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 04:25:07 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 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.452 0.401- 6 1.64 8 1.65 3 0.323 0.350 0.678- 7 1.64 5 1.65 4 0.374 0.579 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.606 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.336 0.097 0.672- 5 1.49 10 0.218 0.213 0.489- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.302 0.556- 6 1.49 13 0.154 0.540 0.659- 7 1.49 14 0.355 0.569 0.799- 7 1.49 15 0.319 0.902 0.424- 18 0.75 16 0.474 0.677 0.332- 8 1.48 17 0.615 0.665 0.534- 8 1.49 18 0.290 0.856 0.475- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471881560 0.216950440 0.493942960 0.567243140 0.452249550 0.400571120 0.323293090 0.349616420 0.678314630 0.374013820 0.578507900 0.542618390 0.333974460 0.215506620 0.582601330 0.605679160 0.298712410 0.444498620 0.299239230 0.512176910 0.672677140 0.510080490 0.597810770 0.451759360 0.335874050 0.096799180 0.671901100 0.218351270 0.212994040 0.488552850 0.659431510 0.229230330 0.325066710 0.704402660 0.302424630 0.556230480 0.153775040 0.540442630 0.658735040 0.355140790 0.568530440 0.798656510 0.319351600 0.902393860 0.424435660 0.473823480 0.677266280 0.331769500 0.614639430 0.665094430 0.533831060 0.289891320 0.855811090 0.474895280 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) 0.47188156 0.21695044 0.49394296 0.56724314 0.45224955 0.40057112 0.32329309 0.34961642 0.67831463 0.37401382 0.57850790 0.54261839 0.33397446 0.21550662 0.58260133 0.60567916 0.29871241 0.44449862 0.29923923 0.51217691 0.67267714 0.51008049 0.59781077 0.45175936 0.33587405 0.09679918 0.67190110 0.21835127 0.21299404 0.48855285 0.65943151 0.22923033 0.32506671 0.70440266 0.30242463 0.55623048 0.15377504 0.54044263 0.65873504 0.35514079 0.56853044 0.79865651 0.31935160 0.90239386 0.42443566 0.47382348 0.67726628 0.33176950 0.61463943 0.66509443 0.53383106 0.28989132 0.85581109 0.47489528 position of ions in cartesian coordinates (Angst): 4.71881560 2.16950440 4.93942960 5.67243140 4.52249550 4.00571120 3.23293090 3.49616420 6.78314630 3.74013820 5.78507900 5.42618390 3.33974460 2.15506620 5.82601330 6.05679160 2.98712410 4.44498620 2.99239230 5.12176910 6.72677140 5.10080490 5.97810770 4.51759360 3.35874050 0.96799180 6.71901100 2.18351270 2.12994040 4.88552850 6.59431510 2.29230330 3.25066710 7.04402660 3.02424630 5.56230480 1.53775040 5.40442630 6.58735040 3.55140790 5.68530440 7.98656510 3.19351600 9.02393860 4.24435660 4.73823480 6.77266280 3.31769500 6.14639430 6.65094430 5.33831060 2.89891320 8.55811090 4.74895280 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1338 Maximum index for augmentation-charges 4063 (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) : 0.3741087E+03 (-0.1428104E+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 = 1068.67479937 -Hartree energ DENC = -2860.22286790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05186594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01928609 eigenvalues EBANDS = -267.13917149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.10873000 eV energy without entropy = 374.08944391 energy(sigma->0) = 374.10230130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708520E+03 (-0.3580959E+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 = 1068.67479937 -Hartree energ DENC = -2860.22286790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05186594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145573 eigenvalues EBANDS = -637.97333876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25673237 eV energy without entropy = 3.25527664 energy(sigma->0) = 3.25624713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000603E+03 (-0.9973352E+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 = 1068.67479937 -Hartree energ DENC = -2860.22286790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05186594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01468385 eigenvalues EBANDS = -738.04682775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.80352849 eV energy without entropy = -96.81821234 energy(sigma->0) = -96.80842311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4454943E+01 (-0.4444661E+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 = 1068.67479937 -Hartree energ DENC = -2860.22286790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05186594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01853648 eigenvalues EBANDS = -742.50562347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25847159 eV energy without entropy = -101.27700807 energy(sigma->0) = -101.26465042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8684962E-01 (-0.8681061E-01) number of electron 49.9999990 magnetization augmentation part 2.7006448 magnetization Broyden mixing: rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01 rms(prec ) = 0.27728E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -2860.22286790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05186594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01814950 eigenvalues EBANDS = -742.59208611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34532121 eV energy without entropy = -101.36347071 energy(sigma->0) = -101.35137104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8668431E+01 (-0.3098257E+01) number of electron 49.9999989 magnetization augmentation part 2.1313286 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -2962.19278511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89325489 PAW double counting = 3154.48627480 -3092.87731284 entropy T*S EENTRO = 0.01813051 eigenvalues EBANDS = -637.31440254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67688973 eV energy without entropy = -92.69502024 energy(sigma->0) = -92.68293323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8687459E+00 (-0.1721869E+00) number of electron 49.9999990 magnetization augmentation part 2.0457643 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00 rms(prec ) = 0.58327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1118 1.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -2988.47452039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07142326 PAW double counting = 4866.66765726 -4805.18219758 entropy T*S EENTRO = 0.01589205 eigenvalues EBANDS = -612.21634903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80814387 eV energy without entropy = -91.82403591 energy(sigma->0) = -91.81344122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3758679E+00 (-0.5436699E-01) number of electron 49.9999990 magnetization augmentation part 2.0644914 magnetization Broyden mixing: rms(total) = 0.16294E+00 rms(broyden)= 0.16293E+00 rms(prec ) = 0.22179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1947 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3004.10381909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37761070 PAW double counting = 5635.10577602 -5573.63239430 entropy T*S EENTRO = 0.01447707 eigenvalues EBANDS = -597.50387691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43227594 eV energy without entropy = -91.44675301 energy(sigma->0) = -91.43710163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8142922E-01 (-0.1310918E-01) number of electron 49.9999991 magnetization augmentation part 2.0666561 magnetization Broyden mixing: rms(total) = 0.42390E-01 rms(broyden)= 0.42369E-01 rms(prec ) = 0.85169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 2.4349 1.0958 1.0958 1.6867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3019.82949698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38166300 PAW double counting = 5936.37165965 -5874.95115229 entropy T*S EENTRO = 0.01446288 eigenvalues EBANDS = -582.64793355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35084672 eV energy without entropy = -91.36530960 energy(sigma->0) = -91.35566768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8277400E-02 (-0.4420934E-02) number of electron 49.9999991 magnetization augmentation part 2.0561642 magnetization Broyden mixing: rms(total) = 0.29871E-01 rms(broyden)= 0.29859E-01 rms(prec ) = 0.52775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6429 2.4741 2.4741 0.9487 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3029.64868848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76682548 PAW double counting = 5948.31359969 -5886.90804246 entropy T*S EENTRO = 0.01486124 eigenvalues EBANDS = -573.19107535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34256932 eV energy without entropy = -91.35743056 energy(sigma->0) = -91.34752307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4381166E-02 (-0.1182911E-02) number of electron 49.9999991 magnetization augmentation part 2.0629599 magnetization Broyden mixing: rms(total) = 0.13286E-01 rms(broyden)= 0.13279E-01 rms(prec ) = 0.29231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 2.7976 1.9334 1.9334 0.9512 1.1610 1.