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 03:00:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.494- 5 1.64 6 1.64 2 0.565 0.453 0.400- 6 1.64 8 1.65 3 0.326 0.352 0.678- 7 1.64 5 1.65 4 0.372 0.581 0.541- 8 1.64 7 1.64 5 0.334 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.298 0.513 0.672- 14 1.49 13 1.49 3 1.64 4 1.64 8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.65 9 0.338 0.098 0.675- 5 1.48 10 0.218 0.212 0.491- 5 1.49 11 0.659 0.230 0.325- 6 1.48 12 0.703 0.306 0.556- 6 1.49 13 0.153 0.540 0.657- 7 1.49 14 0.353 0.572 0.797- 7 1.49 15 0.321 0.891 0.419- 18 0.74 16 0.474 0.677 0.332- 8 1.48 17 0.613 0.665 0.535- 8 1.49 18 0.298 0.854 0.479- 15 0.74 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) 0.471949420 0.215527730 0.494320960 0.564594290 0.452537070 0.400120360 0.325865060 0.351559810 0.677773710 0.372441040 0.580744810 0.541350750 0.334484320 0.215889510 0.583902840 0.604221060 0.299379060 0.444260800 0.298193780 0.513470410 0.671789060 0.508678870 0.598439280 0.451989060 0.337558840 0.098492320 0.674527710 0.217705450 0.211731790 0.491347910 0.659150370 0.229884840 0.325447820 0.702794390 0.306077780 0.555670340 0.152646220 0.540047070 0.656794370 0.353402400 0.571983000 0.796771210 0.321442850 0.890992830 0.418957250 0.473843880 0.677366880 0.331600740 0.612919830 0.664807380 0.535428840 0.298194070 0.853586370 0.479004150 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) 0.47194942 0.21552773 0.49432096 0.56459429 0.45253707 0.40012036 0.32586506 0.35155981 0.67777371 0.37244104 0.58074481 0.54135075 0.33448432 0.21588951 0.58390284 0.60422106 0.29937906 0.44426080 0.29819378 0.51347041 0.67178906 0.50867887 0.59843928 0.45198906 0.33755884 0.09849232 0.67452771 0.21770545 0.21173179 0.49134791 0.65915037 0.22988484 0.32544782 0.70279439 0.30607778 0.55567034 0.15264622 0.54004707 0.65679437 0.35340240 0.57198300 0.79677121 0.32144285 0.89099283 0.41895725 0.47384388 0.67736688 0.33160074 0.61291983 0.66480738 0.53542884 0.29819407 0.85358637 0.47900415 position of ions in cartesian coordinates (Angst): 4.71949420 2.15527730 4.94320960 5.64594290 4.52537070 4.00120360 3.25865060 3.51559810 6.77773710 3.72441040 5.80744810 5.41350750 3.34484320 2.15889510 5.83902840 6.04221060 2.99379060 4.44260800 2.98193780 5.13470410 6.71789060 5.08678870 5.98439280 4.51989060 3.37558840 0.98492320 6.74527710 2.17705450 2.11731790 4.91347910 6.59150370 2.29884840 3.25447820 7.02794390 3.06077780 5.55670340 1.52646220 5.40047070 6.56794370 3.53402400 5.71983000 7.96771210 3.21442850 8.90992830 4.18957250 4.73843880 6.77366880 3.31600740 6.12919830 6.64807380 5.35428840 2.98194070 8.53586370 4.79004150 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4059 (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) : 0.3745187E+03 (-0.1428270E+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 = 1073.50028443 -Hartree energ DENC = -2864.70373033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08070760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01989477 eigenvalues EBANDS = -267.10328634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.51868812 eV energy without entropy = 374.49879335 energy(sigma->0) = 374.51205653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721191E+03 (-0.3598873E+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 = 1073.50028443 -Hartree energ DENC = -2864.70373033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08070760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00383732 eigenvalues EBANDS = -639.20634463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.39957238 eV energy without entropy = 2.39573506 energy(sigma->0) = 2.39829327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9932880E+02 (-0.9899336E+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 = 1073.50028443 -Hartree energ DENC = -2864.70373033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08070760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01451690 eigenvalues EBANDS = -738.54582325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.92922667 eV energy without entropy = -96.94374357 energy(sigma->0) = -96.93406563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4339214E+01 (-0.4329897E+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 = 1073.50028443 -Hartree energ DENC = -2864.70373033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08070760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846897 eigenvalues EBANDS = -742.88898913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26844048 eV energy without entropy = -101.28690945 energy(sigma->0) = -101.27459680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8407566E-01 (-0.8403778E-01) number of electron 49.9999983 magnetization augmentation part 2.6997731 magnetization Broyden mixing: rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01 rms(prec ) = 0.27749E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -2864.70373033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08070760 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01811334 eigenvalues EBANDS = -742.97270916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35251614 eV energy without entropy = -101.37062948 energy(sigma->0) = -101.35855392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8671971E+01 (-0.3092802E+01) number of electron 49.9999985 magnetization augmentation part 2.1305935 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11912E+01 rms(prec ) = 0.13242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -2966.71044681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92249769 PAW double counting = 3157.05880302 -3095.45074873 entropy T*S EENTRO = 0.01721056 eigenvalues EBANDS = -637.65329644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68054508 eV energy without entropy = -92.69775565 energy(sigma->0) = -92.68628194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8735133E+00 (-0.1715413E+00) number of electron 49.9999986 magnetization augmentation part 2.0451481 magnetization Broyden mixing: rms(total) = 0.47995E+00 rms(broyden)= 0.47989E+00 rms(prec ) = 0.58399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1110 1.4438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -2993.07571638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10475364 PAW double counting = 4874.35871226 -4812.87516060 entropy T*S EENTRO = 0.01523159 eigenvalues EBANDS = -612.47028787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80703174 eV energy without entropy = -91.82226332 energy(sigma->0) = -91.81210893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3782054E+00 (-0.5461662E-01) number of electron 49.9999986 magnetization augmentation part 2.0637435 magnetization Broyden mixing: rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00 rms(prec ) = 0.22163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1944 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3008.80859363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41617761 PAW double counting = 5647.71867032 -5586.24766940 entropy T*S EENTRO = 0.01403574 eigenvalues EBANDS = -597.65688256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42882630 eV energy without entropy = -91.44286204 energy(sigma->0) = -91.43350488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8155929E-01 (-0.1312369E-01) number of electron 49.9999986 magnetization augmentation part 2.0661091 magnetization Broyden mixing: rms(total) = 0.42453E-01 rms(broyden)= 0.42432E-01 rms(prec ) = 0.85663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 2.4394 1.0971 1.0971 1.6980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3024.54121151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41710111 PAW double counting = 5948.49219282 -5887.07353028 entropy T*S EENTRO = 0.01398790 eigenvalues EBANDS = -582.79124268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34726701 eV energy without entropy = -91.36125491 energy(sigma->0) = -91.35192964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.8561997E-02 (-0.4587334E-02) number of electron 49.9999986 magnetization augmentation part 2.0553437 magnetization Broyden mixing: rms(total) = 0.30364E-01 rms(broyden)= 0.30352E-01 rms(prec ) = 0.53311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6454 2.4783 2.4783 0.9488 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3034.52569729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80798635 PAW double counting = 5961.08052830 -5899.67726029 entropy T*S EENTRO = 0.01430554 eigenvalues EBANDS = -573.17400324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33870501 eV energy without entropy = -91.35301055 energy(sigma->0) = -91.34347352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4331442E-02 (-0.1260145E-02) number of electron 49.9999986 magnetization augmentation part 2.0624854 magnetization Broyden mixing: rms(total) = 0.13705E-01 rms(broyden)= 0.13697E-01 rms(prec ) = 0.29600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6671 2.8197 1.9552 1.9552 0.9499 1.1612 1.