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 02:01:50 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 0.467 0.245 0.474- 6 1.64 5 1.64 2 0.554 0.476 0.364- 6 1.64 8 1.64 3 0.330 0.380 0.662- 5 1.64 7 1.65 4 0.268 0.644 0.623- 18 0.97 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.321 0.126 0.643- 5 1.49 10 0.213 0.259 0.467- 5 1.49 11 0.670 0.254 0.326- 6 1.48 12 0.684 0.358 0.550- 6 1.49 13 0.117 0.492 0.748- 7 1.48 14 0.336 0.543 0.852- 7 1.49 15 0.391 0.673 0.338- 8 1.49 16 0.624 0.705 0.273- 8 1.49 17 0.563 0.689 0.509- 8 1.50 18 0.351 0.694 0.615- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467259150 0.244725200 0.473879800 0.553616540 0.475881870 0.363566860 0.330192250 0.379511030 0.661716830 0.267514780 0.643671740 0.623130650 0.328151200 0.249862250 0.561040130 0.598663540 0.332661900 0.429763080 0.262147850 0.514891270 0.725818280 0.532294200 0.638750820 0.370709230 0.320798810 0.126013590 0.642950210 0.213073640 0.259494360 0.467041910 0.670160460 0.253956970 0.326329010 0.683616460 0.358212690 0.549590080 0.117497820 0.491504710 0.748105220 0.336301750 0.542910250 0.851944850 0.391007660 0.673334500 0.338240550 0.623606760 0.704887830 0.273395290 0.563334440 0.688673010 0.508742150 0.350848800 0.693573970 0.615093860 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) 0.46725915 0.24472520 0.47387980 0.55361654 0.47588187 0.36356686 0.33019225 0.37951103 0.66171683 0.26751478 0.64367174 0.62313065 0.32815120 0.24986225 0.56104013 0.59866354 0.33266190 0.42976308 0.26214785 0.51489127 0.72581828 0.53229420 0.63875082 0.37070923 0.32079881 0.12601359 0.64295021 0.21307364 0.25949436 0.46704191 0.67016046 0.25395697 0.32632901 0.68361646 0.35821269 0.54959008 0.11749782 0.49150471 0.74810522 0.33630175 0.54291025 0.85194485 0.39100766 0.67333450 0.33824055 0.62360676 0.70488783 0.27339529 0.56333444 0.68867301 0.50874215 0.35084880 0.69357397 0.61509386 position of ions in cartesian coordinates (Angst): 4.67259150 2.44725200 4.73879800 5.53616540 4.75881870 3.63566860 3.30192250 3.79511030 6.61716830 2.67514780 6.43671740 6.23130650 3.28151200 2.49862250 5.61040130 5.98663540 3.32661900 4.29763080 2.62147850 5.14891270 7.25818280 5.32294200 6.38750820 3.70709230 3.20798810 1.26013590 6.42950210 2.13073640 2.59494360 4.67041910 6.70160460 2.53956970 3.26329010 6.83616460 3.58212690 5.49590080 1.17497820 4.91504710 7.48105220 3.36301750 5.42910250 8.51944850 3.91007660 6.73334500 3.38240550 6.23606760 7.04887830 2.73395290 5.63334440 6.88673010 5.08742150 3.50848800 6.93573970 6.15093860 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3663598E+03 (-0.1429848E+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 = 863.96751910 -Hartree energ DENC = -2658.37738948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87313745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00463991 eigenvalues EBANDS = -271.82363229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.35981287 eV energy without entropy = 366.36445278 energy(sigma->0) = 366.36135951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630004E+03 (-0.3497510E+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 = 863.96751910 -Hartree energ DENC = -2658.37738948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87313745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00304523 eigenvalues EBANDS = -634.83172811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35940219 eV energy without entropy = 3.35635696 energy(sigma->0) = 3.35838711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9905502E+02 (-0.9871057E+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 = 863.96751910 -Hartree energ DENC = -2658.37738948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87313745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02083000 eigenvalues EBANDS = -733.90453405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69561898 eV energy without entropy = -95.71644898 energy(sigma->0) = -95.70256231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4510864E+01 (-0.4501144E+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 = 863.96751910 -Hartree energ DENC = -2658.37738948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87313745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02760672 eigenvalues EBANDS = -738.42217440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20648261 eV energy without entropy = -100.23408933 energy(sigma->0) = -100.21568485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9017190E-01 (-0.9011962E-01) number of electron 49.9999968 magnetization augmentation part 2.6712386 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2658.37738948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87313745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02714324 eigenvalues EBANDS = -738.51188281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29665451 eV energy without entropy = -100.32379775 energy(sigma->0) = -100.30570226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8612566E+01 (-0.3106273E+01) number of electron 49.9999972 magnetization augmentation part 2.1077758 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11675E+01 rms(prec ) = 0.13006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2761.23217066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63468797 PAW double counting = 3107.82937793 -3046.24290823 entropy T*S EENTRO = 0.01882951 eigenvalues EBANDS = -632.29457558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68408876 eV energy without entropy = -91.70291827 energy(sigma->0) = -91.69036527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8111794E+00 (-0.1820094E+00) number of electron 49.9999973 magnetization augmentation part 2.0218742 magnetization Broyden mixing: rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00 rms(prec ) = 0.58958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 1.1373 1.