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 05:12:51 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 0.476 0.224 0.486- 6 1.64 5 1.65 2 0.570 0.475 0.456- 6 1.62 8 1.62 3 0.306 0.354 0.655- 5 1.64 7 1.64 4 0.329 0.577 0.507- 7 1.66 8 1.71 5 0.332 0.219 0.566- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.607 0.317 0.455- 12 1.48 11 1.48 2 1.62 1 1.64 7 0.286 0.517 0.656- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.484 0.613 0.446- 16 1.48 17 1.50 2 1.62 4 1.71 9 0.338 0.106 0.661- 5 1.48 10 0.224 0.204 0.464- 5 1.49 11 0.660 0.284 0.321- 6 1.48 12 0.709 0.294 0.560- 6 1.48 13 0.145 0.546 0.694- 7 1.49 14 0.377 0.581 0.755- 7 1.49 15 0.391 0.815 0.524- 18 0.76 16 0.469 0.658 0.306- 8 1.48 17 0.581 0.706 0.513- 8 1.50 18 0.324 0.783 0.505- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.476076250 0.224100880 0.486438350 0.570045690 0.474965800 0.456054410 0.305582990 0.353971050 0.654873230 0.329330430 0.576651710 0.507338940 0.331889280 0.218971090 0.565511910 0.607248520 0.317079480 0.455421920 0.286342430 0.516957830 0.656110330 0.484421310 0.612594100 0.445983480 0.337868600 0.105877750 0.661041530 0.223662380 0.204105630 0.464319260 0.659706900 0.283664620 0.320999810 0.709199970 0.294293750 0.560359510 0.145328500 0.545902280 0.693970750 0.377301890 0.581190300 0.754976380 0.391321520 0.814551370 0.524160990 0.469233860 0.658392500 0.305893150 0.581367000 0.705836510 0.512576200 0.324158410 0.783411200 0.505027900 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) 0.47607625 0.22410088 0.48643835 0.57004569 0.47496580 0.45605441 0.30558299 0.35397105 0.65487323 0.32933043 0.57665171 0.50733894 0.33188928 0.21897109 0.56551191 0.60724852 0.31707948 0.45542192 0.28634243 0.51695783 0.65611033 0.48442131 0.61259410 0.44598348 0.33786860 0.10587775 0.66104153 0.22366238 0.20410563 0.46431926 0.65970690 0.28366462 0.32099981 0.70919997 0.29429375 0.56035951 0.14532850 0.54590228 0.69397075 0.37730189 0.58119030 0.75497638 0.39132152 0.81455137 0.52416099 0.46923386 0.65839250 0.30589315 0.58136700 0.70583651 0.51257620 0.32415841 0.78341120 0.50502790 position of ions in cartesian coordinates (Angst): 4.76076250 2.24100880 4.86438350 5.70045690 4.74965800 4.56054410 3.05582990 3.53971050 6.54873230 3.29330430 5.76651710 5.07338940 3.31889280 2.18971090 5.65511910 6.07248520 3.17079480 4.55421920 2.86342430 5.16957830 6.56110330 4.84421310 6.12594100 4.45983480 3.37868600 1.05877750 6.61041530 2.23662380 2.04105630 4.64319260 6.59706900 2.83664620 3.20999810 7.09199970 2.94293750 5.60359510 1.45328500 5.45902280 6.93970750 3.77301890 5.81190300 7.54976380 3.91321520 8.14551370 5.24160990 4.69233860 6.58392500 3.05893150 5.81367000 7.05836510 5.12576200 3.24158410 7.83411200 5.05027900 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1342 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) : 0.3716359E+03 (-0.1435225E+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 = 1148.54547361 -Hartree energ DENC = -2938.79810308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47762363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01282524 eigenvalues EBANDS = -271.30107550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.63591142 eV energy without entropy = 371.64873666 energy(sigma->0) = 371.64018650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3671749E+03 (-0.3551589E+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 = 1148.54547361 -Hartree energ DENC = -2938.79810308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47762363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00493737 eigenvalues EBANDS = -638.49371058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.46103894 eV energy without entropy = 4.45610157 energy(sigma->0) = 4.45939315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1004579E+03 (-0.1001144E+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 = 1148.54547361 -Hartree energ DENC = -2938.79810308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47762363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01583922 eigenvalues EBANDS = -738.96248806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.99683669 eV energy without entropy = -96.01267591 energy(sigma->0) = -96.00211643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4530667E+01 (-0.4518874E+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 = 1148.54547361 -Hartree energ DENC = -2938.79810308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47762363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02328206 eigenvalues EBANDS = -743.50059772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.52750350 eV energy without entropy = -100.55078556 energy(sigma->0) = -100.53526419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8962354E-01 (-0.8957995E-01) number of electron 49.9999809 magnetization augmentation part 2.6944533 magnetization Broyden mixing: rms(total) = 0.22658E+01 rms(broyden)= 0.22649E+01 rms(prec ) = 0.27658E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -2938.79810308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.47762363 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02291281 eigenvalues EBANDS = -743.58985200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.61712704 eV energy without entropy = -100.64003985 energy(sigma->0) = -100.62476464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8574334E+01 (-0.3057372E+01) number of electron 49.9999835 magnetization augmentation part 2.1288447 magnetization Broyden mixing: rms(total) = 0.11853E+01 rms(broyden)= 0.11849E+01 rms(prec ) = 0.13168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 1.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3040.36801808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.21136402 PAW double counting = 3153.32989416 -3091.70843394 entropy T*S EENTRO = 0.01899456 eigenvalues EBANDS = -638.70721897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.04279345 eV energy without entropy = -92.06178801 energy(sigma->0) = -92.04912497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8411801E+00 (-0.1730305E+00) number of electron 49.9999837 magnetization augmentation part 2.0397337 magnetization Broyden mixing: rms(total) = 0.48084E+00 rms(broyden)= 0.48077E+00 rms(prec ) = 0.58561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 1.1204 1.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3067.36565811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35810623 PAW double counting = 4868.04645886 -4806.55232905 entropy T*S EENTRO = 0.01606979 eigenvalues EBANDS = -612.88488586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20161334 eV energy without entropy = -91.21768312 energy(sigma->0) = -91.20696993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3785531E+00 (-0.5524435E-01) number of electron 49.9999837 magnetization augmentation part 2.0613903 magnetization Broyden mixing: rms(total) = 0.16481E+00 rms(broyden)= 0.16479E+00 rms(prec ) = 0.22555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.1874 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3083.03098228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.61464000 PAW double counting = 5620.21773788 -5558.72849787 entropy T*S EENTRO = 0.01398714 eigenvalues EBANDS = -598.09056990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82306022 eV energy without entropy = -90.83704736 energy(sigma->0) = -90.82772260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8788408E-01 (-0.1269759E-01) number of electron 49.9999837 magnetization augmentation part 2.0626268 magnetization Broyden mixing: rms(total) = 0.42186E-01 rms(broyden)= 0.42163E-01 rms(prec ) = 0.86835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 2.3860 1.0928 1.0928 1.5631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3099.29288509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61960149 PAW double counting = 5920.84285315 -5859.41040682 entropy T*S EENTRO = 0.01346092 eigenvalues EBANDS = -582.68842460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73517614 eV energy without entropy = -90.74863706 energy(sigma->0) = -90.73966311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1005276E-01 (-0.3671822E-02) number of electron 49.9999838 magnetization augmentation part 2.0539235 magnetization Broyden mixing: rms(total) = 0.28458E-01 rms(broyden)= 0.28448E-01 rms(prec ) = 0.54114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6557 2.5129 2.5129 0.9515 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3108.42029588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97537269 PAW double counting = 5938.27156297 -5876.85055742 entropy T*S EENTRO = 0.01351872 eigenvalues EBANDS = -573.89534925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72512338 eV energy without entropy = -90.73864210 energy(sigma->0) = -90.72962962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4097498E-02 (-0.9399278E-03) number of electron 49.9999837 magnetization augmentation part 2.0595176 magnetization Broyden mixing: rms(total) = 0.14325E-01 rms(broyden)= 0.14317E-01 rms(prec ) = 0.30159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6097 2.7086 1.9437 1.7153 0.9677 1.1614 1.