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3030.89370964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67919584 PAW double counting = 5870.55939560 -5809.10830794 entropy T*S EENTRO = 0.01479492 eigenvalues EBANDS = -571.90826984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34695049 eV energy without entropy = -91.36174540 energy(sigma->0) = -91.35188212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3163765E-02 (-0.2855281E-03) number of electron 49.9999991 magnetization augmentation part 2.0636524 magnetization Broyden mixing: rms(total) = 0.11095E-01 rms(broyden)= 0.11094E-01 rms(prec ) = 0.19264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7733 3.5707 2.5465 2.0132 0.9918 0.9918 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3033.87352883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77486823 PAW double counting = 5885.35842621 -5823.90319479 entropy T*S EENTRO = 0.01474912 eigenvalues EBANDS = -569.03138476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35011425 eV energy without entropy = -91.36486337 energy(sigma->0) = -91.35503062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.3601723E-02 (-0.1398410E-03) number of electron 49.9999991 magnetization augmentation part 2.0613233 magnetization Broyden mixing: rms(total) = 0.42338E-02 rms(broyden)= 0.42308E-02 rms(prec ) = 0.87517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8468 4.3382 2.5473 2.1472 1.4024 0.9472 1.0550 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3035.48089282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79057385 PAW double counting = 5886.21000820 -5824.75575615 entropy T*S EENTRO = 0.01479700 eigenvalues EBANDS = -567.44239663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35371597 eV energy without entropy = -91.36851297 energy(sigma->0) = -91.35864831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3247528E-02 (-0.6087472E-04) number of electron 49.9999991 magnetization augmentation part 2.0608334 magnetization Broyden mixing: rms(total) = 0.34407E-02 rms(broyden)= 0.34384E-02 rms(prec ) = 0.56245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 5.3956 2.6551 2.3085 1.4745 0.9241 1.1005 1.1005 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.09337281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79668899 PAW double counting = 5892.10631776 -5830.65315983 entropy T*S EENTRO = 0.01483142 eigenvalues EBANDS = -566.83821959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35696350 eV energy without entropy = -91.37179492 energy(sigma->0) = -91.36190731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1423765E-02 (-0.1403698E-04) number of electron 49.9999991 magnetization augmentation part 2.0604115 magnetization Broyden mixing: rms(total) = 0.33093E-02 rms(broyden)= 0.33089E-02 rms(prec ) = 0.46983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9951 6.2283 2.8223 2.3550 1.9789 1.2102 1.2102 0.9550 0.9550 1.1180 1.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.28995946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80113455 PAW double counting = 5893.60269270 -5832.15101852 entropy T*S EENTRO = 0.01481079 eigenvalues EBANDS = -566.64599790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35838727 eV energy without entropy = -91.37319806 energy(sigma->0) = -91.36332420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1390634E-02 (-0.3391897E-04) number of electron 49.9999991 magnetization augmentation part 2.0615867 magnetization Broyden mixing: rms(total) = 0.18980E-02 rms(broyden)= 0.18955E-02 rms(prec ) = 0.26524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0178 6.8821 3.2229 2.5381 1.9937 1.1587 1.1587 1.2097 0.9533 0.9533 1.0624 1.0624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.14192795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78678312 PAW double counting = 5886.73006296 -5825.27558443 entropy T*S EENTRO = 0.01478045 eigenvalues EBANDS = -566.78384261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35977790 eV energy without entropy = -91.37455835 