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 07:59:23 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 0.474 0.234 0.493- 6 1.64 5 1.64 2 0.580 0.484 0.491- 6 1.64 8 1.64 3 0.284 0.352 0.648- 7 1.64 5 1.64 4 0.329 0.578 0.503- 7 1.66 8 1.74 5 0.328 0.218 0.564- 9 1.47 10 1.48 3 1.64 1 1.64 6 0.607 0.325 0.464- 12 1.48 11 1.49 2 1.64 1 1.64 7 0.283 0.515 0.650- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.490 0.615 0.449- 16 1.48 17 1.51 2 1.64 4 1.74 9 0.336 0.109 0.663- 5 1.47 10 0.228 0.186 0.460- 5 1.48 11 0.648 0.312 0.322- 6 1.49 12 0.714 0.286 0.558- 6 1.48 13 0.146 0.547 0.702- 7 1.50 14 0.384 0.573 0.743- 7 1.48 15 0.389 0.810 0.523- 16 0.474 0.637 0.304- 8 1.48 17 0.592 0.718 0.491- 8 1.51 18 0.323 0.772 0.504- 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) 0.474426170 0.234012890 0.492515810 0.579709190 0.484345610 0.491466610 0.284450570 0.351679380 0.647774760 0.328508790 0.578255490 0.503035920 0.327725230 0.217659480 0.564373360 0.607181480 0.325382670 0.463765940 0.283274600 0.515324420 0.650349800 0.490209610 0.615169910 0.449162320 0.335867160 0.108904990 0.662894240 0.227971620 0.186473380 0.459526830 0.648253020 0.312002200 0.321668810 0.713906040 0.285543050 0.558418110 0.146337950 0.546558870 0.702198800 0.384151680 0.573174610 0.742523900 0.388607650 0.810362260 0.522975100 0.474347120 0.637383360 0.303551960 0.592065500 0.718258260 0.491007240 0.323092590 0.772027160 0.503848670 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) 0.47442617 0.23401289 0.49251581 0.57970919 0.48434561 0.49146661 0.28445057 0.35167938 0.64777476 0.32850879 0.57825549 0.50303592 0.32772523 0.21765948 0.56437336 0.60718148 0.32538267 0.46376594 0.28327460 0.51532442 0.65034980 0.49020961 0.61516991 0.44916232 0.33586716 0.10890499 0.66289424 0.22797162 0.18647338 0.45952683 0.64825302 0.31200220 0.32166881 0.71390604 0.28554305 0.55841811 0.14633795 0.54655887 0.70219880 0.38415168 0.57317461 0.74252390 0.38860765 0.81036226 0.52297510 0.47434712 0.63738336 0.30355196 0.59206550 0.71825826 0.49100724 0.32309259 0.77202716 0.50384867 position of ions in cartesian coordinates (Angst): 4.74426170 2.34012890 4.92515810 5.79709190 4.84345610 4.91466610 2.84450570 3.51679380 6.47774760 3.28508790 5.78255490 5.03035920 3.27725230 2.17659480 5.64373360 6.07181480 3.25382670 4.63765940 2.83274600 5.15324420 6.50349800 4.90209610 6.15169910 4.49162320 3.35867160 1.08904990 6.62894240 2.27971620 1.86473380 4.59526830 6.48253020 3.12002200 3.21668810 7.13906040 2.85543050 5.58418110 1.46337950 5.46558870 7.02198800 3.84151680 5.73174610 7.42523900 3.88607650 8.10362260 5.22975100 4.74347120 6.37383360 3.03551960 5.92065500 7.18258260 4.91007240 3.23092590 7.72027160 5.03848670 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4067 (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) : 0.3733132E+03 (-0.1431817E+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 = 1147.89324039 -Hartree energ DENC = -2940.27492503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44724067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01210639 eigenvalues EBANDS = -267.46506463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.31320301 eV energy without entropy = 373.32530939 energy(sigma->0) = 373.31723847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3688240E+03 (-0.3566763E+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 = 1147.89324039 -Hartree energ DENC = -2940.27492503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44724067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00258244 eigenvalues EBANDS = -636.30373499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.48922147 eV energy without entropy = 4.48663903 