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3035.68398441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71345900 PAW double counting = 5881.23105512 -5819.78097923 entropy T*S EENTRO = 0.01424666 eigenvalues EBANDS = -571.97226922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34303645 eV energy without entropy = -91.35728311 energy(sigma->0) = -91.34778534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3080924E-02 (-0.3044159E-03) number of electron 49.9999986 magnetization augmentation part 2.0631837 magnetization Broyden mixing: rms(total) = 0.11610E-01 rms(broyden)= 0.11609E-01 rms(prec ) = 0.19645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7808 3.6067 2.5598 2.0076 0.9837 1.0077 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3038.74185083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81180048 PAW double counting = 5896.81559449 -5835.36159243 entropy T*S EENTRO = 0.01420005 eigenvalues EBANDS = -569.01970475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34611738 eV energy without entropy = -91.36031743 energy(sigma->0) = -91.35085073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3778186E-02 (-0.1571412E-03) number of electron 49.9999986 magnetization augmentation part 2.0604999 magnetization Broyden mixing: rms(total) = 0.42245E-02 rms(broyden)= 0.42208E-02 rms(prec ) = 0.86550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8765 4.5625 2.5759 2.1496 1.4434 1.1593 1.1593 0.9595 1.0025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.35728629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82806276 PAW double counting = 5898.62692919 -5837.17458576 entropy T*S EENTRO = 0.01424865 eigenvalues EBANDS = -567.42269974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34989556 eV energy without entropy = -91.36414421 energy(sigma->0) = -91.35464511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3199240E-02 (-0.5332340E-04) number of electron 49.9999986 magnetization augmentation part 2.0600676 magnetization Broyden mixing: rms(total) = 0.36328E-02 rms(broyden)= 0.36312E-02 rms(prec ) = 0.57109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9265 5.4923 2.6693 2.3489 1.5390 0.9213 1.0955 1.0955 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.97510246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83558076 PAW double counting = 5904.99748841 -5843.54622048 entropy T*S EENTRO = 0.01428244 eigenvalues EBANDS = -566.81455910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35309480 eV energy without entropy = -91.36737725 energy(sigma->0) = -91.35785562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1703298E-02 (-0.1504916E-04) number of electron 49.9999986 magnetization augmentation part 2.0596882 magnetization Broyden mixing: rms(total) = 0.33789E-02 rms(broyden)= 0.33786E-02 rms(prec ) = 0.46777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0265 6.4100 2.8808 2.4095 2.0330 1.1980 1.1980 0.9523 0.9523 1.1158 1.1158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3041.17774541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83936856 PAW double counting = 5905.63647808 -5844.18681585 entropy T*S EENTRO = 0.01426041 eigenvalues EBANDS = -566.61577953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35479810 eV energy without entropy = -91.36905851 energy(sigma->0) = -91.35955157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1240899E-02 (-0.3535036E-04) number of electron 49.9999986 magnetization augmentation part 2.0610639 magnetization Broyden mixing: rms(total) = 0.21623E-02 rms(broyden)= 0.21601E-02 rms(prec ) = 0.28761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0197 6.8830 3.2251 2.5318 1.9794 1.1537 1.1537 1.1963 0.9531 0.9531 1.0938 1.0938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.98466923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82301370 PAW double counting = 5897.85651357 -5836.40365997 entropy T*S EENTRO = 0.01423654 eigenvalues EBANDS = -566.79690922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35603900 eV energy without entropy = -91.37027554 energy(sigma->0) = -91.36078451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2641733E-03 (-0.7474727E-05) number of electron 49.9999986 magnetization augmentation part 2.0608144 magnetization Broyden mixing: rms(total) = 0.11264E-02 rms(broyden)= 0.11257E-02 rms(prec ) = 0.15163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 7.0954 3.5775 2.6284 2.2585 1.7052 1.1523 1.1523 1.1043 1.1043 0.8930 0.8930 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3041.02885930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82579869 PAW double counting = 5900.30286207 -5838.85103550 entropy T*S EENTRO = 0.01426378 eigenvalues EBANDS = -566.75476853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35630317 eV energy without entropy = -91.37056695 energy(sigma->0) = -91.36105776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2586414E-03 (-0.4201774E-05) number of electron 49.9999986 magnetization augmentation part 2.0607526 magnetization Broyden mixing: rms(total) = 0.10319E-02 rms(broyden)= 0.10316E-02 rms(prec ) = 0.12903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0323 7.3298 4.1345 2.6488 2.3921 1.8653 1.1609 1.1609 1.0774 1.0774 0.9112 0.9112 0.8752 0.8752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.98113799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82366969 PAW double counting = 5899.59463171 -5838.14241727 entropy T*S EENTRO = 0.01426367 eigenvalues EBANDS = -566.80100725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35656181 eV energy without entropy = -91.37082548 energy(sigma->0) = -91.36131637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4718433E-04 (-0.7084722E-06) number of electron 49.9999986 magnetization augmentation part 2.0606337 magnetization Broyden mixing: rms(total) = 0.46382E-03 rms(broyden)= 0.46368E-03 rms(prec ) = 0.60113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0270 7.5816 4.2365 2.6726 2.4485 1.7979 1.0545 1.0545 1.1820 1.1820 1.1172 1.1172 0.9472 0.9930 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.98824132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82433950 PAW double counting = 5900.19356590 -5838.74160984 entropy T*S EENTRO = 0.01425747 eigenvalues EBANDS = -566.79435634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35660900 eV energy without entropy = -91.37086647 energy(sigma->0) = -91.36136149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3723595E-04 (-0.1465346E-05) number of electron 49.9999986 magnetization augmentation part 2.0606562 magnetization Broyden mixing: rms(total) = 0.46175E-03 rms(broyden)= 0.46125E-03 rms(prec ) = 0.59009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9928 7.7514 4.5362 2.6521 2.5680 1.7985 1.5038 0.9739 0.9739 1.1461 1.1461 1.1106 1.1106 0.9371 0.9371 0.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.98546835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82417345 PAW double counting = 5900.21173154 -5838.75978057 entropy T*S EENTRO = 0.01425021 eigenvalues EBANDS = -566.79698813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35664623 eV energy without entropy = -91.37089644 energy(sigma->0) = -91.36139630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1158141E-04 (-0.2832245E-06) number of electron 49.9999986 magnetization augmentation part 2.0606367 magnetization Broyden mixing: rms(total) = 0.40589E-03 rms(broyden)= 0.40587E-03 rms(prec ) = 0.51599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9822 7.8780 4.6538 2.7409 2.5616 1.8533 1.8533 1.0363 1.0363 1.1473 1.1473 1.0926 1.0926 0.9327 0.9327 0.8782 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.98957571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82446690 PAW double counting = 5900.57241660 -5839.12059143 entropy T*S EENTRO = 0.01425235 eigenvalues EBANDS = -566.79306216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35665782 eV energy without entropy = -91.37091017 energy(sigma->0) = -91.36140860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.6302636E-05 (-0.2300489E-06) number of electron 49.9999986 magnetization augmentation part 2.0606367 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.50028443 -Hartree energ DENC = -3040.99185021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82461937 PAW