energy(sigma->0) = -91.36470472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3186300E-03 (-0.6179769E-05) number of electron 49.9999991 magnetization augmentation part 2.0615757 magnetization Broyden mixing: rms(total) = 0.12018E-02 rms(broyden)= 0.12014E-02 rms(prec ) = 0.15911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9889 7.0318 3.3490 2.5608 2.2101 1.5706 1.0851 1.0851 1.1228 1.1228 0.9343 0.9343 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.16069693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78753933 PAW double counting = 5888.13935470 -5826.68551452 entropy T*S EENTRO = 0.01480012 eigenvalues EBANDS = -566.76552980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36009653 eV energy without entropy = -91.37489665 energy(sigma->0) = -91.36502990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2355414E-03 (-0.3882786E-05) number of electron 49.9999991 magnetization augmentation part 2.0614899 magnetization Broyden mixing: rms(total) = 0.10024E-02 rms(broyden)= 0.10020E-02 rms(prec ) = 0.12516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0421 7.3057 4.1578 2.6366 2.4291 1.8247 1.1688 1.1688 1.0899 1.0899 0.9134 0.9134 0.9245 0.9245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.12799991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78606294 PAW double counting = 5887.58611610 -5826.13216744 entropy T*S EENTRO = 0.01480362 eigenvalues EBANDS = -566.79709794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36033207 eV energy without entropy = -91.37513569 energy(sigma->0) = -91.36526661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8341153E-04 (-0.9917351E-06) number of electron 49.9999991 magnetization augmentation part 2.0613092 magnetization Broyden mixing: rms(total) = 0.47693E-03 rms(broyden)= 0.47677E-03 rms(prec ) = 0.62904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0290 7.5563 4.3331 2.7254 2.4041 1.9094 1.0211 1.0211 1.1715 1.1715 1.1060 1.1060 0.9560 0.9622 0.9622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.13851948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78706122 PAW double counting = 5888.54070890 -5827.08715613 entropy T*S EENTRO = 0.01480260 eigenvalues EBANDS = -566.78726316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36041548 eV energy without entropy = -91.37521808 energy(sigma->0) = -91.36534968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3333215E-04 (-0.9075364E-06) number of electron 49.9999991 magnetization augmentation part 2.0612434 magnetization Broyden mixing: rms(total) = 0.20207E-03 rms(broyden)= 0.20146E-03 rms(prec ) = 0.28352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0377 7.7944 4.6231 2.6880 2.6880 1.8443 1.7462 0.9914 0.9914 1.1389 1.1389 1.1040 1.1040 0.9231 0.9231 0.8664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.14166923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78745643 PAW double counting = 5888.65407081 -5827.20056562 entropy T*S EENTRO = 0.01479657 eigenvalues EBANDS = -566.78448833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36044882 eV energy without entropy = -91.37524538 energy(sigma->0) = -91.36538100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1733624E-04 (-0.3531999E-06) number of electron 49.9999991 magnetization augmentation part 2.0612488 magnetization Broyden mixing: rms(total) = 0.29163E-03 rms(broyden)= 0.29159E-03 rms(prec ) = 0.36529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 7.9088 4.7186 2.7291 2.7291 1.9214 1.9214 1.0226 1.0226 1.1893 1.1893 1.0975 1.0975 0.9297 0.9297 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.13687674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78719183 PAW double counting = 5888.65705477 -5827.20353226 entropy T*S EENTRO = 0.01479653 eigenvalues EBANDS = -566.78905085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36046615 eV energy without entropy = -91.37526269 energy(sigma->0) = -91.36539833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4136629E-05 (-0.6796891E-07) number of electron 49.9999991 magnetization augmentation part 2.0612488 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.67479937 -Hartree energ DENC = -3036.13601833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78714324 PAW double counting = 5888.65866083 -5827.20511045 entropy T*S EENTRO = 0.01479764 eigenvalues EBANDS = -566.78989378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36047029 eV energy without entropy = -91.37526793 energy(sigma->0) = -91.36540284 -------------------------------------------------------------------------------------------------------- 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 -79.7006 2 -79.7240 3 -79.7013 4 -79.7632 5 -93.1373 6 -93.1487 7 -93.1480 8 -93.1775 9 -39.6767 10 -39.6409 11 -39.7034 12 -39.6574 13 -39.6678 14 -39.6758 15 -40.4471 16 -39.7065 17 -39.6853 18 -40.4521 E-fermi : -5.7268 XC(G=0): -2.6003 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3215 2.00000 2 -23.8033 2.00000 3 -23.7901 2.00000 4 -23.2483 2.00000 5 -14.2939 2.00000 6 -13.1128 2.00000 7 -12.9992 2.00000 8 -11.0659 2.00000 9 -10.2838 2.00000 10 -9.6612 2.00000 11 -9.3951 2.00000 12 -9.1762 2.00000 13 -9.1590 2.00000 14 -9.0467 2.00000 15 -8.7989 2.00000 16 -8.4985 2.00000 17 -8.1253 2.00000 18 -7.6784 2.00000 19 -7.6398 2.00000 20 -7.1733 2.00000 21 -6.9641 2.00000 22 -6.8614 2.00000 23 -6.2192 2.00274 24 -6.1759 2.00669 25 -5.8888 1.98497 26 0.1851 0.00000 27 0.3890 0.00000 28 0.5159 0.00000 29 0.5692 0.00000 30 0.7515 0.00000 31 1.2939 0.00000 32 1.4130 0.00000 33 1.5026 0.00000 34 1.5605 0.00000 35 1.7689 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.8037 2.00000 3 -23.7906 2.00000 4 -23.2488 2.00000 5 -14.2941 2.00000 6 -13.1133 2.00000 7 -12.9994 2.00000 8 -11.0665 2.00000 9 -10.2822 2.00000 10 -9.6634 2.00000 11 -9.3948 2.00000 12 -9.1773 2.00000 13 -9.1599 2.00000 14 -9.0471 2.00000 15 -8.7990 2.00000 16 -8.4990 2.00000 17 -8.1259 2.00000 18 -7.6790 2.00000 19 -7.6409 2.00000 20 -7.1745 2.00000 21 -6.9648 2.00000 22 -6.8624 2.00000 23 -6.2168 2.00289 24 -6.1753 2.00677 25 -5.8963 2.00239 26 0.3072 0.00000 27 0.3381 0.00000 28 0.5616 0.00000 29 0.6829 0.00000 30 0.7342 0.00000 31 0.9613 0.00000 32 1.4076 0.00000 33 1.5209 0.00000 34 1.6762 0.00000 35 1.7017 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 ----------------------------------------------------------------------------------------------- -.351E+02 0.183E+03 0.582E+02 0.361E+02 -.199E+03 -.662E+02 -.953E+00 0.156E+02 0.797E+01 0.146E-05 0.295E-03 0.316E-03 -.124E+03 -.446E+02 0.167E+03 0.127E+03 0.462E+02 -.185E+03 -.346E+01 -.157E+01 0.189E+02 0.169E-03 0.209E-03 -.539E-03 0.799E+02 0.589E+02 -.191E+03 -.772E+02 -.649E+02 0.211E+03 -.265E+01 0.592E+01 -.197E+02 -.680E-04 -.289E-04 0.693E-03 0.886E+02 -.156E+03 0.161E+02 -.100E+03 0.166E+03 -.243E+02 0.120E+02 -.930E+01 0.811E+01 -.115E-03 0.249E-03 0.753E-05 0.113E+03 0.140E+03 -.191E+02 -.116E+03 -.142E+03 0.188E+02 0.247E+01 0.239E+01 0.312E+00 -.873E-03 0.395E-03 0.971E-03 -.167E+03 0.801E+02 0.395E+02 0.170E+03 -.812E+02 -.395E+02 -.335E+01 0.108E+01 -.200E-01 0.677E-03 0.999E-03 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2.15507 5.82601 -0.082413 0.055852 0.085599 6.05679 2.98712 4.44499 -0.062618 -0.084951 0.024499 2.99239 5.12177 6.72677 -0.086465 0.007513 0.110070 5.10080 5.97811 4.51759 -0.044705 -0.039097 0.032844 3.35874 0.96799 6.71901 0.008031 0.029225 -0.004568 2.18351 2.12994 4.88553 0.009794 -0.018663 0.008871 6.59432 2.29230 3.25067 0.009566 -0.002760 -0.017330 7.04403 3.02425 5.56230 -0.004665 0.009320 -0.009633 1.53775 5.40443 6.58735 0.019653 0.008706 -0.001303 3.55141 5.68530 7.98657 0.000039 0.008741 -0.037502 3.19352 9.02394 4.24436 0.047148 0.101553 -0.097527 4.73823 6.77266 3.31770 0.010061 -0.034919 0.009509 6.14639 6.65094 5.33831 0.003146 0.003171 0.015009 2.89891 8.55811 4.74895 -0.060397 -0.071325 0.088749 ----------------------------------------------------------------------------------- total drift: -0.016230 -0.007322 0.017164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3604702892 eV energy without entropy= -91.3752679286 energy(sigma->0) = -91.36540284 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.238 2.968 0.005 4.211 4 1.235 2.976 0.005 4.215 5 0.672 0.954 0.304 1.931 6 0.672 0.956 0.306 1.934 7 0.673 0.957 0.307 1.937 8 0.672 0.953 0.303 1.929 9 0.152 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 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 157.338 User time (sec): 156.482 System time (sec): 0.856 Elapsed time (sec): 157.496 Maximum memory used (kb): 893448. Average memory used (kb): N/A Minor page faults: 172119 Major page faults: 0 Voluntary context switches: 2765