energy(sigma->0) = 4.48836066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9960829E+02 (-0.9923287E+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 = 1147.89324039 -Hartree energ DENC = -2940.27492503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44724067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01915402 eigenvalues EBANDS = -735.92859198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.11906393 eV energy without entropy = -95.13821795 energy(sigma->0) = -95.12544861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4904872E+01 (-0.4889301E+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 = 1147.89324039 -Hartree energ DENC = -2940.27492503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44724067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03011547 eigenvalues EBANDS = -740.84442514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.02393565 eV energy without entropy = -100.05405112 energy(sigma->0) = -100.03397414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1032903E+00 (-0.1032365E+00) number of electron 49.9999968 magnetization augmentation part 2.6796610 magnetization Broyden mixing: rms(total) = 0.22448E+01 rms(broyden)= 0.22439E+01 rms(prec ) = 0.27464E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -2940.27492503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.44724067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02965458 eigenvalues EBANDS = -740.94725458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12722598 eV energy without entropy = -100.15688056 energy(sigma->0) = -100.13711084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8517305E+01 (-0.2998326E+01) number of electron 49.9999971 magnetization augmentation part 2.1122473 magnetization Broyden mixing: rms(total) = 0.11769E+01 rms(broyden)= 0.11766E+01 rms(prec ) = 0.13083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 1.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3040.89404632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13636056 PAW double counting = 3125.14838965 -3063.49294726 entropy T*S EENTRO = 0.01752090 eigenvalues EBANDS = -637.05359058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60992146 eV energy without entropy = -91.62744236 energy(sigma->0) = -91.61576176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8314709E+00 (-0.1722414E+00) number of electron 49.9999972 magnetization augmentation part 2.0232438 magnetization Broyden mixing: rms(total) = 0.48037E+00 rms(broyden)= 0.48030E+00 rms(prec ) = 0.58525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.1190 1.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3067.04323803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23130312 PAW double counting = 4797.81674291 -4736.27199788 entropy T*S EENTRO = 0.01480655 eigenvalues EBANDS = -612.05445880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77845055 eV energy without entropy = -90.79325709 energy(sigma->0) = -90.78338606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3737551E+00 (-0.5748567E-01) number of electron 49.9999972 magnetization augmentation part 2.0466181 magnetization Broyden mixing: rms(total) = 0.16542E+00 rms(broyden)= 0.16541E+00 rms(prec ) = 0.22599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 2.1764 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3082.41645024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46708032 PAW double counting = 5529.42976017 -5467.87892649 entropy T*S EENTRO = 0.01349769 eigenvalues EBANDS = -597.54804848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40469544 eV energy without entropy = -90.41819313 energy(sigma->0) = -90.40919467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8656684E-01 (-0.1273105E-01) number of electron 49.9999972 magnetization augmentation part 2.0469245 magnetization Broyden mixing: rms(total) = 0.43286E-01 rms(broyden)= 0.43264E-01 rms(prec ) = 0.86970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 2.3749 1.0855 1.0855 1.5040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3098.65935385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46628707 PAW double counting = 5820.49958357 -5759.00518778 entropy T*S EENTRO = 0.01337549 eigenvalues EBANDS = -582.16122469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31812860 eV energy without entropy = -90.33150409 energy(sigma->0) = -90.32258710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9798905E-02 (-0.3374881E-02) number of electron 49.9999972 magnetization augmentation part 2.0386547 magnetization Broyden mixing: rms(total) = 0.28440E-01 rms(broyden)= 0.28431E-01 rms(prec ) = 0.54818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 2.4914 2.4914 0.9597 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3107.18315947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80467322 PAW double counting = 5841.62788945 -5780.14422455 entropy T*S EENTRO = 0.01346773 eigenvalues EBANDS = -573.95536766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30832970 eV energy without entropy = -90.32179743 energy(sigma->0) = -90.31281894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4021334E-02 (-0.1001549E-02) number of electron 49.9999972 magnetization augmentation part 2.0448583 magnetization Broyden mixing: rms(total) = 0.15782E-01 rms(broyden)= 0.15774E-01 rms(prec ) = 0.31690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5655 2.6777 1.9922 1.3897 1.0021 1.1655 1.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3110.15631969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78394192 PAW double counting = 5762.87204335 -5701.34766998 entropy T*S EENTRO = 0.01346462 eigenvalues EBANDS = -571.00620284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31235103 eV energy without entropy = -90.32581565 energy(sigma->0) = -90.31683924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2086341E-02 (-0.3235234E-03) number of electron 49.9999972 magnetization augmentation part 2.0414116 magnetization Broyden mixing: rms(total) = 0.86443E-02 rms(broyden)= 0.86402E-02 rms(prec ) = 0.20901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6755 3.1950 2.5176 1.8028 1.1006 1.1006 0.9890 1.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3112.75033529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88948621 PAW double counting = 5790.85115522 -5729.33297231 entropy T*S EENTRO = 0.01350067 eigenvalues EBANDS = -568.51366347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31443737 eV energy without entropy = -90.32793804 energy(sigma->0) = -90.31893759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4038295E-02 (-0.2114310E-03) number of electron 49.9999972 magnetization augmentation part 2.0433841 magnetization Broyden mixing: rms(total) = 0.78669E-02 rms(broyden)= 0.78646E-02 rms(prec ) = 0.13010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6880 3.4712 2.3709 2.3709 0.9391 1.1274 1.1274 1.0487 1.0487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3114.32974479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87460857 PAW double counting = 5769.05237883 -5707.51822038 entropy T*S EENTRO = 0.01351592 eigenvalues EBANDS = -566.93940540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31847567 eV energy without entropy = -90.33199159 energy(sigma->0) = -90.32298097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.2587248E-02 (-0.7171728E-04) number of electron 49.9999972 magnetization augmentation part 2.0421423 magnetization