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3111.11852083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94061968 PAW double counting = 5858.22050566 -5796.75740695 entropy T*S EENTRO = 0.01353460 eigenvalues EBANDS = -571.20857785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72922088 eV energy without entropy = -90.74275548 energy(sigma->0) = -90.73373241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2839003E-02 (-0.2206633E-03) number of electron 49.9999838 magnetization augmentation part 2.0580659 magnetization Broyden mixing: rms(total) = 0.82276E-02 rms(broyden)= 0.82264E-02 rms(prec ) = 0.18944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7598 3.5309 2.4999 2.0686 1.1302 1.1302 0.9794 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3113.80230647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03643819 PAW double counting = 5880.80058423 -5819.33833094 entropy T*S EENTRO = 0.01342159 eigenvalues EBANDS = -568.62249128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73205988 eV energy without entropy = -90.74548147 energy(sigma->0) = -90.73653374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3920317E-02 (-0.1452679E-03) number of electron 49.9999837 magnetization augmentation part 2.0584895 magnetization Broyden mixing: rms(total) = 0.61711E-02 rms(broyden)= 0.61697E-02 rms(prec ) = 0.10879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 3.6002 2.3661 2.3661 0.9387 1.1384 1.1384 1.2017 1.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3115.48066089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03774222 PAW double counting = 5869.55586417 -5808.08472830 entropy T*S EENTRO = 0.01339788 eigenvalues EBANDS = -566.95822009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73598020 eV energy without entropy = -90.74937808 energy(sigma->0) = -90.74044616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3588721E-02 (-0.1164918E-03) number of electron 49.9999838 magnetization augmentation part 2.0574289 magnetization Broyden mixing: rms(total) = 0.43456E-02 rms(broyden)= 0.43420E-02 rms(prec ) = 0.71566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8679 5.2873 2.6650 2.2519 1.4709 1.1146 1.1146 0.8945 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.24431945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05183621 PAW double counting = 5877.71624693 -5816.24959230 entropy T*S EENTRO = 0.01352659 eigenvalues EBANDS = -566.20789170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73956892 eV energy without entropy = -90.75309550 energy(sigma->0) = -90.74407778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1562693E-02 (-0.2723523E-04) number of electron 49.9999838 magnetization augmentation part 2.0570385 magnetization Broyden mixing: rms(total) = 0.40762E-02 rms(broyden)= 0.40756E-02 rms(prec ) = 0.57986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8839 5.8511 2.7412 2.3190 1.8066 1.1120 1.1120 0.9481 0.9481 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.48040317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05194119 PAW double counting = 5879.33430828 -5817.86825596 entropy T*S EENTRO = 0.01350403 eigenvalues EBANDS = -565.97285079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74113161 eV energy without entropy = -90.75463564 energy(sigma->0) = -90.74563295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.1354913E-02 (-0.3989618E-04) number of electron 49.9999838 magnetization augmentation part 2.0574185 magnetization Broyden mixing: rms(total) = 0.18310E-02 rms(broyden)= 0.18283E-02 rms(prec ) = 0.28341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0003 6.8245 3.2043 2.6010 1.9686 1.1531 1.1531 1.2183 0.9682 0.8953 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.47214861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04661095 PAW double counting = 5878.15107254 -5816.68424607 entropy T*S EENTRO = 0.01345356 eigenvalues EBANDS = -565.97785370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74248652 eV energy without entropy = -90.75594008 energy(sigma->0) = -90.74697104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.7515203E-03 (-0.1132860E-04) number of electron 49.9999838 magnetization augmentation part 2.0578404 magnetization Broyden mixing: rms(total) = 0.14267E-02 rms(broyden)= 0.14260E-02 rms(prec ) = 0.18782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0037 7.1084 3.4813 2.5165 2.1940 1.5188 1.1412 1.1412 0.9231 1.0355 1.0355 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.38708131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04068997 PAW double counting = 5876.91189660 -5815.44431502 entropy T*S EENTRO = 0.01346975 eigenvalues EBANDS = -566.05852285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74323804 eV energy without entropy = -90.75670779 energy(sigma->0) = -90.74772796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2595219E-03 (-0.2722348E-05) number of electron 49.9999838 magnetization augmentation part 2.0578519 magnetization Broyden mixing: rms(total) = 0.83129E-03 rms(broyden)= 0.83116E-03 rms(prec ) = 0.10831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0741 7.4910 4.1940 2.6003 2.5338 1.8060 1.0170 1.0170 1.1531 1.1531 1.0536 1.0536 0.9458 0.9458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.34662541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03840014 PAW double counting = 5875.99552159 -5814.52758931 entropy T*S EENTRO = 0.01347403 eigenvalues EBANDS = -566.09730340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74349757 eV energy without entropy = -90.75697159 energy(sigma->0) = -90.74798891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1242429E-03 (-0.1856559E-05) number of electron 49.9999838 magnetization augmentation part 2.0576968 magnetization Broyden mixing: rms(total) = 0.26471E-03 rms(broyden)= 0.26430E-03 rms(prec ) = 0.37713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0051 7.5767 4.2339 2.5923 2.4705 1.8508 1.0229 1.0229 1.1367 1.1367 1.0888 1.0888 1.0115 0.9681 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.34210382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03881395 PAW double counting = 5876.55512439 -5815.08737927 entropy T*S EENTRO = 0.01348146 eigenvalues EBANDS = -566.10218332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74362181 eV energy without entropy = -90.75710327 energy(sigma->0) = -90.74811563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2188210E-04 (-0.4000340E-06) number of electron 49.9999838 magnetization augmentation part 2.0576613 magnetization Broyden mixing: rms(total) = 0.17664E-03 rms(broyden)= 0.17650E-03 rms(prec ) = 0.25509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0810 7.8595 4.7423 2.6890 2.6890 2.2426 1.7865 1.0210 1.0210 1.1531 1.1531 1.0613 1.0613 0.9130 0.9113 0.9113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.35188952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03942360 PAW double counting = 5876.84828445 -5815.38065723 entropy T*S EENTRO = 0.01348033 eigenvalues EBANDS = -566.09291013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74364369 eV energy without entropy = -90.75712402 energy(sigma->0) = -90.74813713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.2596983E-04 (-0.4101783E-06) number of electron 49.9999838 magnetization augmentation part 2.0576348 magnetization Broyden mixing: rms(total) = 0.20620E-03 rms(broyden)= 0.20615E-03 rms(prec ) = 0.25860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0394 7.9509 4.8486 2.9365 2.6411 2.1611 1.8344 1.1407 1.1407 1.0218 1.0218 0.9177 0.9177 1.0751 1.0751 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.35876008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03982592 PAW double counting = 5876.87308243 -5815.40557275 entropy T*S EENTRO = 0.01347889 eigenvalues EBANDS = -566.08634888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74366966 eV energy without entropy = -90.75714855 energy(sigma->0) = -90.74816262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2050258E-05 (-0.6161224E-07) number of electron 49.9999838 magnetization augmentation part 2.0576348 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1148.54547361 -Hartree