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 01:00:10 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 0.468 0.238 0.479- 5 1.64 6 1.64 2 0.540 0.476 0.375- 6 1.64 8 1.65 3 0.331 0.374 0.665- 5 1.64 7 1.65 4 0.279 0.634 0.600- 18 0.97 7 1.65 5 0.329 0.243 0.567- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.532 0.640 0.378- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.325 0.121 0.651- 5 1.49 10 0.213 0.249 0.473- 5 1.49 11 0.664 0.261 0.322- 6 1.48 12 0.684 0.355 0.549- 6 1.49 13 0.119 0.496 0.738- 7 1.49 14 0.338 0.559 0.838- 7 1.49 15 0.392 0.684 0.354- 8 1.49 16 0.620 0.696 0.271- 8 1.49 17 0.578 0.691 0.511- 8 1.50 18 0.340 0.708 0.614- 4 0.97 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) 0.467758940 0.237717050 0.478507710 0.540254800 0.475744040 0.374512140 0.331110280 0.374411340 0.665251580 0.278903580 0.633560010 0.599699140 0.329334690 0.243104420 0.566751610 0.593996680 0.332123800 0.431988720 0.264595810 0.516328180 0.715400480 0.532150440 0.640154690 0.377777820 0.325099470 0.120552050 0.651218440 0.213469230 0.248831480 0.473097660 0.664092300 0.260896120 0.322391250 0.683732400 0.354647650 0.548767840 0.118765780 0.496010540 0.737551300 0.337604770 0.558533700 0.838172930 0.391674800 0.684385650 0.354064260 0.619865630 0.696445500 0.271272800 0.577784050 0.691187440 0.510944450 0.339892450 0.707884330 0.613687880 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) 0.46775894 0.23771705 0.47850771 0.54025480 0.47574404 0.37451214 0.33111028 0.37441134 0.66525158 0.27890358 0.63356001 0.59969914 0.32933469 0.24310442 0.56675161 0.59399668 0.33212380 0.43198872 0.26459581 0.51632818 0.71540048 0.53215044 0.64015469 0.37777782 0.32509947 0.12055205 0.65121844 0.21346923 0.24883148 0.47309766 0.66409230 0.26089612 0.32239125 0.68373240 0.35464765 0.54876784 0.11876578 0.49601054 0.73755130 0.33760477 0.55853370 0.83817293 0.39167480 0.68438565 0.35406426 0.61986563 0.69644550 0.27127280 0.57778405 0.69118744 0.51094445 0.33989245 0.70788433 0.61368788 position of ions in cartesian coordinates (Angst): 4.67758940 2.37717050 4.78507710 5.40254800 4.75744040 3.74512140 3.31110280 3.74411340 6.65251580 2.78903580 6.33560010 5.99699140 3.29334690 2.43104420 5.66751610 5.93996680 3.32123800 4.31988720 2.64595810 5.16328180 7.15400480 5.32150440 6.40154690 3.77777820 3.25099470 1.20552050 6.51218440 2.13469230 2.48831480 4.73097660 6.64092300 2.60896120 3.22391250 6.83732400 3.54647650 5.48767840 1.18765780 4.96010540 7.37551300 3.37604770 5.58533700 8.38172930 3.91674800 6.84385650 3.54064260 6.19865630 6.96445500 2.71272800 5.77784050 6.91187440 5.10944450 3.39892450 7.07884330 6.13687880 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3678226E+03 (-0.1429445E+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 = 903.85966923 -Hartree energ DENC = -2698.36819678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89556954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00257372 eigenvalues EBANDS = -270.28668628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.82259998 eV energy without entropy = 367.82517370 energy(sigma->0) = 367.82345789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3631510E+03 (-0.3484402E+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 = 903.85966923 -Hartree energ DENC = -2698.36819678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89556954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00442363 eigenvalues EBANDS = -633.44467780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.67160581 eV energy without entropy = 4.66718218 energy(sigma->0) = 4.67013127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001542E+03 (-0.9982093E+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 = 903.85966923 -Hartree energ DENC = -2698.36819678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89556954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01863040 eigenvalues EBANDS = -733.61313204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48264165 eV energy without entropy = -95.50127206 energy(sigma->0) = -95.48885179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4682821E+01 (-0.4672031E+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 = 903.85966923 -Hartree energ DENC = -2698.36819678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89556954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02606271 eigenvalues EBANDS = -738.30338498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16546229 eV energy without entropy = -100.19152500 energy(sigma->0) = -100.17414986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9285421E-01 (-0.9281083E-01) number of electron 50.0000003 magnetization augmentation part 2.6715936 magnetization Broyden mixing: rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01 rms(prec ) = 0.27310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2698.36819678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89556954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02557568 eigenvalues EBANDS = -738.39575216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25831650 eV energy without entropy = -100.28389218 energy(sigma->0) = -100.26684173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8597704E+01 (-0.3087550E+01) number of electron 50.0000004 magnetization augmentation part 2.1107681 magnetization Broyden mixing: rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2801.28989105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63391048 PAW double counting = 3103.79311001 -3042.20512791 entropy T*S EENTRO = 0.02059871 eigenvalues EBANDS = -632.10803326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66061259 eV energy without entropy = -91.68121130 energy(sigma->0) = -91.66747883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8207681E+00 (-0.1823773E+00) number of electron 50.0000004 magnetization augmentation part 2.0229349 magnetization Broyden mixing: rms(total) = 0.48313E+00 rms(broyden)= 0.48307E+00 rms(prec ) = 0.59053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 1.1400 1.3806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2827.61108480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72224174 PAW double counting = 4730.40350469 -4668.93119620 entropy T*S EENTRO = 0.01906376 eigenvalues EBANDS = -606.93719414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83984453 eV energy without entropy = -90.85890829 energy(sigma->0) = -90.84619911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3855600E+00 (-0.5576459E-01) number of electron 50.0000003 magnetization augmentation part 2.0460274 magnetization Broyden mixing: rms(total) = 0.16887E+00 rms(broyden)= 0.16885E+00 rms(prec ) = 0.23106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2036 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2842.67467425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95458526 PAW double counting = 5437.69059988 -5376.22048145 entropy T*S EENTRO = 0.01804149 eigenvalues EBANDS = -592.71717585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45428449 eV energy without entropy = -90.47232598 energy(sigma->0) = -90.46029832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8965296E-01 (-0.1389671E-01) number of electron 50.0000003 magnetization augmentation part 2.0494976 magnetization Broyden mixing: rms(total) = 0.43347E-01 rms(broyden)= 0.43324E-01 rms(prec ) = 0.87112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5102 2.3658 1.1085 1.1085 1.4579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2858.94326975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99279554 PAW double counting = 5745.96752845 -5684.55381085 entropy T*S EENTRO = 0.01776105 eigenvalues EBANDS = -577.34045638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36463153 eV energy without entropy = -90.38239257 energy(sigma->0) = -90.37055188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6385322E-02 (-0.4690421E-02) number of electron 50.0000003 magnetization augmentation part 2.0386070 magnetization Broyden mixing: rms(total) = 0.32109E-01 rms(broyden)= 0.32095E-01 rms(prec ) = 0.55101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5409 2.2801 2.2801 0.9100 1.1171 1.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2867.82001612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36141350 PAW double counting = 5779.86564508 -5718.46593340 entropy T*S EENTRO = 0.01717227 eigenvalues EBANDS = -568.81134795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35824620 eV energy without entropy = -90.37541847 energy(sigma->0) = -90.36397029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3661247E-02 (-0.7216467E-03) number of electron 50.0000003 magnetization augmentation part 2.0407090 magnetization Broyden mixing: rms(total) = 0.14825E-01 rms(broyden)= 0.14823E-01 rms(prec ) = 0.33575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 2.6981 1.9419 1.0516 1.1448 1.2304 1.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2869.04206268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32010450 PAW double counting = 5728.12993339 -5666.69760650 entropy T*S EENTRO = 0.01707821 eigenvalues EBANDS = -567.58417480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36190745 eV energy without entropy = -90.37898566 energy(sigma->0) = -90.36760019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3325283E-02 (-0.7020342E-03) number of electron 50.0000003 magnetization augmentation part 2.0448595 magnetization Broyden mixing: rms(total) = 0.12805E-01 rms(broyden)= 0.12795E-01 rms(prec ) = 0.23341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.6891 2.5975 0.9533 1.1395 1.1395 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2871.52406543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39160079 PAW double counting = 5726.05086356 -5664.60524269 entropy T*S EENTRO = 0.01714235 eigenvalues EBANDS = -565.19035175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36523273 eV energy without entropy = -90.38237508 energy(sigma->0) = -90.37094685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2837045E-02 (-0.1387371E-03) number of electron 50.0000003 magnetization augmentation part 2.0441375 magnetization Broyden mixing: rms(total) = 0.79966E-02 rms(broyden)= 0.79955E-02 rms(prec ) = 0.15176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6728 3.4421 2.5191 2.1341 0.9324 1.0905 1.0905 1.0867 1.