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 06:17:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.226 0.493- 5 1.64 6 1.64 2 0.593 0.457 0.416- 6 1.64 8 1.65 3 0.313 0.349 0.678- 7 1.65 5 1.65 4 0.376 0.569 0.536- 8 1.64 7 1.65 5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.451- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.512 0.597 0.449- 16 1.49 17 1.50 4 1.64 2 1.65 9 0.331 0.096 0.661- 5 1.49 10 0.219 0.218 0.477- 5 1.49 11 0.664 0.230 0.328- 6 1.49 12 0.710 0.287 0.564- 6 1.49 13 0.157 0.552 0.660- 7 1.49 14 0.366 0.569 0.793- 7 1.49 15 0.311 0.905 0.474- 18 0.75 16 0.471 0.657 0.319- 8 1.49 17 0.602 0.687 0.528- 8 1.50 18 0.271 0.844 0.457- 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) 0.471529030 0.226286540 0.493246300 0.592871440 0.456976780 0.415511290 0.313095440 0.348600610 0.677597770 0.375540960 0.569230230 0.535811370 0.330286630 0.219202070 0.576598520 0.613489610 0.297732270 0.450875360 0.300085120 0.512775200 0.670952550 0.512338430 0.596656050 0.449009850 0.331496630 0.096491550 0.660624810 0.218629710 0.218202560 0.477476790 0.663515230 0.230358910 0.328077490 0.709623590 0.286648010 0.564404440 0.157106800 0.552395900 0.659850600 0.365509470 0.568511760 0.792523480 0.311327610 0.904912870 0.474317210 0.470862600 0.656564200 0.318659320 0.602190280 0.686529500 0.528132110 0.270587680 0.844442850 0.457388480 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) 0.47152903 0.22628654 0.49324630 0.59287144 0.45697678 0.41551129 0.31309544 0.34860061 0.67759777 0.37554096 0.56923023 0.53581137 0.33028663 0.21920207 0.57659852 0.61348961 0.29773227 0.45087536 0.30008512 0.51277520 0.67095255 0.51233843 0.59665605 0.44900985 0.33149663 0.09649155 0.66062481 0.21862971 0.21820256 0.47747679 0.66351523 0.23035891 0.32807749 0.70962359 0.28664801 0.56440444 0.15710680 0.55239590 0.65985060 0.36550947 0.56851176 0.79252348 0.31132761 0.90491287 0.47431721 0.47086260 0.65656420 0.31865932 0.60219028 0.68652950 0.52813211 0.27058768 0.84444285 0.45738848 position of ions in cartesian coordinates (Angst): 4.71529030 2.26286540 4.93246300 5.92871440 4.56976780 4.15511290 3.13095440 3.48600610 6.77597770 3.75540960 5.69230230 5.35811370 3.30286630 2.19202070 5.76598520 6.13489610 2.97732270 4.50875360 3.00085120 5.12775200 6.70952550 5.12338430 5.96656050 4.49009850 3.31496630 0.96491550 6.60624810 2.18629710 2.18202560 4.77476790 6.63515230 2.30358910 3.28077490 7.09623590 2.86648010 5.64404440 1.57106800 5.52395900 6.59850600 3.65509470 5.68511760 7.92523480 3.11327610 9.04912870 4.74317210 4.70862600 6.56564200 3.18659320 6.02190280 6.86529500 5.28132110 2.70587680 8.44442850 4.57388480 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4065 (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) : 0.3730333E+03 (-0.1427611E+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 = 1062.75617466 -Hartree energ DENC = -2855.25056838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99899253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00720202 eigenvalues EBANDS = -267.20330893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.03330990 eV energy without entropy = 373.02610788 energy(sigma->0) = 373.03090923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3695696E+03 (-0.3571792E+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 = 1062.75617466 -Hartree energ DENC = -2855.25056838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99899253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00254200 eigenvalues EBANDS = -636.76821141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.46374740 eV energy without entropy = 3.46120540 energy(sigma->0) = 3.46290007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1000783E+03 (-0.9976612E+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 = 1062.75617466 -Hartree energ DENC = -2855.25056838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99899253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01455393 eigenvalues EBANDS = -736.85851910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.61454836 eV energy without entropy = -96.62910229 energy(sigma->0) = -96.61939967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4597274E+01 (-0.4583957E+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 = 1062.75617466 -Hartree energ DENC = -2855.25056838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99899253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01680571 eigenvalues EBANDS = -741.45804533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21182281 eV energy without entropy = -101.22862852 energy(sigma->0) = -101.21742472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9056051E-01 (-0.9050418E-01) number of electron 49.9999908 magnetization augmentation part 2.7017057 magnetization Broyden mixing: rms(total) = 0.22620E+01 rms(broyden)= 0.22611E+01 rms(prec ) = 0.27661E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -2855.25056838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.99899253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01651224 eigenvalues EBANDS = -741.54831237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30238332 eV energy without entropy = -101.31889556 energy(sigma->0) = -101.30788740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8660261E+01 (-0.3106767E+01) number of electron 49.9999924 magnetization augmentation part 2.1317066 magnetization Broyden mixing: rms(total) = 0.11828E+01 rms(broyden)= 0.11824E+01 rms(prec ) = 0.13149E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 1.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -2957.11321240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.83425785 PAW double counting = 3143.79956329 -3082.18565217 entropy T*S EENTRO = 0.01880133 eigenvalues EBANDS = -636.38720578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64212203 eV energy without entropy = -92.66092335 energy(sigma->0) = -92.64838914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8549353E+00 (-0.1728258E+00) number of electron 49.9999926 magnetization augmentation part 2.0464454 magnetization Broyden mixing: rms(total) = 0.47840E+00 rms(broyden)= 0.47834E+00 rms(prec ) = 0.58188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1165 1.4353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -2983.21196626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99719989 PAW double counting = 4833.01622583 -4771.52233502 entropy T*S EENTRO = 0.01613909 eigenvalues EBANDS = -611.47377616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78718677 eV energy without entropy = -91.80332586 energy(sigma->0) = -91.79256647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3737116E+00 (-0.5389718E-01) number of electron 49.9999926 magnetization augmentation part 2.0648315 magnetization Broyden mixing: rms(total) = 0.16185E+00 rms(broyden)= 0.16183E+00 rms(prec ) = 0.22034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1943 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -2998.72125074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.29892596 PAW double counting = 5592.53919748 -5531.05571049 entropy T*S EENTRO = 0.01423672 eigenvalues EBANDS = -596.88019995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41347516 eV energy without entropy = -91.42771188 energy(sigma->0) = -91.41822073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8022579E-01 (-0.1317127E-01) number of electron 49.9999925 magnetization augmentation part 2.0672947 magnetization Broyden mixing: rms(total) = 0.41859E-01 rms(broyden)= 0.41839E-01 rms(prec ) = 0.84029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 2.4433 1.0980 1.0980 1.6954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3014.33022486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29886206 PAW double counting = 5887.66459212 -5826.23286418 entropy T*S EENTRO = 0.01409110 eigenvalues EBANDS = -582.13903147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33324937 eV energy without entropy = -91.34734046 energy(sigma->0) = -91.33794640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7794868E-02 (-0.4519796E-02) number of electron 49.9999926 magnetization augmentation part 2.0565326 magnetization Broyden mixing: rms(total) = 0.30235E-01 rms(broyden)= 0.30223E-01 rms(prec ) = 0.52405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 2.5088 2.5088 0.9572 