energ DENC = -3116.35877230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03977457 PAW double counting = 5876.85782742 -5815.39028490 entropy T*S EENTRO = 0.01347867 eigenvalues EBANDS = -566.08631998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74367171 eV energy without entropy = -90.75715038 energy(sigma->0) = -90.74816460 -------------------------------------------------------------------------------------------------------- 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 -79.6650 2 -79.7015 3 -79.7189 4 -79.6009 5 -93.1117 6 -93.0195 7 -93.1788 8 -93.2786 9 -39.6239 10 -39.6555 11 -39.5835 12 -39.5807 13 -39.8208 14 -39.6745 15 -40.6412 16 -39.7897 17 -39.6516 18 -40.7614 E-fermi : -5.6572 XC(G=0): -2.5610 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3221 2.00000 2 -23.8186 2.00000 3 -23.7078 2.00000 4 -23.1849 2.00000 5 -14.2644 2.00000 6 -13.2437 2.00000 7 -12.8310 2.00000 8 -11.0912 2.00000 9 -10.6927 2.00000 10 -9.7370 2.00000 11 -9.5885 2.00000 12 -9.2975 2.00000 13 -9.1966 2.00000 14 -8.8904 2.00000 15 -8.6527 2.00000 16 -8.4066 2.00000 17 -8.1906 2.00000 18 -7.5673 2.00000 19 -7.4503 2.00000 20 -7.1810 2.00000 21 -7.0335 2.00000 22 -6.5091 2.00000 23 -6.2309 2.00038 24 -6.1218 2.00492 25 -5.8173 1.98051 26 0.1556 0.00000 27 0.2434 0.00000 28 0.4348 0.00000 29 0.6304 0.00000 30 0.8771 0.00000 31 1.3268 0.00000 32 1.3957 0.00000 33 1.4701 0.00000 34 1.6044 0.00000 35 1.6247 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3224 2.00000 2 -23.8191 2.00000 3 -23.7083 2.00000 4 -23.1854 2.00000 5 -14.2646 2.00000 6 -13.2440 2.00000 7 -12.8314 2.00000 8 -11.0918 2.00000 9 -10.6926 2.00000 10 -9.7354 2.00000 11 -9.5894 2.00000 12 -9.3005 2.00000 13 -9.1974 2.00000 14 -8.8907 2.00000 15 -8.6523 2.00000 16 -8.4071 2.00000 17 -8.1907 2.00000 18 -7.5683 2.00000 19 -7.4515 2.00000 20 -7.1820 2.00000 21 -7.0343 2.00000 22 -6.5105 2.00000 23 -6.2311 2.00038 24 -6.1213 2.00497 25 -5.8214 1.99059 26 0.2081 0.00000 27 0.3523 0.00000 28 0.4237 0.00000 29 0.7200 0.00000 30 0.8128 0.00000 31 1.0926 0.00000 32 1.3981 0.00000 33 1.4997 0.00000 34 1.5778 0.00000 35 1.6888 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-205.18197 -0.06841 0.03330 -0.46171 Local -1912.79371 -3610.57994 -467.65386 148.38344 143.36283 1017.99004 n-local 15.23214 14.21371 15.24058 0.63938 -0.90707 0.08979 augment 7.30966 7.02689 8.04900 -0.05693 0.08992 0.55797 Kinetic 742.37414 735.28393 766.13791 -1.46565 1.11836 16.70471 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.9418884 1.4458269 -2.8575198 -1.7740980 0.3476265 0.8170513 in kB -7.9177816 2.3164711 -4.5782534 -2.8424195 0.5569593 1.3090611 external PRESSURE = -3.3931880 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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3.29330 5.76652 5.07339 0.823549 -0.066196 -0.140640 3.31889 2.18971 5.65512 0.075784 -0.119954 0.010023 6.07249 3.17079 4.55422 0.208283 -0.220988 -0.118548 2.86342 5.16958 6.56110 0.205790 -0.021743 -0.092580 4.84421 6.12594 4.45983 -0.417886 -0.132358 0.185930 3.37869 1.05878 6.61042 -0.067051 -0.094588 0.010698 2.23662 2.04106 4.64319 0.012240 -0.015909 0.011107 6.59707 2.83665 3.21000 0.001838 -0.137572 -0.098696 7.09200 2.94294 5.60360 0.085952 -0.045762 0.109006 1.45328 5.45902 6.93971 -0.004582 0.065888 -0.285663 3.77302 5.81190 7.54976 0.057835 -0.143017 0.123233 3.91322 8.14551 5.24161 -0.405740 0.438814 -0.084108 4.69234 6.58392 3.05893 -0.255300 -0.061649 -0.054948 5.81367 7.05837 5.12576 -0.576308 0.096446 0.277701 3.24158 7.83411 5.05028 0.327785 0.610461 0.080525 ----------------------------------------------------------------------------------- total drift: 0.011709 -0.017119 0.005743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7436717106 eV energy without entropy= -90.7571503831 energy(sigma->0) = -90.74816460 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.217 2 1.233 2.999 0.004 4.237 3 1.235 2.978 0.005 4.218 4 1.244 2.938 0.006 4.187 5 0.673 0.957 0.308 1.937 6 0.673 0.970 0.321 1.964 7 0.673 0.957 0.300 1.929 8 0.672 0.936 0.291 1.899 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.080 User time (sec): 158.200 System time (sec): 0.880 Elapsed time (sec): 159.190 Maximum memory used (kb): 889500. Average memory used (kb): N/A Minor page faults: 170600 Major page faults: 0 Voluntary context switches: 3319