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2787.25935654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71810846 PAW double counting = 4733.05060617 -4671.57370380 entropy T*S EENTRO = 0.01746211 eigenvalues EBANDS = -607.42869609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87290939 eV energy without entropy = -90.89037151 energy(sigma->0) = -90.87873010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3790562E+00 (-0.5598005E-01) number of electron 49.9999973 magnetization augmentation part 2.0449052 magnetization Broyden mixing: rms(total) = 0.16695E+00 rms(broyden)= 0.16694E+00 rms(prec ) = 0.22673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2068 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2802.25980685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96308766 PAW double counting = 5454.34252358 -5392.86849439 entropy T*S EENTRO = 0.01693196 eigenvalues EBANDS = -593.29076540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49385315 eV energy without entropy = -90.51078511 energy(sigma->0) = -90.49949714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8326021E-01 (-0.1351184E-01) number of electron 49.9999972 magnetization augmentation part 2.0481401 magnetization Broyden mixing: rms(total) = 0.42710E-01 rms(broyden)= 0.42688E-01 rms(prec ) = 0.84315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 2.3712 1.1086 1.1086 1.4889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2818.17848064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99028199 PAW double counting = 5763.64406324 -5702.22595803 entropy T*S EENTRO = 0.01662796 eigenvalues EBANDS = -578.25979775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41059294 eV energy without entropy = -90.42722089 energy(sigma->0) = -90.41613559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5087924E-02 (-0.4522691E-02) number of electron 49.9999972 magnetization augmentation part 2.0371878 magnetization Broyden mixing: rms(total) = 0.31524E-01 rms(broyden)= 0.31510E-01 rms(prec ) = 0.53472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.2851 2.2851 0.9101 1.1174 1.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2826.81783037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35433811 PAW double counting = 5799.76547568 -5738.36156118 entropy T*S EENTRO = 0.01638109 eigenvalues EBANDS = -569.96497864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40550501 eV energy without entropy = -90.42188611 energy(sigma->0) = -90.41096538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3873826E-02 (-0.6552603E-03) number of electron 49.9999972 magnetization augmentation part 2.0393449 magnetization Broyden mixing: rms(total) = 0.13985E-01 rms(broyden)= 0.13984E-01 rms(prec ) = 0.32166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5490 2.6781 1.9454 1.0319 1.1677 1.2353 1.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2827.84330260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30815381 PAW double counting = 5748.28260919 -5686.84655112 entropy T*S EENTRO = 0.01621550 eigenvalues EBANDS = -568.92917391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40937884 eV energy without entropy = -90.42559434 energy(sigma->0) = -90.41478401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3591882E-02 (-0.7046535E-03) number of electron 49.9999972 magnetization augmentation part 2.0439360 magnetization Broyden mixing: rms(total) = 0.12907E-01 rms(broyden)= 0.12896E-01 rms(prec ) = 0.22904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 2.6401 2.5846 0.9513 1.1261 1.1261 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2830.20430049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37632449 PAW double counting = 5745.49766320 -5684.04800203 entropy T*S EENTRO = 0.01602355 eigenvalues EBANDS = -566.65334975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41297072 eV energy without entropy = -90.42899427 energy(sigma->0) = -90.41831190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2644405E-02 (-0.1524817E-03) number of electron 49.9999972 magnetization augmentation part 2.0426342 magnetization Broyden mixing: rms(total) = 0.74643E-02 rms(broyden)= 0.74631E-02 rms(prec ) = 0.14452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6545 3.3595 2.5215 2.0648 0.9302 1.0897 1.0897 1.0902 1.