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 07:11:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.475 0.229 0.488- 6 1.64 5 1.64 2 0.576 0.479 0.481- 6 1.63 8 1.63 3 0.294 0.352 0.651- 7 1.65 5 1.65 4 0.330 0.577 0.503- 7 1.66 8 1.73 5 0.331 0.216 0.565- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.608 0.320 0.461- 12 1.48 11 1.49 2 1.63 1 1.64 7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73 9 0.334 0.105 0.664- 5 1.48 10 0.226 0.193 0.462- 5 1.49 11 0.651 0.301 0.320- 6 1.49 12 0.713 0.292 0.562- 6 1.48 13 0.146 0.547 0.697- 7 1.49 14 0.384 0.575 0.743- 7 1.48 15 0.388 0.811 0.528- 16 0.470 0.649 0.306- 8 1.48 17 0.590 0.716 0.497- 8 1.52 18 0.321 0.781 0.505- 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) 0.475061230 0.228826640 0.487547050 0.575931930 0.478560550 0.481028080 0.293820940 0.351643430 0.651038820 0.329711150 0.576663240 0.502991330 0.330723540 0.216190510 0.564909640 0.608418230 0.320325590 0.461074160 0.284444340 0.515946130 0.651033420 0.489477020 0.613051300 0.448029010 0.334257900 0.105275320 0.663507240 0.225698100 0.193165070 0.462208590 0.650745830 0.301044920 0.320026430 0.713379270 0.291621820 0.561518820 0.145914920 0.546712460 0.697054430 0.383944010 0.575393290 0.742768600 0.388422320 0.811180090 0.527878880 0.469549440 0.649129390 0.305884370 0.589633980 0.716454330 0.497064310 0.320951800 0.781333840 0.505494960 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) 0.47506123 0.22882664 0.48754705 0.57593193 0.47856055 0.48102808 0.29382094 0.35164343 0.65103882 0.32971115 0.57666324 0.50299133 0.33072354 0.21619051 0.56490964 0.60841823 0.32032559 0.46107416 0.28444434 0.51594613 0.65103342 0.48947702 0.61305130 0.44802901 0.33425790 0.10527532 0.66350724 0.22569810 0.19316507 0.46220859 0.65074583 0.30104492 0.32002643 0.71337927 0.29162182 0.56151882 0.14591492 0.54671246 0.69705443 0.38394401 0.57539329 0.74276860 0.38842232 0.81118009 0.52787888 0.46954944 0.64912939 0.30588437 0.58963398 0.71645433 0.49706431 0.32095180 0.78133384 0.50549496 position of ions in cartesian coordinates (Angst): 4.75061230 2.28826640 4.87547050 5.75931930 4.78560550 4.81028080 2.93820940 3.51643430 6.51038820 3.29711150 5.76663240 5.02991330 3.30723540 2.16190510 5.64909640 6.08418230 3.20325590 4.61074160 2.84444340 5.15946130 6.51033420 4.89477020 6.13051300 4.48029010 3.34257900 1.05275320 6.63507240 2.25698100 1.93165070 4.62208590 6.50745830 3.01044920 3.20026430 7.13379270 2.91621820 5.61518820 1.45914920 5.46712460 6.97054430 3.83944010 5.75393290 7.42768600 3.88422320 8.11180090 5.27878880 4.69549440 6.49129390 3.05884370 5.89633980 7.16454330 4.97064310 3.20951800 7.81333840 5.05494960 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 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 : 632 total energy-change (2. order) : 0.3731531E+03 (-0.1431366E+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 = 1145.58077035 -Hartree energ DENC = -2938.10177379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38653159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01075625 eigenvalues EBANDS = -267.42653702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.15305287 eV energy without entropy = 373.16380912 energy(sigma->0) = 373.15663829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3690739E+03 (-0.3567283E+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 = 1145.58077035 -Hartree energ DENC = -2938.10177379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38653159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00150055 eigenvalues EBANDS = -636.51266922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.07917746 eV energy without entropy = 4.07767692 energy(sigma->0) = 4.07867728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9952546E+02 (-0.9916843E+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 = 1145.58077035 -Hartree energ DENC = -2938.10177379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38653159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01905651 eigenvalues EBANDS = -736.05568582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44628317 eV energy without entropy = -95.46533968 