double counting = 5900.83526269 -5839.38352778 entropy T*S EENTRO = 0.01425613 eigenvalues EBANDS = -566.79085994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35666412 eV energy without entropy = -91.37092025 energy(sigma->0) = -91.36141616 -------------------------------------------------------------------------------------------------------- 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 -79.6966 2 -79.6991 3 -79.7302 4 -79.7515 5 -93.1533 6 -93.1271 7 -93.1676 8 -93.1319 9 -39.6920 10 -39.6689 11 -39.7008 12 -39.6359 13 -39.7056 14 -39.7080 15 -40.4498 16 -39.6759 17 -39.6619 18 -40.4565 E-fermi : -5.7246 XC(G=0): -2.5956 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3235 2.00000 2 -23.8053 2.00000 3 -23.7896 2.00000 4 -23.2493 2.00000 5 -14.2848 2.00000 6 -13.0986 2.00000 7 -13.0016 2.00000 8 -11.0576 2.00000 9 -10.2896 2.00000 10 -9.6722 2.00000 11 -9.4209 2.00000 12 -9.1848 2.00000 13 -9.1649 2.00000 14 -9.0124 2.00000 15 -8.8075 2.00000 16 -8.4862 2.00000 17 -8.1181 2.00000 18 -7.6999 2.00000 19 -7.6363 2.00000 20 -7.1628 2.00000 21 -6.9575 2.00000 22 -6.8567 2.00000 23 -6.2331 2.00191 24 -6.1807 2.00584 25 -5.8876 1.98752 26 0.1913 0.00000 27 0.4034 0.00000 28 0.5060 0.00000 29 0.5864 0.00000 30 0.7514 0.00000 31 1.2976 0.00000 32 1.4123 0.00000 33 1.5129 0.00000 34 1.5433 0.00000 35 1.7806 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3239 2.00000 2 -23.8057 2.00000 3 -23.7901 2.00000 4 -23.2498 2.00000 5 -14.2850 2.00000 6 -13.0991 2.00000 7 -13.0018 2.00000 8 -11.0582 2.00000 9 -10.2880 2.00000 10 -9.6744 2.00000 11 -9.4207 2.00000 12 -9.1856 2.00000 13 -9.1660 2.00000 14 -9.0128 2.00000 15 -8.8076 2.00000 16 -8.4867 2.00000 17 -8.1187 2.00000 18 -7.7005 2.00000 19 -7.6373 2.00000 20 -7.1641 2.00000 21 -6.9583 2.00000 22 -6.8577 2.00000 23 -6.2300 2.00205 24 -6.1807 2.00584 25 -5.8949 2.00418 26 0.3199 0.00000 27 0.3429 0.00000 28 0.5886 0.00000 29 0.6786 0.00000 30 0.7185 0.00000 31 0.9540 0.00000 32 1.4202 0.00000 33 1.4974 0.00000 34 1.6837 0.00000 35 1.7095 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.355E+02 0.185E+03 0.581E+02 0.368E+02 -.202E+03 -.660E+02 -.121E+01 0.164E+02 0.790E+01 0.231E-04 -.256E-03 -.108E-03 -.122E+03 -.432E+02 0.168E+03 0.125E+03 0.449E+02 -.187E+03 -.303E+01 -.160E+01 0.191E+02 0.149E-03 0.218E-03 -.696E-03 0.757E+02 0.575E+02 -.191E+03 -.718E+02 -.632E+02 0.211E+03 -.389E+01 0.559E+01 -.194E+02 -.264E-04 0.713E-04 0.677E-03 0.918E+02 -.156E+03 0.165E+02 -.104E+03 0.165E+03 -.245E+02 0.125E+02 -.968E+01 0.810E+01 -.599E-04 0.154E-03 0.733E-04 0.114E+03 0.139E+03 -.211E+02 -.117E+03 -.142E+03 0.209E+02 0.242E+01 0.253E+01 0.208E+00 -.120E-03 0.271E-03 0.399E-03 -.167E+03 0.790E+02 0.406E+02 0.170E+03 -.800E+02 -.404E+02 -.347E+01 0.955E+00 -.129E+00 -.491E-04 0.624E-03 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2.15890 5.83903 -0.024589 0.066230 0.071279 6.04221 2.99379 4.44261 -0.027169 -0.054401 0.035108 2.98194 5.13470 6.71789 0.005832 0.063963 -0.038824 5.08679 5.98439 4.51989 0.118070 -0.027967 -0.089582 3.37559 0.98492 6.74528 -0.005277 0.002437 0.028789 2.17705 2.11732 4.91348 0.017040 0.004793 0.007989 6.59150 2.29885 3.25448 0.004408 -0.004809 -0.031284 7.02794 3.06078 5.55670 0.027108 -0.022904 0.029039 1.52646 5.40047 6.56794 -0.002996 -0.013408 0.012766 3.53402 5.71983 7.96771 -0.000618 0.004245 0.014584 3.21443 8.90993 4.18957 0.061315 0.144135 -0.179278 4.73844 6.77367 3.31601 0.022433 0.018990 -0.025202 6.12920 6.64807 5.35429 0.014976 -0.009931 -0.014660 2.98194 8.53586 4.79004 -0.082706 -0.090513 0.177966 ----------------------------------------------------------------------------------- total drift: -0.029753 -0.018789 0.006091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3566641189 eV energy without entropy= -91.3709202491 energy(sigma->0) = -91.36141616 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.236 2.972 0.005 4.214 3 1.237 2.968 0.005 4.211 4 1.235 2.977 0.005 4.217 5 0.673 0.954 0.303 1.930 6 0.672 0.957 0.307 1.936 7 0.673 0.957 0.306 1.936 8 0.673 0.958 0.307 1.938 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 158.318 User time (sec): 157.518 System time (sec): 0.800 Elapsed time (sec): 158.539 Maximum memory used (kb): 889780. Average memory used (kb): N/A Minor page faults: 171506 Major page faults: 0 Voluntary context switches: 3280