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3024.20634816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69023568 PAW double counting = 5899.74838235 -5838.33220587 entropy T*S EENTRO = 0.01446492 eigenvalues EBANDS = -572.63130927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32545450 eV energy without entropy = -91.33991942 energy(sigma->0) = -91.33027614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4958691E-02 (-0.1444853E-02) number of electron 49.9999926 magnetization augmentation part 2.0644292 magnetization Broyden mixing: rms(total) = 0.15379E-01 rms(broyden)= 0.15370E-01 rms(prec ) = 0.29770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 2.8140 1.9648 1.9648 0.9464 1.1555 1.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3025.24734201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58598179 PAW double counting = 5816.03828177 -5754.57307288 entropy T*S EENTRO = 0.01445300 eigenvalues EBANDS = -571.54004073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33041319 eV energy without entropy = -91.34486619 energy(sigma->0) = -91.33523086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2733378E-02 (-0.2738566E-03) number of electron 49.9999926 magnetization augmentation part 2.0643300 magnetization Broyden mixing: rms(total) = 0.10847E-01 rms(broyden)= 0.10846E-01 rms(prec ) = 0.18964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7942 3.6505 2.4808 2.1499 1.1626 1.1626 0.9410 1.0122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3028.15362525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69104497 PAW double counting = 5838.51076837 -5777.04541413 entropy T*S EENTRO = 0.01444067 eigenvalues EBANDS = -568.74168705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33314657 eV energy without entropy = -91.34758723 energy(sigma->0) = -91.33796012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3571389E-02 (-0.2252034E-03) number of electron 49.9999926 magnetization augmentation part 2.0609978 magnetization Broyden mixing: rms(total) = 0.49501E-02 rms(broyden)= 0.49447E-02 rms(prec ) = 0.90978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8055 4.0114 2.3560 2.3560 0.9555 1.3107 1.1393 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3029.99575825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71976358 PAW double counting = 5842.21240200 -5780.74987376 entropy T*S EENTRO = 0.01450572 eigenvalues EBANDS = -566.92908311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33671796 eV energy without entropy = -91.35122368 energy(sigma->0) = -91.34155320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3304400E-02 (-0.9094383E-04) number of electron 49.9999926 magnetization augmentation part 2.0626426 magnetization Broyden mixing: rms(total) = 0.34228E-02 rms(broyden)= 0.34201E-02 rms(prec ) = 0.56335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9374 5.5833 2.6883 2.3385 1.6679 0.9238 1.0445 1.0445 1.0728 1.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.21321852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70522439 PAW double counting = 5841.01001533 -5779.54464740 entropy T*S EENTRO = 0.01456289 eigenvalues EBANDS = -566.70328489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34002236 eV energy without entropy = -91.35458524 energy(sigma->0) = -91.34487665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1173956E-02 (-0.2304910E-04) number of electron 49.9999926 magnetization augmentation part 2.0617282 magnetization Broyden mixing: rms(total) = 0.26624E-02 rms(broyden)= 0.26615E-02 rms(prec ) = 0.40567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8776 5.8427 2.7244 2.1760 1.9400 1.1367 1.1367 0.9462 0.9462 0.9636 0.9636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.50798614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71390578 PAW double counting = 5844.96303963 -5783.50104655 entropy T*S EENTRO = 0.01456264 eigenvalues EBANDS = -566.41499754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34119631 eV energy without entropy = -91.35575895 energy(sigma->0) = -91.34605053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8427442E-03 (-0.1533186E-04) number of electron 49.9999926 