energy(sigma->0) = -95.45263534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4791833E+01 (-0.4776888E+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 = 1145.58077035 -Hartree energ DENC = -2938.10177379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38653159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02656242 eigenvalues EBANDS = -740.85502511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23811655 eV energy without entropy = -100.26467897 energy(sigma->0) = -100.24697069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.9954877E-01 (-0.9950306E-01) number of electron 50.0000002 magnetization augmentation part 2.6858391 magnetization Broyden mixing: rms(total) = 0.22479E+01 rms(broyden)= 0.22469E+01 rms(prec ) = 0.27504E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -2938.10177379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38653159 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02621724 eigenvalues EBANDS = -740.95422870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33766532 eV energy without entropy = -100.36388256 energy(sigma->0) = -100.34640440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8545779E+01 (-0.3030349E+01) number of electron 50.0000001 magnetization augmentation part 2.1179831 magnetization Broyden mixing: rms(total) = 0.11773E+01 rms(broyden)= 0.11769E+01 rms(prec ) = 0.13088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3039.24701116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.09278993 PAW double counting = 3126.37057810 -3064.72465483 entropy T*S EENTRO = 0.01761256 eigenvalues EBANDS = -636.51712239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79188624 eV energy without entropy = -91.80949880 energy(sigma->0) = -91.79775709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8256155E+00 (-0.1756139E+00) number of electron 50.0000001 magnetization augmentation part 2.0283569 magnetization Broyden mixing: rms(total) = 0.48082E+00 rms(broyden)= 0.48075E+00 rms(prec ) = 0.58607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 1.1232 1.4135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3065.64312934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19345614 PAW double counting = 4798.74456425 -4737.21218970 entropy T*S EENTRO = 0.01569831 eigenvalues EBANDS = -611.28059195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.96627074 eV energy without entropy = -90.98196906 energy(sigma->0) = -90.97150352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3760539E+00 (-0.5646368E-01) number of electron 50.0000001 magnetization augmentation part 2.0515255 magnetization Broyden mixing: rms(total) = 0.16626E+00 rms(broyden)= 0.16625E+00 rms(prec ) = 0.22747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.1826 1.1065 1.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3080.99077651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42461711 PAW double counting = 5523.87243849 -5462.33509091 entropy T*S EENTRO = 0.01442011 eigenvalues EBANDS = -596.79174671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59021688 eV energy without entropy = -90.60463699 energy(sigma->0) = -90.59502359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8882057E-01 (-0.1294444E-01) number of electron 50.0000002 magnetization augmentation part 2.0519412 magnetization Broyden mixing: rms(total) = 0.42904E-01 rms(broyden)= 0.42882E-01 rms(prec ) = 0.87284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 2.3866 1.0867 1.0867 1.5478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3097.38998487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43526892 PAW double counting = 5820.74991033 -5759.26916470 entropy T*S EENTRO = 0.01421439 eigenvalues EBANDS = -581.25756194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50139631 eV energy without entropy = -90.51561070 energy(sigma->0) = -90.50613444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1019085E-01 (-0.3628684E-02) number of electron 50.0000002 magnetization augmentation part 2.0433476 magnetization Broyden mixing: rms(total) = 0.28652E-01 rms(broyden)= 0.28643E-01 rms(prec ) = 0.54583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 2.5043 2.5043 0.9585 