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 06:26:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.475 0.227 0.486- 5 1.65 6 1.65 2 0.574 0.478 0.475- 8 1.63 6 1.63 3 0.298 0.352 0.652- 5 1.64 7 1.64 4 0.330 0.576 0.504- 7 1.66 8 1.72 5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65 6 0.609 0.319 0.460- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.488 0.614 0.448- 16 1.49 17 1.51 2 1.63 4 1.72 9 0.334 0.103 0.664- 5 1.50 10 0.224 0.197 0.463- 5 1.49 11 0.652 0.296 0.319- 6 1.49 12 0.713 0.293 0.563- 6 1.49 13 0.146 0.548 0.694- 7 1.49 14 0.383 0.577 0.744- 7 1.48 15 0.389 0.811 0.530- 16 0.468 0.653 0.306- 8 1.49 17 0.588 0.715 0.500- 8 1.51 18 0.321 0.783 0.504- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474981710 0.227174830 0.486427620 0.573815750 0.477672530 0.475417570 0.298031930 0.352072340 0.651795640 0.330304340 0.575694990 0.504003240 0.331111230 0.216241130 0.565811650 0.608876630 0.319366420 0.459862820 0.285326310 0.515912140 0.651791860 0.488466780 0.613545500 0.447649220 0.334164280 0.102853460 0.663949260 0.224355280 0.196678050 0.463083830 0.651871410 0.296107310 0.319475770 0.713405850 0.293187450 0.562818770 0.145849990 0.547520850 0.693847000 0.383217090 0.576696520 0.744266290 0.388554290 0.810571210 0.530424890 0.468480330 0.653311960 0.305960970 0.587924610 0.714957130 0.500302180 0.321348120 0.782954090 0.504169500 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) 0.47498171 0.22717483 0.48642762 0.57381575 0.47767253 0.47541757 0.29803193 0.35207234 0.65179564 0.33030434 0.57569499 0.50400324 0.33111123 0.21624113 0.56581165 0.60887663 0.31936642 0.45986282 0.28532631 0.51591214 0.65179186 0.48846678 0.61354550 0.44764922 0.33416428 0.10285346 0.66394926 0.22435528 0.19667805 0.46308383 0.65187141 0.29610731 0.31947577 0.71340585 0.29318745 0.56281877 0.14584999 0.54752085 0.69384700 0.38321709 0.57669652 0.74426629 0.38855429 0.81057121 0.53042489 0.46848033 0.65331196 0.30596097 0.58792461 0.71495713 0.50030218 0.32134812 0.78295409 0.50416950 position of ions in cartesian coordinates (Angst): 4.74981710 2.27174830 4.86427620 5.73815750 4.77672530 4.75417570 2.98031930 3.52072340 6.51795640 3.30304340 5.75694990 5.04003240 3.31111230 2.16241130 5.65811650 6.08876630 3.19366420 4.59862820 2.85326310 5.15912140 6.51791860 4.88466780 6.13545500 4.47649220 3.34164280 1.02853460 6.63949260 2.24355280 1.96678050 4.63083830 6.51871410 2.96107310 3.19475770 7.13405850 2.93187450 5.62818770 1.45849990 5.47520850 6.93847000 3.83217090 5.76696520 7.44266290 3.88554290 8.10571210 5.30424890 4.68480330 6.53311960 3.05960970 5.87924610 7.14957130 5.00302180 3.21348120 7.82954090 5.04169500 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3701449E+03 (-0.1434445E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -2940.18427229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37291077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00579890 eigenvalues EBANDS = -270.35760850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.14492872 eV energy without entropy = 370.15072762 energy(sigma->0) = 370.14686168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3659666E+03 (-0.3538953E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -2940.18427229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37291077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00231549 eigenvalues EBANDS = -636.33235366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.17829795 eV energy without entropy = 4.17598246 energy(sigma->0) = 4.17752612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9962054E+02 (-0.9926903E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -2940.18427229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37291077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01816411 eigenvalues EBANDS = -735.96873985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44223962 eV energy without entropy = -95.46040374 energy(sigma->0) = -95.44829433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4848548E+01 (-0.4833867E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -2940.18427229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37291077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02499989 eigenvalues EBANDS = -740.82412317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29078716 eV energy without entropy = -100.31578705 energy(sigma->0) = -100.29912046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1012788E+00 (-0.1012329E+00) number of electron 49.9999881 