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2831.09561970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36486847 PAW double counting = 5727.02856971 -5665.57699123 entropy T*S EENTRO = 0.01603613 eigenvalues EBANDS = -565.75514881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41561513 eV energy without entropy = -90.43165126 energy(sigma->0) = -90.42096050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2940347E-02 (-0.1345643E-03) number of electron 49.9999972 magnetization augmentation part 2.0412633 magnetization Broyden mixing: rms(total) = 0.57956E-02 rms(broyden)= 0.57923E-02 rms(prec ) = 0.91720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7181 4.4072 2.4985 2.3363 1.1405 1.1405 1.0648 0.9007 0.9871 0.9871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2832.51491159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39952555 PAW double counting = 5736.96658439 -5675.51577946 entropy T*S EENTRO = 0.01597160 eigenvalues EBANDS = -564.37261626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41855547 eV energy without entropy = -90.43452708 energy(sigma->0) = -90.42387934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2013909E-02 (-0.3701193E-04) number of electron 49.9999972 magnetization augmentation part 2.0402103 magnetization Broyden mixing: rms(total) = 0.45279E-02 rms(broyden)= 0.45267E-02 rms(prec ) = 0.66599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7725 5.1313 2.6524 2.3673 1.4330 1.0740 1.0740 1.0700 1.0700 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2833.03047840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41310861 PAW double counting = 5741.52210512 -5680.07420454 entropy T*S EENTRO = 0.01591265 eigenvalues EBANDS = -563.86968313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42056938 eV energy without entropy = -90.43648203 energy(sigma->0) = -90.42587360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1389564E-02 (-0.7812831E-04) number of electron 49.9999972 magnetization augmentation part 2.0421418 magnetization Broyden mixing: rms(total) = 0.35734E-02 rms(broyden)= 0.35690E-02 rms(prec ) = 0.49494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8823 5.9765 3.0549 2.6056 1.8130 1.0209 1.0209 1.1432 1.1432 1.1068 0.9521 0.8682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2832.97063420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39918361 PAW double counting = 5736.24234339 -5674.78995032 entropy T*S EENTRO = 0.01588378 eigenvalues EBANDS = -563.92145551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42195895 eV energy without entropy = -90.43784273 energy(sigma->0) = -90.42725354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.7613363E-03 (-0.1521059E-04) number of electron 49.9999972 magnetization augmentation part 2.0421282 magnetization Broyden mixing: rms(total) = 0.22633E-02 rms(broyden)= 0.22630E-02 rms(prec ) = 0.28746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8633 6.4833 3.0696 2.4658 2.1434 1.0212 1.0212 1.1367 1.1367 1.0025 1.0025 1.0086 0.8675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2833.03203287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39847495 PAW double counting = 5738.12176321 -5676.66961103 entropy T*S EENTRO = 0.01590233 eigenvalues EBANDS = -563.85988717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42272028 eV energy without entropy = -90.43862261 energy(sigma->0) = -90.42802106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1998759E-03 (-0.6310559E-05) number of electron 49.9999972 magnetization augmentation part 2.0419916 magnetization Broyden mixing: rms(total) = 0.11622E-02 rms(broyden)= 0.11615E-02 rms(prec ) = 0.15489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9340 6.8165 3.4144 2.4841 2.4841 1.6712 1.0393 1.0393 1.1640 1.1640 1.0478 1.0478 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2832.98442798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39549351 PAW double counting = 5737.83795671 -5676.38546334 entropy T*S EENTRO = 0.01589823 eigenvalues EBANDS = -563.90504758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42292016 eV energy without entropy = -90.43881839 energy(sigma->0) = -90.42821957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2022555E-03 (-0.4948816E-05) number of electron 49.9999972 magnetization augmentation part 2.0414938 magnetization Broyden mixing: rms(total) = 0.59424E-03 rms(broyden)= 0.59324E-03 rms(prec ) = 0.78624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9352 7.2655 4.0719 2.6557 2.2849 1.7044 1.0182 1.0182 1.1122 1.1122 1.0852 1.0852 0.9750 0.8522 0.8522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2833.01432110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39767594 PAW double counting = 5740.05241509 -5678.60062448 entropy T*S EENTRO = 0.01588958 eigenvalues EBANDS = -563.87682775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42312241 eV energy without entropy = -90.43901199 energy(sigma->0) = -90.42841894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2374355E-04 (-0.3905438E-06) number of electron 49.9999972 magnetization augmentation part 2.0414820 magnetization Broyden mixing: rms(total) = 0.61740E-03 rms(broyden)= 0.61730E-03 rms(prec ) = 0.76516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9243 