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3106.33251722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78584569 PAW double counting = 5839.53972177 -5778.06986869 entropy T*S EENTRO = 0.01441237 eigenvalues EBANDS = -572.64472094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49120547 eV energy without entropy = -90.50561784 energy(sigma->0) = -90.49600959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4129061E-02 (-0.9840531E-03) number of electron 50.0000002 magnetization augmentation part 2.0494037 magnetization Broyden mixing: rms(total) = 0.15299E-01 rms(broyden)= 0.15291E-01 rms(prec ) = 0.31177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5883 2.7035 1.8662 1.6395 0.9861 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3109.05265225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75132337 PAW double counting = 5758.74762391 -5697.23576709 entropy T*S EENTRO = 0.01451507 eigenvalues EBANDS = -569.93629909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49533453 eV energy without entropy = -90.50984960 energy(sigma->0) = -90.50017288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2477129E-02 (-0.2926641E-03) number of electron 50.0000002 magnetization augmentation part 2.0467883 magnetization Broyden mixing: rms(total) = 0.82608E-02 rms(broyden)= 0.82578E-02 rms(prec ) = 0.19870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 3.3325 2.4585 1.9816 1.1154 1.1154 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3111.78218732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85799839 PAW double counting = 5785.98851714 -5724.48079511 entropy T*S EENTRO = 0.01445777 eigenvalues EBANDS = -567.31172408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49781165 eV energy without entropy = -90.51226942 energy(sigma->0) = -90.50263091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3832346E-02 (-0.1639664E-03) number of electron 50.0000002 magnetization augmentation part 2.0480932 magnetization Broyden mixing: rms(total) = 0.69745E-02 rms(broyden)= 0.69729E-02 rms(prec ) = 0.12003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7306 3.5680 2.4031 2.4031 0.9393 1.1228 1.1228 1.1428 1.1428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3113.34281278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84773751 PAW double counting = 5768.36472672 -5706.84410955 entropy T*S EENTRO = 0.01446128 eigenvalues EBANDS = -565.75756873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50164400 eV energy without entropy = -90.51610528 energy(sigma->0) = -90.50646443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3470088E-02 (-0.1100738E-03) number of electron 50.0000002 magnetization augmentation part 2.0471080 magnetization Broyden mixing: rms(total) = 0.40659E-02 rms(broyden)= 0.40622E-02 rms(prec ) = 0.70477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8555 5.2247 2.6685 2.2258 1.3606 0.9163 1.0982 1.0982 1.0535 1.0535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.24591175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86602804 PAW double counting = 5777.67150654 -5716.15530862 entropy T*S EENTRO = 0.01451291 eigenvalues EBANDS = -564.87186275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50511409 eV energy without entropy = -90.51962700 energy(sigma->0) = -90.50995172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1748108E-02 (-0.2864356E-04) number of electron 50.0000002 magnetization augmentation part 2.0465245 magnetization Broyden mixing: rms(total) = 0.36730E-02 rms(broyden)= 0.36722E-02 rms(prec ) = 0.53822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9115 5.9399 2.7507 2.3101 1.8696 0.9587 0.9587 1.1060 1.1060 1.0575 1.0575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.52113176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86778839 PAW double counting = 5780.67121004 -5719.15605647 entropy T*S EENTRO = 0.01449168 eigenvalues EBANDS = -564.59908563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50686220 eV energy without entropy = -90.52135387 energy(sigma->0) = -90.51169276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) :-0.1614639E-02 (-0.3671499E-04) number of electron 50.0000002 