Broyden mixing: rms(total) = 0.28629E-02 rms(broyden)= 0.28595E-02 rms(prec ) = 0.66727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8374 5.0931 2.6626 2.1785 1.2742 0.9235 1.1136 1.1136 1.0888 1.0888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.25030754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90056945 PAW double counting = 5779.82296886 -5718.29324927 entropy T*S EENTRO = 0.01349182 eigenvalues EBANDS = -566.04292782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32106291 eV energy without entropy = -90.33455473 energy(sigma->0) = -90.32556019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2643105E-02 (-0.4314217E-04) number of electron 49.9999972 magnetization augmentation part 2.0416940 magnetization Broyden mixing: rms(total) = 0.36884E-02 rms(broyden)= 0.36873E-02 rms(prec ) = 0.54644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8894 5.8882 2.7076 2.3651 1.7544 0.9295 0.9295 1.0961 1.0961 1.0639 1.0639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.64001082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89943717 PAW double counting = 5781.39794707 -5719.86909904 entropy T*S EENTRO = 0.01349345 eigenvalues EBANDS = -565.65386543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32370602 eV energy without entropy = -90.33719947 energy(sigma->0) = -90.32820383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 738 total energy-change (2. order) :-0.1545503E-02 (-0.2702650E-04) number of electron 49.9999972 magnetization augmentation part 2.0417846 magnetization Broyden mixing: rms(total) = 0.18781E-02 rms(broyden)= 0.18766E-02 rms(prec ) = 0.28928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9842 6.6948 3.0711 2.6078 1.9343 1.0848 1.0848 1.1274 1.1274 1.2363 0.9675 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.72685896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89775925 PAW double counting = 5782.88853319 -5721.36022526 entropy T*S EENTRO = 0.01350338 eigenvalues EBANDS = -565.56635471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32525152 eV energy without entropy = -90.33875490 energy(sigma->0) = -90.32975265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8031630E-03 (-0.1225808E-04) number of electron 49.9999972 magnetization augmentation part 2.0422259 magnetization Broyden mixing: rms(total) = 0.15711E-02 rms(broyden)= 0.15705E-02 rms(prec ) = 0.20386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9861 7.0948 3.5113 2.5774 2.0433 1.5354 1.0283 1.0283 1.1175 1.1175 0.9242 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.62331422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89010317 PAW double counting = 5781.03140270 -5719.50237995 entropy T*S EENTRO = 0.01349641 eigenvalues EBANDS = -565.66375440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32605468 eV energy without entropy = -90.33955110 energy(sigma->0) = -90.33055349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.2231035E-03 (-0.2583968E-05) number of electron 49.9999972 magnetization augmentation part 2.0423452 magnetization Broyden mixing: rms(total) = 0.95644E-03 rms(broyden)= 0.95621E-03 rms(prec ) = 0.12320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0447 7.4504 3.8968 2.5402 2.5402 1.6537 1.0902 1.0902 1.1554 1.1554 1.0781 1.0781 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.58636442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88798142 PAW double counting = 5780.29522182 -5718.76596129 entropy T*S EENTRO = 0.01349265 eigenvalues EBANDS = -565.69903955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32627779 eV energy without entropy = -90.33977044 energy(sigma->0) = -90.33077534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1545631E-03 (-0.3060073E-05) number