magnetization augmentation part 2.6900646 magnetization Broyden mixing: rms(total) = 0.22479E+01 rms(broyden)= 0.22470E+01 rms(prec ) = 0.27503E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -2940.18427229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37291077 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02467441 eigenvalues EBANDS = -740.92507645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39206593 eV energy without entropy = -100.41674034 energy(sigma->0) = -100.40029073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8549373E+01 (-0.3051685E+01) number of electron 49.9999898 magnetization augmentation part 2.1229108 magnetization Broyden mixing: rms(total) = 0.11755E+01 rms(broyden)= 0.11752E+01 rms(prec ) = 0.13065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 1.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3041.61938041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.07649165 PAW double counting = 3127.15727958 -3065.51601256 entropy T*S EENTRO = 0.01739591 eigenvalues EBANDS = -636.18849822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.84269320 eV energy without entropy = -91.86008911 energy(sigma->0) = -91.84849184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8147363E+00 (-0.1752006E+00) number of electron 49.9999899 magnetization augmentation part 2.0328682 magnetization Broyden mixing: rms(total) = 0.48023E+00 rms(broyden)= 0.48016E+00 rms(prec ) = 0.58533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.1250 1.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3068.15560956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17385705 PAW double counting = 4797.97567784 -4736.45068439 entropy T*S EENTRO = 0.01569530 eigenvalues EBANDS = -610.81692397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02795689 eV energy without entropy = -91.04365219 energy(sigma->0) = -91.03318866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3747083E+00 (-0.5453485E-01) number of electron 49.9999899 magnetization augmentation part 2.0552612 magnetization Broyden mixing: rms(total) = 0.16723E+00 rms(broyden)= 0.16722E+00 rms(prec ) = 0.22868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.1882 1.1067 1.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3083.50825896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39836427 PAW double counting = 5518.75684380 -5457.22754545 entropy T*S EENTRO = 0.01452328 eigenvalues EBANDS = -596.31720641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65324862 eV energy without entropy = -90.66777190 energy(sigma->0) = -90.65808971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9042698E-01 (-0.1298520E-01) number of electron 49.9999899 magnetization augmentation part 2.0559814 magnetization Broyden mixing: rms(total) = 0.42464E-01 rms(broyden)= 0.42442E-01 rms(prec ) = 0.87160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 2.3893 1.0874 1.0874 1.5562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3099.99142579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41401954 PAW double counting = 5819.30225521 -5757.82818546 entropy T*S EENTRO = 0.01432261 eigenvalues EBANDS = -580.70383860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56282164 eV energy without entropy = -90.57714425 energy(sigma->0) = -90.56759584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1022710E-01 (-0.3672737E-02) number of electron 49.9999900 magnetization augmentation part 2.0473528 magnetization Broyden mixing: rms(total) = 0.28499E-01 rms(broyden)= 0.28489E-01 rms(prec ) = 0.54354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 2.5046 2.5046 0.9550 1.1474 1.1474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3109.04376084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76570533 PAW double counting = 5834.92919309 -5773.46589726 entropy T*S EENTRO = 0.01454242 eigenvalues EBANDS = -571.98240811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55259455 eV energy without entropy = -90.56713696 energy(sigma->0) = -90.55744202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4107782E-02 (-0.9370363E-03) number of electron 49.9999900 magnetization augmentation part 2.0530187 magnetization Broyden mixing: rms(total) = 0.14536E-01 rms(broyden)= 0.14529E-01 rms(prec ) = 0.30612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6106 2.7379 1.8076 1.8076 0.9789 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3111.73236042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73137798 PAW double counting = 5754.95820573 -5693.45307515 entropy