magnetization augmentation part 2.0468707 magnetization Broyden mixing: rms(total) = 0.16878E-02 rms(broyden)= 0.16852E-02 rms(prec ) = 0.26597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0152 6.8447 3.2042 2.5855 1.9848 1.2878 1.1346 1.1346 0.9599 0.9126 1.0592 1.0592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.54225024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86165420 PAW double counting = 5778.74424487 -5717.22853887 entropy T*S EENTRO = 0.01446504 eigenvalues EBANDS = -564.57397338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50847684 eV energy without entropy = -90.52294188 energy(sigma->0) = -90.51329852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.7192946E-03 (-0.9739907E-05) number of electron 50.0000002 magnetization augmentation part 2.0472473 magnetization Broyden mixing: rms(total) = 0.12784E-02 rms(broyden)= 0.12778E-02 rms(prec ) = 0.16603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 7.1813 3.5176 2.5576 2.1323 1.5788 1.1291 1.1291 0.9220 1.0053 1.0053 1.0240 1.0240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.45947617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85657809 PAW double counting = 5777.83379305 -5716.31748123 entropy T*S EENTRO = 0.01446666 eigenvalues EBANDS = -564.65299807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50919613 eV energy without entropy = -90.52366279 energy(sigma->0) = -90.51401835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2328458E-03 (-0.2137200E-05) number of electron 50.0000002 magnetization augmentation part 2.0472280 magnetization Broyden mixing: rms(total) = 0.76736E-03 rms(broyden)= 0.76728E-03 rms(prec ) = 0.10009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1141 7.5452 4.3326 2.6848 2.5464 1.8271 1.0650 1.0650 1.1550 1.1550 1.1213 1.1213 0.9320 0.9320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.43112819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85509356 PAW double counting = 5777.45995234 -5715.94349756 entropy T*S EENTRO = 0.01446604 eigenvalues EBANDS = -564.68023673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50942898 eV energy without entropy = -90.52389502 energy(sigma->0) = -90.51425099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.1290168E-03 (-0.2251702E-05) number of electron 50.0000002 magnetization augmentation part 2.0470619 magnetization Broyden mixing: rms(total) = 0.22928E-03 rms(broyden)= 0.22864E-03 rms(prec ) = 0.33266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0898 7.6338 4.5166 2.6035 2.4241 1.8758 1.8758 1.0638 1.0638 1.1422 1.1422 1.0341 1.0341 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.42883739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85535469 PAW double counting = 5778.01136467 -5716.49509797 entropy T*S EENTRO = 0.01447049 eigenvalues EBANDS = -564.68273403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50955799 eV energy without entropy = -90.52402849 energy(sigma->0) = -90.51438149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2506366E-04 (-0.3911816E-06) number of electron 50.0000002 magnetization augmentation part 2.0470626 magnetization Broyden mixing: rms(total) = 0.27358E-03 rms(broyden)= 0.27348E-03 rms(prec ) = 0.34489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1109 7.8973 4.7935 2.7233 2.7233 2.2858 1.7751 1.0751 1.0751 1.1546 1.1546 1.1127 1.1127 0.9137 0.9336 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.43547501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85571655 PAW double counting = 5778.23760294 -5716.72139336 entropy T*S EENTRO = 0.01446879 eigenvalues EBANDS = -564.67642450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50958306 eV energy without entropy = -90.52405185 energy(sigma->0) = -90.51440599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1245246E-04 (-0.1824031E-06) number of electron 50.0000002 magnetization augmentation part 2.0470693 magnetization Broyden mixing: rms(total) = 0.14456E-03 rms(broyden)= 0.14453E-03 rms(prec ) = 0.18003E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0872 7.9730 4.9512 3.0052 2.6202 1.8787 1.6479 1.6479 1.0639 1.0639 1.1557 1.1557 1.3515 1.0209 1.0209 0.9406 