of electron 49.9999972 magnetization augmentation part 2.0421271 magnetization Broyden mixing: rms(total) = 0.34929E-03 rms(broyden)= 0.34852E-03 rms(prec ) = 0.48133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0518 7.6784 4.3509 2.6101 2.5147 1.7161 1.5182 1.0963 1.0963 1.1425 1.1425 0.9306 0.9306 0.9989 0.9989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.58430639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88832948 PAW double counting = 5780.49199770 -5718.96292844 entropy T*S EENTRO = 0.01349154 eigenvalues EBANDS = -565.70140784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32643235 eV energy without entropy = -90.33992390 energy(sigma->0) = -90.33092953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3089103E-04 (-0.3484991E-06) number of electron 49.9999972 magnetization augmentation part 2.0421110 magnetization Broyden mixing: rms(total) = 0.25638E-03 rms(broyden)= 0.25633E-03 rms(prec ) = 0.33328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0434 7.8013 4.5711 2.6739 2.6739 1.8734 1.4701 1.1123 1.1123 1.1782 1.1782 1.1219 1.1219 0.9035 0.9035 0.9555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.58457438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88855791 PAW double counting = 5780.79965434 -5719.27048629 entropy T*S EENTRO = 0.01349178 eigenvalues EBANDS = -565.70149820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32646324 eV energy without entropy = -90.33995503 energy(sigma->0) = -90.33096050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.1684979E-04 (-0.2689188E-06) number of electron 49.9999972 magnetization augmentation part 2.0421275 magnetization Broyden mixing: rms(total) = 0.85774E-04 rms(broyden)= 0.85475E-04 rms(prec ) = 0.11734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0727 7.9521 4.9399 3.0366 2.6441 1.7739 1.7739 1.1157 1.1157 1.1836 1.1836 1.3202 1.3202 0.9804 0.9804 0.9493 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.58390624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88857705 PAW double counting = 5780.57900266 -5719.04975696 entropy T*S EENTRO = 0.01349197 eigenvalues EBANDS = -565.70228016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32648009 eV energy without entropy = -90.33997206 energy(sigma->0) = -90.33097742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6060915E-05 (-0.9017084E-07) number of electron 49.9999972 magnetization augmentation part 2.0421275 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.89324039 -Hartree energ DENC = -3115.58725667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88873983 PAW double counting = 5780.44806556 -5718.91884965 entropy T*S EENTRO = 0.01349144 eigenvalues EBANDS = -565.69906824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32648615 eV energy without entropy = -90.33997759 energy(sigma->0) = -90.33098330 -------------------------------------------------------------------------------------------------------- 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 -79.7301 2 -79.6952 3 -79.7504 4 -79.5628 5 -93.0916 6 -93.0752 7 -93.1391 8 -93.4253 9 -39.6410 10 -39.6815 11 -39.6707 12 -39.6214 13 -39.7342 14 -39.5880 15 -40.5521 16 -39.7836 17 -39.7406 18 -40.7928 E-fermi : -5.6808 XC(G=0): -2.5606 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3144 2.00000 2 -23.8348 2.00000 3 -23.6850 2.00000 4 -23.1664 2.00000 5 -14.2108 2.00000 6 -13.1686 2.00000 7 -12.8688 2.00000 8 -11.0967 2.00000 9 -10.6429 2.00000 10 -9.8913 2.00000 11 -9.6265 2.00000 12 -9.3104 2.00000 13 -9.2181 2.00000 14 -8.8494 2.00000 15 -8.6771 2.00000 16 -8.3779 2.00000 17 -8.1039 2.00000 18 -7.6100 2.00000 19 -7.4446 2.00000 20 -7.1455 2.00000 21 -6.9445 2.00000 22 -6.4423 2.00000 23 -6.2054 2.00131 