T*S EENTRO = 0.01464863 eigenvalues EBANDS = -569.30552993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55670233 eV energy without entropy = -90.57135096 energy(sigma->0) = -90.56158520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2818500E-02 (-0.2725475E-03) number of electron 49.9999900 magnetization augmentation part 2.0509757 magnetization Broyden mixing: rms(total) = 0.82128E-02 rms(broyden)= 0.82107E-02 rms(prec ) = 0.19202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7296 3.4348 2.4917 1.9999 1.1178 1.1178 0.9727 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3114.57232827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83639940 PAW double counting = 5780.16353939 -5718.66052170 entropy T*S EENTRO = 0.01457775 eigenvalues EBANDS = -566.57121824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55952083 eV energy without entropy = -90.57409858 energy(sigma->0) = -90.56438008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3783652E-02 (-0.1394631E-03) number of electron 49.9999900 magnetization augmentation part 2.0521217 magnetization Broyden mixing: rms(total) = 0.67726E-02 rms(broyden)= 0.67714E-02 rms(prec ) = 0.11623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7579 3.6647 2.4068 2.4068 0.9399 1.1277 1.1277 1.1948 1.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3116.01480794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82309698 PAW double counting = 5762.92482795 -5701.41032065 entropy T*S EENTRO = 0.01458320 eigenvalues EBANDS = -565.13071486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56330448 eV energy without entropy = -90.57788768 energy(sigma->0) = -90.56816555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3815966E-02 (-0.1266640E-03) number of electron 49.9999900 magnetization augmentation part 2.0509805 magnetization Broyden mixing: rms(total) = 0.44868E-02 rms(broyden)= 0.44831E-02 rms(prec ) = 0.72144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8734 5.3446 2.6871 2.2100 1.4494 0.9208 1.1014 1.1014 1.0230 1.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3116.95259591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84279152 PAW double counting = 5774.37095657 -5712.86157586 entropy T*S EENTRO = 0.01466300 eigenvalues EBANDS = -564.21139060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56712044 eV energy without entropy = -90.58178345 energy(sigma->0) = -90.57200811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1410404E-02 (-0.2705957E-04) number of electron 49.9999900 magnetization augmentation part 2.0504023 magnetization Broyden mixing: rms(total) = 0.39137E-02 rms(broyden)= 0.39129E-02 rms(prec ) = 0.55823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9247 5.9612 2.7574 2.3707 1.8558 0.9650 0.9650 1.1074 1.1074 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.16063454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84405550 PAW double counting = 5776.68618081 -5715.17763081 entropy T*S EENTRO = 0.01463051 eigenvalues EBANDS = -564.00516316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56853085 eV energy without entropy = -90.58316135 energy(sigma->0) = -90.57340768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1574478E-02 (-0.4437973E-04) number of electron 49.9999900 magnetization augmentation part 2.0509143 magnetization Broyden mixing: rms(total) = 0.19159E-02 rms(broyden)= 0.19130E-02 rms(prec ) = 0.28604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0210 6.8885 3.2492 2.5971 1.9935 1.2548 1.1389 1.1389 0.9594 0.9090 1.0510 1.0510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.15954161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83748530 PAW double counting = 5774.29886420 -5712.78925642 entropy T*S EENTRO = 0.01459108 eigenvalues EBANDS = -564.00227872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57010533 eV energy without entropy = -90.58469641 energy(sigma->0) = -90.57496902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.6332169E-03 (-0.9217685E-05) number of electron 49.9999900 magnetization augmentation part 2.0512644 magnetization Broyden mixing: rms(total) = 0.13559E-02 rms(broyden)= 0.13553E-02 rms(prec ) = 0.17512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0313 7.2047 3.5597 2.5743 2.1583 1.6374 1.1326 1.1326 0.9253 1.0081 1.0081 1.0171 1.0171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.07859771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83251869 PAW double counting = 5773.19417226 -5711.68411090 entropy T*S EENTRO = 0.01460107 eigenvalues EBANDS = -564.07935279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57073854 eV energy without entropy = -90.58533962 energy(sigma->0) = -90.57560557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2542419E-03 (-0.2843908E-05) number of electron 49.9999900 magnetization augmentation part 2.0512413 magnetization Broyden mixing: rms(total) = 0.79468E-03 rms(broyden)= 0.79456E-03 rms(prec ) = 0.10259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0961 7.4742 4.3189 2.5746 2.5746 1.8320 1.0579 1.0579 1.1544 1.1544 1.0904 1.0904 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.03819981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83052462 PAW double counting = 5772.70747291 -5711.19716323 entropy T*S EENTRO = 0.01460019 eigenvalues EBANDS = -564.11825830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57099279 eV energy without entropy = -90.58559297 energy(sigma->0) = -90.57585952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1075889E-03 (-0.1595929E-05) number of electron 49.9999900 magnetization augmentation part 2.0510876 magnetization Broyden mixing: rms(total) = 0.18667E-03 rms(broyden)= 0.18612E-03 rms(prec ) = 0.29276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1005 7.7239 4.4524 2.5614 2.5614 1.9916 1.7989 1.0502 1.0502 1.1430 1.1430 1.0487 1.0487 0.9167 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.04032093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83097851 PAW double counting = 5773.37111237 -5711.86110299 entropy T*S EENTRO = 0.01460609 eigenvalues EBANDS = -564.11640427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57110037 eV energy without entropy = -90.58570647 energy(sigma->0) = -90.57596907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.3469430E-04 (-0.8790068E-06) number of electron 49.9999900 magnetization augmentation part 2.0510416 magnetization Broyden mixing: rms(total) = 0.41152E-03 rms(broyden)= 0.41135E-03 rms(prec ) = 0.50730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0891 7.9001 4.7611 2.7957 2.6789 2.2468 1.7890 1.0665 1.0665 1.1391 1.1391 1.0496 1.0496 0.8823 0.8823 0.8903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.05415632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83179528 PAW double counting = 5773.79302161 -5712.28320558 entropy T*S EENTRO = 0.01460588 eigenvalues EBANDS = -564.10322678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57113507 eV energy without entropy = -90.58574094 energy(sigma->0) = -90.57600369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.8207393E-05 (-0.1622767E-06) number of electron 49.9999900 magnetization augmentation part 2.0510416 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.59487965 -Hartree energ DENC = -3117.05293586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83175093 PAW double counting = 5773.61778650 -5712.10795666 entropy T*S EENTRO = 0.01460459 eigenvalues EBANDS = -564.10442362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57114328 eV energy without entropy = -90.58574787 energy(sigma->0) = -90.57601147 -------------------------------------------------------------------------------------------------------- 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 -79.6719 2 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0.0000 band No. band energies occupation 1 -24.2799 2.00000 2 -23.7819 2.00000 3 -23.6353 2.00000 4 -23.1100 2.00000 5 -14.2124 2.00000 6 -13.1890 2.00000 7 -12.7875 2.00000 8 -11.0335 2.00000 9 -10.6360 2.00000 10 -9.7504 2.00000 11 -9.5652 2.00000 12 -9.2592 2.00000 13 -9.1686 2.00000 14 -8.8457 2.00000 15 -8.6728 2.00000 16 -8.3594 2.00000 17 -8.1685 2.00000 18 -7.4959 2.00000 19 -7.3781 2.00000 20 -7.1463 2.00000 21 -6.9807 2.00000 22 -6.4520 2.00000 23 -6.1804 2.00207 24 -6.1268 2.00640 25 -5.8366 1.98305 26 0.1190 0.00000 27 0.3397 0.00000 28 0.4221 0.00000 29 0.7044 0.00000 30 0.7525 0.00000 31 1.0212 0.00000 32 1.3727 0.00000 33 1.4008 0.00000 34 1.5194 0.00000 35 1.6714 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2800 2.00000 2 -23.7818 2.00000 3 -23.6353 2.00000 4 -23.1099 2.00000 5 -14.2107 2.00000 6 -13.1902 2.00000 7 -12.7924 2.00000 8 -11.0230 2.00000 9 -10.6133 2.00000 10 -9.8100 2.00000 11 -9.5742 2.00000 12 -9.2595 2.00000 13 -9.1666 2.00000 14 -8.8233 2.00000 15 -8.6761 2.00000 16 -8.3027 2.00000 17 -8.1937 2.00000 18 -7.4958 2.00000 19 -7.3788 2.00000 20 -7.1432 2.00000 21 -6.9723 2.00000 22 -6.4776 2.00000 23 -6.1766 2.00226 24 -6.1257 2.00654 25 -5.8433 1.99879 26 0.2186 0.00000 27 0.2847 0.00000 28 0.4477 0.00000 29 0.5006 