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.43567675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85577794 PAW double counting = 5778.05855383 -5716.54233867 entropy T*S EENTRO = 0.01446756 eigenvalues EBANDS = -564.67630097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50959551 eV energy without entropy = -90.52406307 energy(sigma->0) = -90.51441803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1667760E-05 (-0.8396775E-07) number of electron 50.0000002 magnetization augmentation part 2.0470693 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.58077035 -Hartree energ DENC = -3114.43337346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85564324 PAW double counting = 5777.89944799 -5716.38319991 entropy T*S EENTRO = 0.01446720 eigenvalues EBANDS = -564.67850378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50959718 eV energy without entropy = -90.52406438 energy(sigma->0) = -90.51441958 -------------------------------------------------------------------------------------------------------- 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 -79.7423 2 -79.7272 3 -79.6428 4 -79.4972 5 -93.1150 6 -93.0975 7 -93.1163 8 -93.3595 9 -39.6331 10 -39.6075 11 -39.6851 12 -39.6959 13 -39.8168 14 -39.6146 15 -40.5806 16 -39.7540 17 -39.6424 18 -40.7122 E-fermi : -5.6848 XC(G=0): -2.5646 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3002 2.00000 2 -23.7769 2.00000 3 -23.6708 2.00000 4 -23.1170 2.00000 5 -14.2141 2.00000 6 -13.1703 2.00000 7 -12.8186 2.00000 8 -11.0420 2.00000 9 -10.6201 2.00000 10 -9.7909 2.00000 11 -9.5794 2.00000 12 -9.2869 2.00000 13 -9.1843 2.00000 14 -8.8403 2.00000 15 -8.6902 2.00000 16 -8.3739 2.00000 17 -8.1570 2.00000 18 -7.5334 2.00000 19 -7.3931 2.00000 20 -7.1702 2.00000 21 -6.9668 2.00000 22 -6.4576 2.00000 23 -6.1867 2.00222 24 -6.1406 2.00586 25 -5.8419 1.97264 26 0.0587 0.00000 27 0.2205 0.00000 28 0.4515 0.00000 29 0.5567 0.00000 30 0.7513 0.00000 31 1.1778 0.00000 32 1.3638 0.00000 33 1.4782 0.00000 34 1.5669 0.00000 35 1.6248 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3006 2.00000 2 -23.7773 2.00000 3 -23.6712 2.00000 4 -23.1175 2.00000 5 -14.2143 2.00000 6 -13.1705 2.00000 7 -12.8190 2.00000 8 -11.0426 2.00000 9 -10.6199 2.00000 10 -9.7899 2.00000 11 -9.5799 2.00000 12 -9.2892 2.00000 13 -9.1862 2.00000 14 -8.8404 2.00000 15 -8.6905 2.00000 16 -8.3739 2.00000 17 -8.1565 2.00000 18 -7.5343 2.00000 19 -7.3940 2.00000 20 -7.1717 2.00000 21 -6.9672 2.00000 22 -6.4586 2.00000 23 -6.1877 2.00217 24 -6.1400 2.00593 25 -5.8464 1.98418 26 0.0751 0.00000 27 0.3253 0.00000 28 0.4224 0.00000 29 0.7099 0.00000 30 0.7370 0.00000 31 1.0282 0.00000 32 1.3304 0.00000 33 1.4002 0.00000 34 1.5333 0.00000 35 1.6932 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-204.97171 -0.04141 0.04246 -0.44362 Local -2057.80504 -3582.50434 -345.80273 91.97085 146.54157 947.19660 n-local 15.63642 14.19148 15.20240 1.56076 -1.62297 0.35753 augment 7.19613 6.96678 7.99190 -0.18325 0.16505 0.48680 Kinetic 740.07462 735.20877 765.84176 -3.55922 2.06279 15.72979 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2373657 0.7724417 -2.7289339 -2.4596408 0.7203211 1.2359314 in kB -9.9933659 1.2375885 -4.3722360 -3.9407808 1.1540821 1.9801813 external PRESSURE = -4.3760045 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5095971778 eV energy without entropy= -90.5240643760 energy(sigma->0) = -90.51441958 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.217 2 1.236 2.988 0.005 4.229 3 1.236 2.972 0.005 4.213 4 1.246 2.927 0.006 4.178 5 0.672 0.954 0.306 1.932 6 0.675 0.967 0.317 1.958 7 0.673 0.956 0.298 1.927 8 0.670 0.921 0.277 1.869 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 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.155 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.148 0.001 0.000 0.148 18 0.152 0.001 0.000 0.153 -------------------------------------------------- tot 9.17 15.67 1.22 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.710 User time (sec): 156.914 System time (sec): 0.796 Elapsed time (sec): 157.883 Maximum memory used (kb): 890892. Average memory used (kb): N/A Minor page faults: 165184 Major page faults: 0 Voluntary context switches: 2304