magnetization augmentation part 2.0620360 magnetization Broyden mixing: rms(total) = 0.99897E-03 rms(broyden)= 0.99685E-03 rms(prec ) = 0.20901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0022 6.7896 3.1847 2.5423 1.9881 1.2814 1.1657 1.1657 0.9441 0.9441 1.0090 1.0090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.42655720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70557840 PAW double counting = 5841.08090831 -5779.61695309 entropy T*S EENTRO = 0.01453245 eigenvalues EBANDS = -566.49087379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34203906 eV energy without entropy = -91.35657151 energy(sigma->0) = -91.34688321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.7541637E-03 (-0.7819339E-05) number of electron 49.9999926 magnetization augmentation part 2.0620208 magnetization Broyden mixing: rms(total) = 0.14276E-02 rms(broyden)= 0.14274E-02 rms(prec ) = 0.18723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 6.9730 3.4219 2.5554 2.0783 1.7268 0.9815 0.9815 1.1447 1.1447 0.8949 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.43797126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70535800 PAW double counting = 5841.47357142 -5780.00980950 entropy T*S EENTRO = 0.01453006 eigenvalues EBANDS = -566.47979779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34279322 eV energy without entropy = -91.35732328 energy(sigma->0) = -91.34763657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1952975E-03 (-0.1693489E-05) number of electron 49.9999926 magnetization augmentation part 2.0620391 magnetization Broyden mixing: rms(total) = 0.77058E-03 rms(broyden)= 0.77046E-03 rms(prec ) = 0.10126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1088 7.4432 4.2586 2.6362 2.6362 1.8412 1.0705 1.0705 1.1692 1.1692 1.2415 0.9900 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.40656339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70381354 PAW double counting = 5840.42654622 -5778.96250197 entropy T*S EENTRO = 0.01454217 eigenvalues EBANDS = -566.51015095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34298852 eV energy without entropy = -91.35753069 energy(sigma->0) = -91.34783591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1342188E-03 (-0.4709475E-05) number of electron 49.9999926 magnetization augmentation part 2.0618648 magnetization Broyden mixing: rms(total) = 0.84643E-03 rms(broyden)= 0.84557E-03 rms(prec ) = 0.10786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0510 7.5119 4.3605 2.5419 2.5419 1.6986 1.6986 1.1410 1.1410 1.1646 1.1646 0.9855 0.9855 0.9234 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.39758419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70385682 PAW double counting = 5840.54865562 -5779.08488181 entropy T*S EENTRO = 0.01455547 eigenvalues EBANDS = -566.51905051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34312274 eV energy without entropy = -91.35767821 energy(sigma->0) = -91.34797456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1047829E-04 (-0.7556894E-06) number of electron 49.9999926 magnetization augmentation part 2.0618972 magnetization Broyden mixing: rms(total) = 0.23802E-03 rms(broyden)= 0.23781E-03 rms(prec ) = 0.29743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9934 7.7037 4.5206 2.6062 2.6062 1.8497 1.1160 1.1160 1.3027 1.1567 1.1567 0.9862 0.9862 0.9405 0.9405 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.40262193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70408179 PAW double counting = 5840.74346542 -5779.27968273 entropy T*S EENTRO = 0.01454185 eigenvalues EBANDS = -566.51424348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34313321 eV energy without entropy = -91.35767506 energy(sigma->0) = -91.34798050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.6925932E-05 (-0.4516317E-06) number of electron 49.9999926 magnetization augmentation part 2.0618972 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1062.75617466 -Hartree energ DENC = -3030.40570409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70429757 PAW double counting = 5840.76339155 -5779.29968049 entropy T*S EENTRO = 0.01454353 eigenvalues EBANDS = -566.51131407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34314014 