24 -6.1589 2.00372 25 -5.8397 1.97738 26 -0.0364 0.00000 27 0.2267 0.00000 28 0.4524 0.00000 29 0.5414 0.00000 30 0.7231 0.00000 31 1.1210 0.00000 32 1.3783 0.00000 33 1.4862 0.00000 34 1.5883 0.00000 35 1.6552 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3149 2.00000 2 -23.8352 2.00000 3 -23.6855 2.00000 4 -23.1669 2.00000 5 -14.2110 2.00000 6 -13.1689 2.00000 7 -12.8691 2.00000 8 -11.0972 2.00000 9 -10.6428 2.00000 10 -9.8905 2.00000 11 -9.6270 2.00000 12 -9.3103 2.00000 13 -9.2222 2.00000 14 -8.8497 2.00000 15 -8.6775 2.00000 16 -8.3775 2.00000 17 -8.1035 2.00000 18 -7.6108 2.00000 19 -7.4453 2.00000 20 -7.1470 2.00000 21 -6.9447 2.00000 22 -6.4431 2.00000 23 -6.2065 2.00128 24 -6.1584 2.00376 25 -5.8442 1.98861 26 -0.0205 0.00000 27 0.2957 0.00000 28 0.4460 0.00000 29 0.6969 0.00000 30 0.7275 0.00000 31 1.0311 0.00000 32 1.2837 0.00000 33 1.3856 0.00000 34 1.5517 0.00000 35 1.7317 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3149 2.00000 2 -23.8352 2.00000 3 -23.6855 2.00000 4 -23.1668 2.00000 5 -14.2092 2.00000 6 -13.1703 2.00000 7 -12.8736 2.00000 8 -11.0876 2.00000 9 -10.6213 2.00000 10 -9.9357 2.00000 11 -9.6308 2.00000 12 -9.3294 2.00000 13 -9.2103 2.00000 14 -8.8395 2.00000 15 -8.6829 2.00000 16 -8.3236 2.00000 17 -8.1191 2.00000 18 -7.6115 2.00000 19 -7.4464 2.00000 20 -7.1475 2.00000 21 -6.9331 2.00000 22 -6.4710 2.00000 23 -6.1990 2.00153 24 -6.1600 2.00364 25 -5.8493 2.00039 26 0.0686 0.00000 27 0.2596 0.00000 28 0.4309 0.00000 29 0.5163 0.00000 30 0.9218 0.00000 31 1.0407 0.00000 32 1.1879 0.00000 33 1.4188 0.00000 34 1.6639 0.00000 35 1.7873 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3149 2.00000 2 -23.8352 2.00000 3 -23.6855 2.00000 4 -23.1668 2.00000 5 -14.2109 2.00000 6 -13.1689 2.00000 7 -12.8691 2.00000 8 -11.0973 2.00000 9 -10.6433 2.00000 10 -9.8916 2.00000 11 -9.6271 2.00000 12 -9.3108 2.00000 13 -9.2185 2.00000 14 -8.8494 2.00000 15 -8.6776 2.00000 16 -8.3786 2.00000 17 -8.1043 2.00000 18 -7.6111 2.00000 19 -7.4450 2.00000 20 -7.1459 2.00000 21 -6.9448 2.00000 22 -6.4437 2.00000 23 -6.2067 2.00127 24 -6.1591 2.00371 25 -5.8418 1.98262 26 0.0195 0.00000 27 0.2448 0.00000 28 0.5403 0.00000 29 0.6174 0.00000 30 0.6719 0.00000 31 0.8100 0.00000 32 1.2944 0.00000 33 1.4696 0.00000 34 1.6603 0.00000 35 1.7306 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3148 2.00000 2 -23.8351 2.00000 3 -23.6855 2.00000 4 -23.1669 2.00000 5 -14.2091 2.00000 6 -13.1703 2.00000 7 -12.8738 2.00000 8 -11.0874 2.00000 9 -10.6207 2.00000 10 -9.9344 2.00000 11 -9.6308 2.00000 12 -9.3291 2.00000 13 -9.2140 2.00000 14 -8.8392 2.00000 15 -8.6829 2.00000 16 -8.3229 2.00000 17 -8.1180 2.00000 18 -7.6114 2.00000 19 -7.4465 2.00000 20 -7.1479 2.00000 21 -6.9329 2.00000 22 -6.4707 2.00000 23 -6.1993 2.00152 24 -6.1590 2.00372 25 -5.8529 2.00793 26 0.0790 0.00000 27 0.2953 0.00000 28 0.5018 0.00000 29 0.6258 0.00000 30 0.9416 0.00000 31 1.1018 0.00000 32 1.1294 0.00000 33 1.3862 0.00000 34 1.5263 0.00000 35 1.6272 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3149 2.00000 2 -23.8352 2.00000 3 -23.6855 2.00000 4 -23.1667 2.00000 5 -14.2091 2.00000 6 -13.1702 2.00000 7 -12.8737 2.00000 8 -11.0874 2.00000 9 -10.6213 2.00000 10 -9.9356 2.00000 11 -9.6310 2.00000 12 -9.3294 2.00000 13 -9.2103 2.00000 14 -8.8391 2.00000 15 -8.6830 2.00000 16 -8.3238 2.00000 17 -8.1191 2.00000 18 -7.6115 2.00000 19 -7.4463 2.00000 20 -7.1469 2.00000 21 -6.9329 2.00000 22 -6.4716 2.00000 23 -6.1996 2.00151 24 -6.1595 2.00367 25 -5.8501 2.00219 26 0.1066 0.00000 27 0.2399 0.00000 28 0.4839 0.00000 29 0.6297 0.00000 30 0.8794 0.00000 31 0.9918 0.00000 32 1.2197 0.00000 33 1.3473 0.00000 34 1.5962 0.00000 35 1.6312 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3148 