -5913.00752109 entropy T*S EENTRO = 0.01435813 eigenvalues EBANDS = -573.38183427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34672529 eV energy without entropy = -91.36108341 energy(sigma->0) = -91.35151133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4692757E-02 (-0.1369163E-02) number of electron 50.0000057 magnetization augmentation part 2.0673667 magnetization Broyden mixing: rms(total) = 0.14545E-01 rms(broyden)= 0.14536E-01 rms(prec ) = 0.29689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6708 2.8268 1.9774 1.9774 0.9396 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3031.06982421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71847461 PAW double counting = 5892.92799528 -5831.49088918 entropy T*S EENTRO = 0.01428045 eigenvalues EBANDS = -572.25630115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35141804 eV energy without entropy = -91.36569849 energy(sigma->0) = -91.35617819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3000599E-02 (-0.2882563E-03) number of electron 50.0000057 magnetization augmentation part 2.0677503 magnetization Broyden mixing: rms(total) = 0.11559E-01 rms(broyden)= 0.11558E-01 rms(prec ) = 0.19419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8134 3.7490 2.5384 2.1059 1.1607 1.1607 0.9441 1.0351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3034.09481690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81991769 PAW double counting = 5911.17651194 -5849.73683358 entropy T*S EENTRO = 0.01426433 eigenvalues EBANDS = -569.33830828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35441864 eV energy without entropy = -91.36868297 energy(sigma->0) = -91.35917342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.3745834E-02 (-0.2406066E-03) number of electron 50.0000057 magnetization augmentation part 2.0640296 magnetization Broyden mixing: rms(total) = 0.49627E-02 rms(broyden)= 0.49570E-02 rms(prec ) = 0.89016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9210 4.7096 2.5746 2.1998 1.6377 1.1469 1.1469 0.9763 0.9763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3035.94448330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84908135 PAW double counting = 5916.44257930 -5855.00701513 entropy T*S EENTRO = 0.01431475 eigenvalues EBANDS = -567.51748761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35816448 eV energy without entropy = -91.37247923 energy(sigma->0) = -91.36293606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3338227E-02 (-0.6143948E-04) number of electron 50.0000057 magnetization augmentation part 2.0649873 magnetization Broyden mixing: rms(total) = 0.25062E-02 rms(broyden)= 0.25049E-02 rms(prec ) = 0.44863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9788 5.7570 2.7221 2.3399 1.7252 0.9315 1.0606 1.0606 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.26442353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83957456 PAW double counting = 5916.91341746 -5855.47606601 entropy T*S EENTRO = 0.01430988 eigenvalues EBANDS = -567.19316122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36150270 eV energy without entropy = -91.37581258 energy(sigma->0) = -91.36627266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1420439E-02 (-0.1231578E-04) number of electron 50.0000057 magnetization augmentation part 2.0646616 magnetization Broyden mixing: rms(total) = 0.21399E-02 rms(broyden)= 0.21396E-02 rms(prec ) = 0.33142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0381 6.3651 2.8049 2.2254 2.2254 1.1552 1.1552 0.9571 0.9571 1.3151 1.2209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.43837658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84367083 PAW double counting = 5917.61852832 -5856.18298625 entropy T*S EENTRO = 0.01430976 eigenvalues EBANDS = -567.02291539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36292314 eV energy without entropy = -91.37723290 energy(sigma->0) = -91.36769306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1183554E-02 (-0.2141041E-04) number of electron 50.0000057 magnetization augmentation part 2.0653466 magnetization Broyden mixing: rms(total) = 0.15697E-02 rms(broyden)= 0.15685E-02 rms(prec ) = 0.21446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0216 6.8811 3.2428 2.5303 2.0175 1.1598 1.1598 1.2569 0.9407 0.9407 1.0543 1.0543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.30835920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83260319 PAW double counting = 5912.04149064 -5850.60372085 entropy T*S EENTRO = 0.01429658 eigenvalues EBANDS = -567.14526322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36410670 eV energy without entropy = -91.37840328 energy(sigma->0) = -91.36887222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1394074E-03 (-0.1547821E-05) number of electron 50.0000057 magnetization augmentation part 2.0653308 magnetization Broyden mixing: rms(total) = 0.11402E-02 rms(broyden)= 0.11401E-02 rms(prec ) = 0.15299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0670 7.1546 3.4633 2.5777 2.1612 1.6340 1.3586 1.3586 1.1463 1.1463 0.9546 0.9546 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.33584802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83403047 PAW double counting = 5913.62258095 -5852.18528920 entropy T*S EENTRO = 0.01430014 eigenvalues EBANDS = -567.11886660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36424610 eV energy without entropy = -91.37854624 energy(sigma->0) = -91.36901282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2614219E-03 (-0.8889879E-05) number of electron 50.0000057 magnetization augmentation part 2.0651052 magnetization Broyden mixing: rms(total) = 0.13075E-02 rms(broyden)= 0.13064E-02 rms(prec ) = 0.16875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0508 7.3676 4.1436 2.5200 2.5200 1.8335 1.1406 