eV energy without entropy = -91.35768367 energy(sigma->0) = -91.34798799 -------------------------------------------------------------------------------------------------------- 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 -79.7174 2 -79.6985 3 -79.7115 4 -79.7435 5 -93.1676 6 -93.1628 7 -93.1979 8 -93.1723 9 -39.7013 10 -39.6415 11 -39.6696 12 -39.6406 13 -39.7310 14 -39.7416 15 -40.4616 16 -39.6261 17 -39.6424 18 -40.4597 E-fermi : -5.6974 XC(G=0): -2.6027 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3043 2.00000 2 -23.7861 2.00000 3 -23.7702 2.00000 4 -23.2379 2.00000 5 -14.2960 2.00000 6 -13.1489 2.00000 7 -12.9957 2.00000 8 -11.0896 2.00000 9 -10.2507 2.00000 10 -9.5917 2.00000 11 -9.3435 2.00000 12 -9.1878 2.00000 13 -9.1557 2.00000 14 -9.0598 2.00000 15 -8.7631 2.00000 16 -8.5886 2.00000 17 -8.1432 2.00000 18 -7.6385 2.00000 19 -7.5579 2.00000 20 -7.2283 2.00000 21 -7.0276 2.00000 22 -6.8760 2.00000 23 -6.1838 2.00312 24 -6.1555 2.00560 25 -5.8608 1.98857 26 0.1635 0.00000 27 0.4018 0.00000 28 0.5198 0.00000 29 0.5518 0.00000 30 0.7129 0.00000 31 1.2966 0.00000 32 1.3815 0.00000 33 1.4960 0.00000 34 1.6133 0.00000 35 1.6655 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3047 2.00000 2 -23.7866 2.00000 3 -23.7706 2.00000 4 -23.2384 2.00000 5 -14.2962 2.00000 6 -13.1493 2.00000 7 -12.9959 2.00000 8 -11.0901 2.00000 9 -10.2489 2.00000 10 -9.5939 2.00000 11 -9.3431 2.00000 12 -9.1894 2.00000 13 -9.1564 2.00000 14 -9.0599 2.00000 15 -8.7633 2.00000 16 -8.5890 2.00000 17 -8.1441 2.00000 18 -7.6400 2.00000 19 -7.5582 2.00000 20 -7.2289 2.00000 21 -7.0281 2.00000 22 -6.8770 2.00000 23 -6.1838 2.00312 24 -6.1553 2.00563 25 -5.8663 2.00110 26 0.2899 0.00000 27 0.3628 0.00000 28 0.5020 0.00000 29 0.6967 0.00000 30 0.7150 0.00000 31 0.9914 0.00000 32 1.3480 0.00000 33 1.5732 0.00000 34 1.6513 0.00000 35 1.6992 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3048 2.00000 2 -23.7866 2.00000 3 -23.7706 2.00000 4 -23.2385 2.00000 5 -14.2957 2.00000 6 -13.1503 2.00000 7 -12.9964 2.00000 8 -11.0894 2.00000 9 -10.2170 2.00000 10 -9.5777 2.00000 11 -9.4552 2.00000 12 -9.2693 2.00000 13 -9.1821 2.00000 14 -8.8834 2.00000 15 -8.7365 2.00000 16 -8.5881 2.00000 17 -8.1744 2.00000 18 -7.6383 2.00000 19 -7.5561 2.00000 20 -7.2290 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------------------------------------------------------------------------------------- Total -3.6077706 -3.2348567 -3.7842788 -0.0000892 -0.0969469 -0.1167907 in kB -5.7802882 -5.1828141 -6.0630857 -0.0001429 -0.1553261 -0.1871194 external PRESSURE = -5.6753960 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.105E-03 -.798E-04 -.341E+02 -.373E+02 -.168E+02 0.359E+02 0.391E+02 0.183E+02 -.187E+01 -.187E+01 -.165E+01 -.853E-04 0.832E-04 0.359E-04 0.237E+02 0.732E+01 0.119E+02 -.265E+02 -.115E+02 -.131E+02 0.277E+01 0.411E+01 0.115E+01 0.113E-03 -.988E-06 0.462E-04 ----------------------------------------------------------------------------------------------- -.110E+01 -.807E+01 -.927E+01 0.711E-14 -.121E-12 -.764E-13 0.109E+01 0.808E+01 0.927E+01 -.157E-03 -.515E-03 0.603E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71529 2.26287 4.93246 0.081235 0.051763 -0.012187 5.92871 4.56977 4.15511 -0.126500 0.040695 0.100458 3.13095 3.48601 6.77598 0.002898 0.001246 -0.036329 3.75541 5.69230 5.35811 -0.027515 -0.047889 0.064254 3.30287 2.19202 5.76599 -0.017945 0.030822 -0.001839 6.13490 2.97732 4.50875 -0.057730 -0.023192 -0.004974 3.00085 5.12775 6.70953 0.088083 0.010804 -0.154925 5.12338 5.96656 4.49010 0.059290 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.216 2 1.236 2.973 0.005 4.213 3 1.238 2.966 0.005 4.209 4 1.235 2.975 0.005 4.215 5 0.672 0.952 0.304 1.927 6 0.670 0.951 0.305 1.927 7 0.673 0.953 0.302 1.927 8 0.671 0.948 0.304 1.923 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.70 1.23 26.09 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 154.291 User time (sec): 153.563 System time (sec): 0.728 Elapsed time (sec): 154.423 Maximum memory used (kb): 886116. Average memory used (kb): N/A Minor page faults: 145491 Major page faults: 0 Voluntary context switches: 2221