2.00000 2 -23.8352 2.00000 3 -23.6855 2.00000 4 -23.1668 2.00000 5 -14.2110 2.00000 6 -13.1688 2.00000 7 -12.8692 2.00000 8 -11.0972 2.00000 9 -10.6427 2.00000 10 -9.8904 2.00000 11 -9.6271 2.00000 12 -9.3104 2.00000 13 -9.2221 2.00000 14 -8.8493 2.00000 15 -8.6778 2.00000 16 -8.3776 2.00000 17 -8.1034 2.00000 18 -7.6108 2.00000 19 -7.4448 2.00000 20 -7.1466 2.00000 21 -6.9446 2.00000 22 -6.4433 2.00000 23 -6.2069 2.00126 24 -6.1580 2.00380 25 -5.8452 1.99107 26 -0.0065 0.00000 27 0.2835 0.00000 28 0.5273 0.00000 29 0.7177 0.00000 30 0.8784 0.00000 31 0.9401 0.00000 32 1.2221 0.00000 33 1.3683 0.00000 34 1.4006 0.00000 35 1.7487 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3145 2.00000 2 -23.8348 2.00000 3 -23.6850 2.00000 4 -23.1665 2.00000 5 -14.2090 2.00000 6 -13.1701 2.00000 7 -12.8736 2.00000 8 -11.0870 2.00000 9 -10.6204 2.00000 10 -9.9341 2.00000 11 -9.6307 2.00000 12 -9.3287 2.00000 13 -9.2138 2.00000 14 -8.8386 2.00000 15 -8.6827 2.00000 16 -8.3224 2.00000 17 -8.1176 2.00000 18 -7.6108 2.00000 19 -7.4455 2.00000 20 -7.1469 2.00000 21 -6.9322 2.00000 22 -6.4704 2.00000 23 -6.1994 2.00151 24 -6.1577 2.00382 25 -5.8533 2.00879 26 0.0781 0.00000 27 0.2784 0.00000 28 0.5802 0.00000 29 0.6613 0.00000 30 1.0319 0.00000 31 1.1683 0.00000 32 1.2598 0.00000 33 1.2906 0.00000 34 1.4039 0.00000 35 1.5718 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.687 -16.771 -0.036 -0.020 0.006 0.046 0.025 -0.007 -16.771 20.580 0.046 0.025 -0.008 -0.058 -0.032 0.010 -0.036 0.046 -10.261 0.011 -0.049 12.676 -0.015 0.065 -0.020 0.025 0.011 -10.246 0.051 -0.015 12.656 -0.068 0.006 -0.008 -0.049 0.051 -10.362 0.065 -0.068 12.811 0.046 -0.058 12.676 -0.015 0.065 -15.580 0.020 -0.087 0.025 -0.032 -0.015 12.656 -0.068 0.020 -15.553 0.091 -0.007 0.010 0.065 -0.068 12.811 -0.087 0.091 -15.761 total augmentation occupancy for first ion, spin component: 1 3.021 0.579 0.128 0.071 -0.021 0.052 0.029 -0.008 0.579 0.141 0.118 0.065 -0.020 0.024 0.013 -0.004 0.128 0.118 2.278 -0.029 0.102 0.287 -0.017 0.067 0.071 0.065 -0.029 2.270 -0.094 -0.017 0.270 -0.068 -0.021 -0.020 0.102 -0.094 2.489 0.067 -0.068 0.426 0.052 0.024 0.287 -0.017 0.067 0.041 -0.005 0.019 0.029 0.013 -0.017 0.270 -0.068 -0.005 0.037 -0.019 -0.008 -0.004 0.067 -0.068 0.426 0.019 -0.019 0.081 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 469.29599 1279.85360 -601.25848 -28.71791 -89.99297 -562.16764 Hartree 1101.57065 1714.45854 299.55852 -31.22050 -63.23683 -372.46852 E(xc) -204.23667 -203.81027 -205.03118 -0.01854 0.03039 -0.45138 Local -2143.54088 -3553.07542 -293.29274 60.78232 153.26518 919.83466 n-local 15.61252 14.61506 15.64075 1.94101 -1.43974 0.33069 augment 7.13933 6.89373 7.94841 -0.26348 0.15538 0.46950 Kinetic 740.01468 735.43381 766.35952 -5.20509 1.91831 15.99079 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.6113242 1.9021090 -2.5421529 -2.7021902 0.6997192 1.5381038 in kB -10.5925138 3.0475159 -4.0729798 -4.3293879 1.1210743 2.4643150 external PRESSURE = -3.8726592 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.518E+02 0.186E+03 0.730E+02 0.543E+02 -.200E+03 -.811E+02 -.251E+01 0.148E+02 0.803E+01 0.495E-04 -.418E-03 -.104E-03 -.190E+03 -.671E+02 -.973E+01 0.203E+03 0.736E+02 0.237E+02 -.135E+02 -.672E+01 -.140E+02 -.295E-04 0.130E-03 -.660E-04 0.136E+03 0.702E+02 -.162E+03 -.145E+03 -.762E+02 0.178E+03 0.891E+01 0.600E+01 -.162E+02 -.139E-03 -.126E-04 0.183E-03 0.147E+03 -.116E+03 0.984E+02 -.163E+03 0.121E+03 -.118E+03 0.171E+02 -.531E+01 0.192E+02 -.109E-03 0.249E-03 -.974E-04 0.976E+02 0.155E+03 -.375E+01 -.996E+02 -.159E+03 0.421E+01 0.213E+01 0.315E+01 -.464E+00 0.569E-04 -.822E-04 0.306E-04 -.166E+03 0.783E+02 0.611E+02 0.170E+03 -.786E+02 -.619E+02 -.299E+01 0.190E+00 