0.00000 30 0.9305 0.00000 31 1.0877 0.00000 32 1.1806 0.00000 33 1.4914 0.00000 34 1.6150 0.00000 35 1.7809 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2800 2.00000 2 -23.7818 2.00000 3 -23.6353 2.00000 4 -23.1099 2.00000 5 -14.2123 2.00000 6 -13.1890 2.00000 7 -12.7874 2.00000 8 -11.0335 2.00000 9 -10.6366 2.00000 10 -9.7521 2.00000 11 -9.5653 2.00000 12 -9.2565 2.00000 13 -9.1680 2.00000 14 -8.8456 2.00000 15 -8.6732 2.00000 16 -8.3600 2.00000 17 -8.1692 2.00000 18 -7.4959 2.00000 19 -7.3776 2.00000 20 -7.1453 2.00000 21 -6.9804 2.00000 22 -6.4524 2.00000 23 -6.1819 2.00200 24 -6.1269 2.00639 25 -5.8338 1.97586 26 0.1602 0.00000 27 0.2691 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4572141 0.4455994 -3.0301378 -2.4742285 0.9295666 0.8985242 in kB -10.3456020 0.7139292 -4.8548181 -3.9641528 1.4893305 1.4395950 external PRESSURE = -4.8288303 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 ----------------------------------------------------------------------------------------------- -.473E+02 0.190E+03 0.788E+02 0.490E+02 -.205E+03 -.895E+02 -.158E+01 0.152E+02 0.108E+02 0.884E-04 -.579E-03 -.220E-03 -.183E+03 -.637E+02 0.229E+02 0.194E+03 0.686E+02 -.135E+02 -.108E+02 -.494E+01 -.952E+01 0.213E-03 0.533E-03 0.341E-03 0.117E+03 0.688E+02 -.175E+03 -.121E+03 -.743E+02 0.191E+03 0.422E+01 0.552E+01 -.166E+02 -.287E-03 -.147E-03 0.124E-02 0.150E+03 -.118E+03 0.948E+02 -.166E+03 0.123E+03 -.114E+03 0.176E+02 -.437E+01 0.188E+02 0.990E-03 0.283E-04 0.621E-03 0.101E+03 0.155E+03 -.105E+02 -.103E+03 -.157E+03 0.103E+02 0.248E+01 0.214E+01 0.190E+00 0.242E-03 0.928E-03 0.603E-03 -.172E+03 0.806E+02 0.532E+02 0.175E+03 -.804E+02 -.541E+02 -.277E+01 -.264E+00 0.936E+00 -.615E-03 0.403E-03 0.206E-03 0.999E+02 -.899E+02 -.142E+03 -.989E+02 0.922E+02 0.145E+03 -.761E+00 -.242E+01 -.270E+01 -.304E-04 -.170E-02 0.132E-02 -.543E+02 -.157E+03 0.829E+02 0.586E+02 0.158E+03 -.868E+02 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0.646E-04 -.551E-04 -.351E+02 -.386E+02 -.740E+01 0.364E+02 0.405E+02 0.871E+01 -.211E+01 -.194E+01 -.924E+00 -.442E-04 -.179E-04 -.284E-04 0.308E+02 -.266E+02 0.892E+01 -.345E+02 0.255E+02 -.103E+02 0.428E+01 0.174E+01 0.158E+01 0.973E-04 0.232E-03 0.419E-04 ----------------------------------------------------------------------------------------------- -.189E+01 -.843E+01 -.580E+01 0.213E-13 -.139E-12 0.888E-14 0.187E+01 0.841E+01 0.577E+01 0.220E-02 -.515E-03 0.428E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74982 2.27175 4.86428 0.062194 -0.033246 0.134299 5.73816 4.77673 4.75418 0.182712 -0.085742 -0.155454 2.98032 3.52072 6.51796 0.003964 0.037993 0.115988 3.30304 5.75695 5.04003 0.911358 0.017966 -0.270754 3.31111 2.16241 5.65812 -0.105834 -0.148415 -0.003796 6.08877 3.19366 4.59863 -0.131678 -0.145590 -0.015582 2.85326 5.15912 6.51792 0.280405 -0.166907 -0.107868 4.88467 6.13546 4.47649 -0.669532 -0.145708 0.054292 3.34164 1.02853 6.63949 0.080263 0.152548 -0.177980 2.24355 1.96678 4.63084 0.090271 -0.020731 0.055674 6.51871 2.96107 3.19476 0.101391 -0.147747 0.044484 7.13406 2.93187 5.62819 -0.024638 -0.180947 -0.112085 1.45850 5.47521 6.93847 0.046356 0.116406 -0.300940 3.83217 5.76697 7.44266 0.089183 -0.062232 0.415959 3.88554 8.10571 5.30425 -0.596594 0.413257 -0.189129 4.68480 6.53312 3.05961 -0.119939 -0.225757 -0.084784 5.87925 7.14957 5.00302 -0.748037 -0.044482 0.382085 3.21348 7.82954 5.04170 0.548157 0.669334 0.215592 ----------------------------------------------------------------------------------- total drift: -0.018530 -0.015223 -0.020893 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5711432764 eV energy without entropy= -90.5857478657 energy(sigma->0) = -90.57601147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.971 0.005 4.212 2 1.235 2.991 0.005 4.231 3 1.235 2.976 0.005 4.216 4 1.245 2.933 0.006 4.184 5 0.670 0.949 0.304 1.923 6 0.673 0.958 0.311 1.943 7 0.674 0.959 0.302 1.935 8 0.670 0.925 0.282 1.877 9 0.151 0.001 0.000 0.151 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 0.151 0.001 0.000 0.152 14 0.154 0.001 0.000 0.155 15 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.148 0.001 0.000 0.149 18 0.152 0.001 0.000 0.153 -------------------------------------------------- tot 9.16 15.67 1.22 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 154.387 User time (sec): 153.543 System time (sec): 0.844 Elapsed time (sec): 154.885 Maximum memory used (kb): 887052. Average memory used (kb): N/A Minor page faults: 173040 Major page faults: 0 Voluntary context switches: 4108