1.1406 1.0555 1.0555 0.9353 0.9353 1.0061 1.0061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.31407568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83362292 PAW double counting = 5914.02280061 -5852.58557867 entropy T*S EENTRO = 0.01430778 eigenvalues EBANDS = -567.14043065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36450753 eV energy without entropy = -91.37881531 energy(sigma->0) = -91.36927679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2628835E-04 (-0.1328436E-05) number of electron 50.0000057 magnetization augmentation part 2.0651149 magnetization Broyden mixing: rms(total) = 0.51807E-03 rms(broyden)= 0.51792E-03 rms(prec ) = 0.66991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0150 7.5623 4.3422 2.6217 2.5046 1.8785 1.0090 1.0090 1.1601 1.1601 1.0765 1.0765 0.9395 0.9395 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.30262574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83307099 PAW double counting = 5913.63829939 -5852.20097392 entropy T*S EENTRO = 0.01430264 eigenvalues EBANDS = -567.15145333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36453381 eV energy without entropy = -91.37883645 energy(sigma->0) = -91.36930136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.2688191E-04 (-0.1224909E-05) number of electron 50.0000057 magnetization augmentation part 2.0650539 magnetization Broyden mixing: rms(total) = 0.17412E-03 rms(broyden)= 0.17311E-03 rms(prec ) = 0.25026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0358 7.8318 4.6255 2.7160 2.5750 1.7758 1.7758 0.9823 0.9823 1.1428 1.1428 1.1347 1.1347 0.9361 0.9361 0.8450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.31199910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83370969 PAW double counting = 5914.03198354 -5852.59485048 entropy T*S EENTRO = 0.01430191 eigenvalues EBANDS = -567.14255241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36456070 eV energy without entropy = -91.37886261 energy(sigma->0) = -91.36932800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.2422508E-04 (-0.5792971E-06) number of electron 50.0000057 magnetization augmentation part 2.0650400 magnetization Broyden mixing: rms(total) = 0.37362E-03 rms(broyden)= 0.37349E-03 rms(prec ) = 0.47801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0335 7.9416 4.9218 2.9903 2.5753 2.0990 1.9609 0.9829 0.9829 1.1401 1.1401 1.0842 1.0842 0.9332 0.9332 0.8831 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.31559028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83394391 PAW double counting = 5914.25702123 -5852.82000025 entropy T*S EENTRO = 0.01430116 eigenvalues EBANDS = -567.13910684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36458492 eV energy without entropy = -91.37888608 energy(sigma->0) = -91.36935197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3455052E-05 (-0.9672814E-07) number of electron 50.0000057 magnetization augmentation part 2.0650400 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.16969496 -Hartree energ DENC = -3036.31437382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83388046 PAW double counting = 5914.35021306 -5852.91318458 entropy T*S EENTRO = 0.01430191 eigenvalues EBANDS = -567.14027157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36458838 eV energy without entropy = -91.37889029 energy(sigma->0) = -91.36935568 -------------------------------------------------------------------------------------------------------- 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 -79.7119 2 -79.7314 3 -79.7240 4 -79.7505 5 -93.1450 6 -93.1384 7 -93.1536 8 -93.1645 9 -39.6912 10 -39.6644 11 -39.6744 12 -39.6438 13 -39.6934 14 -39.6719 15 -40.4253 16 -39.6888 17 -39.6770 18 -40.4252 E-fermi : -5.7057 XC(G=0): -2.6025 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3303 2.00000 2 -23.8174 2.00000 3 -23.7939 2.00000 4 -23.2583 2.00000 5 -14.3251 2.00000 6 -13.1026 2.00000 7 -13.0699 2.00000 8 -11.1020 2.00000 9 -10.2678 2.00000 10 -9.6399 2.00000 11 -9.3387 2.00000 12 -9.2013 2.00000 13 -9.1274 2.00000 14 -9.0837 2.00000 15 -8.7956 2.00000 16 -8.5549 2.00000 17 -8.1689 2.00000 18 -7.6664 2.00000 19 -7.5749 2.00000 20 -7.2004 2.00000 21 -7.0305 2.00000 22 -6.8679 2.00000 23 -6.2011 2.00256 24 -6.1689 2.00506 25 -5.8680 1.98578 26 0.1573 0.00000 27 0.3970 0.00000 28 0.5263 0.00000 29 0.5761 0.00000 30 0.7614 0.00000 31 1.2978 0.00000 32 1.4245 0.00000 33 1.4906 0.00000 34 1.5933 0.00000 35 1.7873 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3308 2.00000 2 -23.8178 2.00000 3 -23.7943 2.00000 4 -23.2589 2.00000 5 -14.3253 2.00000 6 -13.1028 2.00000 7 -13.0704 2.00000 8 -11.1024 2.00000 9 -10.2662 2.00000 10 -9.6421 2.00000 11 -9.3383 2.00000 12 -9.2027 2.00000 13 -9.1280 2.00000 14 -9.0841 2.00000 15 -8.7958 2.00000 16 -8.5553 2.00000 17 -8.1697 2.00000 18 -7.6668 2.00000 19 -7.5761 2.00000 20 -7.2017 2.00000 21 -7.0310 2.00000 22 -6.8688 2.00000 23 -6.2001 2.00262 24 -6.1678 2.00518 25 -5.8749 2.00174 26 0.2887 0.00000 27 0.3434 0.00000 28 0.5526 0.00000 29 0.6982 0.00000 30 0.7468 0.00000 31 0.9490 0.00000 32 1.4049 0.00000 33 1.5820 0.00000 34 1.6806 0.00000 35 1.7162 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3645883759 eV energy without entropy= -91.3788902904 energy(sigma->0) = -91.36935568 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.234 2.979 0.005 4.218 3 1.236 2.974 0.005 4.214 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.306 1.934 6 0.671 0.957 0.309 1.938 7 0.673 0.958 0.308 1.938 8 0.672 0.955 0.306 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.501 User time (sec): 156.261 System time (sec): 1.240 Elapsed time (sec): 157.805 Maximum memory used (kb): 882628. Average memory used (kb): N/A Minor page faults: 118831 Major page faults: 0 Voluntary context switches: 3830