0.796E+00 -.418E-04 -.267E-03 -.416E-04 0.938E+02 -.914E+02 -.139E+03 -.930E+02 0.933E+02 0.143E+03 -.628E+00 -.169E+01 -.341E+01 0.911E-05 0.758E-04 -.238E-04 -.491E+02 -.153E+03 0.860E+02 0.549E+02 0.153E+03 -.909E+02 -.642E+01 -.871E+00 0.496E+01 -.268E-03 0.225E-03 -.517E-04 0.638E+01 0.411E+02 -.326E+02 -.617E+01 -.438E+02 0.350E+02 -.179E+00 0.242E+01 -.221E+01 -.202E-07 -.594E-04 0.278E-04 0.389E+02 0.236E+02 0.315E+02 -.412E+02 -.243E+02 -.339E+02 0.217E+01 0.703E+00 0.228E+01 -.461E-06 -.286E-04 -.156E-04 -.268E+02 0.125E+02 0.483E+02 0.277E+02 -.129E+02 -.514E+02 -.895E+00 0.254E+00 0.305E+01 0.145E-04 -.323E-04 -.560E-04 -.449E+02 0.191E+02 -.233E+02 0.473E+02 -.200E+02 0.254E+02 -.232E+01 0.845E+00 -.207E+01 0.307E-04 -.234E-04 0.247E-04 0.450E+02 -.174E+02 -.263E+02 -.478E+02 0.182E+02 0.270E+02 0.285E+01 -.571E+00 -.118E+01 -.793E-05 0.976E-05 0.443E-04 -.170E+02 -.246E+02 -.494E+02 0.192E+02 0.257E+02 0.517E+02 -.214E+01 -.127E+01 -.195E+01 -.223E-07 0.430E-04 0.526E-04 -.117E+02 -.372E+02 -.727E+01 0.148E+02 0.399E+02 0.830E+01 -.378E+01 -.238E+01 -.123E+01 0.486E-05 0.289E-04 0.684E-05 -.217E+01 -.195E+02 0.528E+02 0.167E+01 0.199E+02 -.560E+02 0.305E+00 -.523E+00 0.316E+01 -.107E-04 0.482E-04 -.444E-04 -.349E+02 -.396E+02 -.384E+01 0.363E+02 0.418E+02 0.501E+01 -.222E+01 -.196E+01 -.724E+00 -.360E-04 0.606E-04 -.183E-04 0.304E+02 -.289E+02 0.722E+01 -.337E+02 0.276E+02 -.810E+01 0.405E+01 0.229E+01 0.108E+01 0.512E-05 -.456E-05 0.560E-05 ----------------------------------------------------------------------------------------------- 0.340E-01 -.941E+01 0.894E+00 0.497E-13 0.391E-13 0.551E-13 -.189E-01 0.940E+01 -.905E+00 -.471E-03 -.590E-04 -.143E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74426 2.34013 4.92516 -0.076566 0.001182 -0.102994 5.79709 4.84346 4.91467 -0.088198 -0.224473 -0.077256 2.84451 3.51679 6.47775 0.080074 0.004421 -0.036114 3.28509 5.78255 5.03036 1.074820 -0.269144 -0.186267 3.27725 2.17659 5.64373 0.136684 -0.117824 -0.011655 6.07181 3.25383 4.63766 0.185447 -0.048510 0.025429 2.83275 5.15324 6.50350 0.144384 0.152214 0.139181 4.90210 6.15170 4.49162 -0.604092 -0.469716 0.048303 3.35867 1.08905 6.62894 0.032743 -0.259171 0.186419 2.27972 1.86473 4.59527 -0.096084 0.064649 -0.117056 6.48253 3.12002 3.21669 -0.030548 -0.170035 -0.058701 7.13906 2.85543 5.58418 0.090656 -0.096702 0.012628 1.46338 5.46559 7.02199 0.095131 0.267561 -0.461348 3.84152 5.73175 7.42524 0.092394 -0.179165 0.318350 3.88608 8.10362 5.22975 -0.751770 0.326984 -0.208549 4.74347 6.37383 3.03552 -0.197368 -0.145697 -0.115436 5.92065 7.18258 4.91007 -0.808749 0.187003 0.445126 3.23093 7.72027 5.03849 0.721041 0.976424 0.199941 ----------------------------------------------------------------------------------- total drift: 0.014640 -0.006734 -0.011045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3264861529 eV energy without entropy= -90.3399775908 energy(sigma->0) = -90.33098330 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.219 2 1.239 2.976 0.005 4.220 3 1.237 2.978 0.005 4.220 4 1.247 2.921 0.006 4.174 5 0.674 0.965 0.313 1.952 6 0.674 0.965 0.314 1.953 7 0.672 0.957 0.301 1.930 8 0.671 0.916 0.270 1.857 9 0.155 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.150 0.001 0.000 0.151 14 0.154 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.149 0.001 0.000 0.149 18 0.149 0.001 0.000 0.151 -------------------------------------------------- tot 9.17 15.67 1.22 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 157.704 User time (sec): 156.912 System time (sec): 0.792 Elapsed time (sec): 157.873 Maximum memory used (kb): 891044. Average memory used (kb): N/A Minor page faults: 148024 Major page faults: 0 Voluntary context switches: 2475