7.4524 4.0879 2.6104 2.0817 2.0817 1.0670 1.0670 1.1839 1.1839 1.1817 1.1817 1.0012 0.9148 0.9148 0.8548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2833.01070936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39749684 PAW double counting = 5739.97733631 -5678.52557890 entropy T*S EENTRO = 0.01589370 eigenvalues EBANDS = -563.88025505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42314616 eV energy without entropy = -90.43903986 energy(sigma->0) = -90.42844406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3658187E-04 (-0.6554774E-06) number of electron 49.9999972 magnetization augmentation part 2.0415347 magnetization Broyden mixing: rms(total) = 0.49892E-03 rms(broyden)= 0.49880E-03 rms(prec ) = 0.63320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9721 7.6844 4.6004 2.7430 2.7430 2.1481 1.5253 1.0288 1.0288 1.1192 1.1192 1.1113 1.1113 0.9236 0.9236 0.8885 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2833.00690728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39758938 PAW double counting = 5739.16201035 -5677.71034537 entropy T*S EENTRO = 0.01589762 eigenvalues EBANDS = -563.88409773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42318274 eV energy without entropy = -90.43908036 energy(sigma->0) = -90.42848194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1555044E-04 (-0.3684060E-06) number of electron 49.9999972 magnetization augmentation part 2.0415766 magnetization Broyden mixing: rms(total) = 0.24959E-03 rms(broyden)= 0.24950E-03 rms(prec ) = 0.31336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9305 7.7467 4.6587 2.7456 2.7456 2.1152 1.7671 1.0650 1.0650 1.0715 1.0715 1.1157 1.1157 0.9865 0.9865 0.8914 0.8914 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2832.99532842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39698857 PAW double counting = 5738.62476664 -5677.17299350 entropy T*S EENTRO = 0.01589282 eigenvalues EBANDS = -563.89519469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42319829 eV energy without entropy = -90.43909111 energy(sigma->0) = -90.42849590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1975061E-05 (-0.3939045E-06) number of electron 49.9999972 magnetization augmentation part 2.0415766 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.96751910 -Hartree energ DENC = -2832.99030367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39663440 PAW double counting = 5738.61555400 -5677.16366834 entropy T*S EENTRO = 0.01588932 eigenvalues EBANDS = -563.89997628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42320026 eV energy without entropy = -90.43908959 energy(sigma->0) = -90.42849671 -------------------------------------------------------------------------------------------------------- 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 -79.6705 2 -79.7326 3 -79.6683 4 -79.6497 5 -93.1157 6 -93.1120 7 -92.9641 8 -92.8604 9 -39.6577 10 -39.6423 11 -39.6512 12 -39.6378 13 -39.6016 14 -39.6066 15 -39.7543 16 -39.7837 17 -39.8988 18 -43.9010 E-fermi : -5.7933 XC(G=0): -2.6531 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2189 2.00000 2 -24.0259 2.00000 3 -23.6810 2.00000 4 -23.3449 2.00000 5 -14.0920 2.00000 6 -13.4449 2.00000 7 -12.6225 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0.191E+02 0.130E+02 0.272E+02 -.161E-02 0.130E-02 0.193E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67259 2.44725 4.73880 -0.032766 -0.002371 0.021834 5.53617 4.75882 3.63567 0.005869 -0.029963 -0.015523 3.30192 3.79511 6.61717 0.027080 -0.023038 -0.014090 2.67515 6.43672 6.23131 0.189995 0.199556 -0.059518 3.28151 2.49862 5.61040 -0.017818 0.030303 0.031085 5.98664 3.32662 4.29763 -0.000022 0.027233 -0.024268 2.62148 5.14891 7.25818 -0.049243 -0.111227 0.094255 5.32294 6.38751 3.70709 0.004545 0.020591 -0.019246 3.20799 1.26014 6.42950 0.015272 -0.014022 -0.000449 2.13074 2.59494 4.67042 -0.011045 0.010415 -0.006217 6.70160 2.53957 3.26329 0.015053 0.004246 -0.014419 6.83616 3.58213 5.49590 -0.002387 0.021276 -0.003143 1.17498 4.91505 7.48105 -0.060285 -0.023254 0.021915 3.36302 5.42910 8.51945 0.010759 0.011189 -0.016233 3.91008 6.73335 3.38241 0.015163 -0.037766 -0.013544 6.23607 7.04888 2.73395 0.029834 0.006142 0.009241 5.63334 6.88673 5.08742 -0.010402 0.008252 0.007127 3.50849 6.93574 6.15094 -0.129601 -0.097564 0.001192 ----------------------------------------------------------------------------------- total drift: 0.009040 0.021706 0.001289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4232002639 eV energy without entropy= -90.4390895885 energy(sigma->0) = -90.42849671 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.974 0.005 4.216 2 1.232 2.979 0.005 4.215 3 1.234 2.978 0.004 4.217 4 1.246 2.944 0.010 4.200 5 0.671 0.957 0.307 1.935 6 0.671 0.957 0.308 1.936 7 0.674 0.965 0.303 1.942 8 0.686 0.978 0.206 1.870 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 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.207 User time (sec): 160.295 System time (sec): 0.912 Elapsed time (sec): 161.397 Maximum memory used (kb): 891216. Average memory used (kb): N/A Minor page faults: 173422 Major page faults: 0 Voluntary context switches: 5265