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2872.33724985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37076421 PAW double counting = 5704.95421661 -5643.50418151 entropy T*S EENTRO = 0.01695283 eigenvalues EBANDS = -564.36339250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36806978 eV energy without entropy = -90.38502261 energy(sigma->0) = -90.37372072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3049296E-02 (-0.1343546E-03) number of electron 50.0000003 magnetization augmentation part 2.0427084 magnetization Broyden mixing: rms(total) = 0.55539E-02 rms(broyden)= 0.55509E-02 rms(prec ) = 0.90695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7198 4.3742 2.4337 2.4337 1.0111 1.0111 1.1407 1.1407 1.0489 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2873.86192775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41024826 PAW double counting = 5717.72059979 -5656.27151842 entropy T*S EENTRO = 0.01681120 eigenvalues EBANDS = -562.88015259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37111908 eV energy without entropy = -90.38793028 energy(sigma->0) = -90.37672281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2366974E-02 (-0.4152252E-04) number of electron 50.0000003 magnetization augmentation part 2.0417099 magnetization Broyden mixing: rms(total) = 0.41521E-02 rms(broyden)= 0.41507E-02 rms(prec ) = 0.62221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7749 5.1915 2.6752 2.2836 1.4471 1.0692 1.0692 1.0849 1.0849 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.38297014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42321507 PAW double counting = 5722.50211540 -5661.05618310 entropy T*S EENTRO = 0.01682430 eigenvalues EBANDS = -562.37130800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37348605 eV energy without entropy = -90.39031035 energy(sigma->0) = -90.37909415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1313379E-02 (-0.5474472E-04) number of electron 50.0000003 magnetization augmentation part 2.0433482 magnetization Broyden mixing: rms(total) = 0.30218E-02 rms(broyden)= 0.30184E-02 rms(prec ) = 0.43534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8719 5.8185 2.9262 2.6669 1.7856 1.0368 1.0368 1.1547 1.1547 1.1972 0.9336 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.29865540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40828172 PAW double counting = 5716.57216905 -5655.12225030 entropy T*S EENTRO = 0.01684541 eigenvalues EBANDS = -562.44601034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37479943 eV energy without entropy = -90.39164484 energy(sigma->0) = -90.38041457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 823 total energy-change (2. order) :-0.9053937E-03 (-0.1692258E-04) number of electron 50.0000003 magnetization augmentation part 2.0434076 magnetization Broyden mixing: rms(total) = 0.17761E-02 rms(broyden)= 0.17755E-02 rms(prec ) = 0.23241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8429 6.3815 3.0301 2.5043 2.0461 1.0212 1.0212 1.1307 1.1307 1.0613 0.9632 0.9632 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.37572143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40844905 PAW double counting = 5718.90748791 -5657.45786462 entropy T*S EENTRO = 0.01679795 eigenvalues EBANDS = -562.36967411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37570482 eV energy without entropy = -90.39250278 energy(sigma->0) = -90.38130414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1351532E-03 (-0.3096715E-05) number of electron 50.0000003 magnetization augmentation part 2.0432795 magnetization Broyden mixing: rms(total) = 0.10801E-02 rms(broyden)= 0.10798E-02 rms(prec ) = 0.14833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9224 6.6894 3.4018 2.4893 2.4893 1.6085 1.0236 1.0236 1.1592 1.1592 1.0804 1.0804 0.8930 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.34704387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40666213 PAW double counting = 5718.61076167 -5657.16107969 entropy T*S EENTRO = 0.01679909 eigenvalues EBANDS = -562.39675973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37583998 eV energy without entropy = -90.39263907 energy(sigma->0) = -90.38143967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2390307E-03 (-0.4538722E-05) number of electron 50.0000003 magnetization augmentation part 2.0429496 magnetization Broyden mixing: rms(total) = 0.45523E-03 rms(broyden)= 0.45442E-03 rms(prec ) = 0.64037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9221 7.3077 3.9966 2.6181 2.3205 1.6352 1.0035 1.0035 1.1021 1.1021 1.0727 1.0727 0.9436 0.8658 0.8658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.34451811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40674392 PAW double counting = 5719.93183257 -5658.48231102 entropy T*S EENTRO = 0.01678665 eigenvalues EBANDS = -562.39943344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37607901 eV energy without entropy = -90.39286565 energy(sigma->0) = -90.38167456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2851901E-04 (-0.2597926E-06) number of electron 50.0000003 magnetization augmentation part 2.0429197 magnetization Broyden mixing: rms(total) = 0.44732E-03 rms(broyden)= 0.44725E-03 rms(prec ) = 0.58965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9303 7.4620 4.0829 2.6654 2.0806 2.0806 1.1125 1.1125 1.1119 1.1119 1.1692 1.1692 0.9801 0.9801 0.8841 0.9510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.34216988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40671399 PAW double counting = 5719.93226935 -5658.48289117 entropy T*S EENTRO = 0.01678798 eigenvalues EBANDS = -562.40163822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37610753 eV energy without entropy = -90.39289550 energy(sigma->0) = -90.38170352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4556195E-04 (-0.6699627E-06) number of electron 50.0000003 magnetization augmentation part 2.0429038 magnetization Broyden mixing: rms(total) = 0.35027E-03 rms(broyden)= 0.35009E-03 rms(prec ) = 0.45114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9730 7.7366 4.5849 2.6724 2.6724 2.0151 1.6204 1.0484 1.0484 1.1202 1.1202 1.1272 1.1272 0.8936 0.8936 0.9433 0.9433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.34273789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40708174 PAW double counting = 5719.55366929 -5658.10449084 entropy T*S EENTRO = 0.01679277 eigenvalues EBANDS = -562.40128860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37615309 eV energy without entropy = -90.39294586 energy(sigma->0) = -90.38175068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1892047E-04 (-0.3647366E-06) number of electron 50.0000003 magnetization augmentation part 2.0429659 magnetization Broyden mixing: rms(total) = 0.25493E-03 rms(broyden)= 0.25487E-03 rms(prec ) = 0.32067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9450 7.7991 4.6877 2.7611 2.7611 2.2308 1.7607 1.0544 1.0544 1.0603 1.0603 1.0950 1.0950 0.9910 0.9910 0.8911 0.8911 0.8815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.32353445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40606131 PAW double counting = 5719.00992167 -5657.56056252 entropy T*S EENTRO = 0.01679238 eigenvalues EBANDS = -562.41967082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37617201 eV energy without entropy = -90.39296439 energy(sigma->0) = -90.38176947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3216460E-05 (-0.2014913E-06) number of electron 50.0000003 magnetization augmentation part 2.0429659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.85966923 -Hartree energ DENC = -2874.32241367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40599210 PAW double counting = 5718.94078227 -5657.49138672 entropy T*S EENTRO = 0.01679106 eigenvalues EBANDS = -562.42076069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37617522 eV energy without entropy = -90.39296629 energy(sigma->0) = -90.38177225 -------------------------------------------------------------------------------------------------------- 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 -79.6376 2 -79.6502 3 -79.6937 4 -79.6543 5 -93.1231 6 -93.0607 7 -93.0310 8 -92.7197 9 -39.6685 10 -39.6504 11 -39.6098 12 -39.5999 13 -39.6026 14 -39.6738 15 -39.5873 16 -39.6368 17 -39.7417 18 -43.9938 E-fermi : -5.7512 XC(G=0): -2.6487 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2256 2.00000 2 -23.9974 2.00000 3 -23.6545 2.00000 4 -23.3261 2.00000 5 -14.0505 2.00000 6 -13.4223 2.00000 7 -12.5801 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0.125E+02 0.238E+02 0.324E+02 -.105E-02 0.101E-02 0.103E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67759 2.37717 4.78508 0.010461 0.010191 -0.006892 5.40255 4.75744 3.74512 0.005532 0.016136 -0.020424 3.31110 3.74411 6.65252 -0.074698 0.053163 0.034264 2.78904 6.33560 5.99699 -0.027724 0.089084 0.015863 3.29335 2.43104 5.66752 0.020952 -0.035072 -0.014129 5.93997 3.32124 4.31989 0.003787 0.011666 -0.017737 2.64596 5.16328 7.15400 -0.006600 0.019763 0.022060 5.32150 6.40155 3.77778 -0.082137 0.038692 -0.051914 3.25099 1.20552 6.51218 -0.006511 0.021294 -0.012452 2.13469 2.48831 4.73098 -0.003425 0.022601 0.040369 6.64092 2.60896 3.22391 0.002476 -0.034741 -0.026695 6.83732 3.54648 5.48768 0.007789 0.041936 0.020878 1.18766 4.96011 7.37551 0.051595 -0.036041 0.009603 3.37605 5.58534 8.38173 -0.030126 -0.036919 0.034148 3.91675 6.84386 3.54064 0.084032 -0.035959 -0.042032 6.19866 6.96446 2.71273 0.060686 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2.949 0.010 4.203 5 0.671 0.957 0.307 1.935 6 0.671 0.959 0.309 1.939 7 0.673 0.960 0.300 1.932 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.542 User time (sec): 159.662 System time (sec): 0.880 Elapsed time (sec): 160.713 Maximum memory used (kb): 884928. Average memory used (kb): N/A Minor page faults: 150024 Major page faults: 0 Voluntary context switches: 4146