./iterations/neb0_image01_iter50_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
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 2024.09.20 01:44:45
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.299 0.749 0.545- 5 1.58 4 1.58 6 1.58 3 1.72
2 0.286 0.428 0.540- 7 1.58 8 1.58 10 1.59 3 1.72
3 0.353 0.586 0.531- 9 1.44 2 1.72 1 1.72
4 0.316 0.825 0.407- 1 1.58
5 0.385 0.827 0.653- 1 1.58
6 0.147 0.745 0.588- 1 1.58
7 0.145 0.451 0.608- 2 1.58
8 0.374 0.330 0.630- 2 1.58
9 0.489 0.593 0.483- 3 1.44
10 0.264 0.358 0.399- 2 1.59
11 0.529 0.346 0.386- 12 1.42
12 0.637 0.334 0.477- 11 1.42
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)
0.299443930 0.749412320 0.545191850
0.286378720 0.427707670 0.540215740
0.352940680 0.586242710 0.530859180
0.315547000 0.825195690 0.407244950
0.385212830 0.826590770 0.653352810
0.147274630 0.744899780 0.588332570
0.145302540 0.451380970 0.607534850
0.373568990 0.330218320 0.629734650
0.488693970 0.593345580 0.482756710
0.264427150 0.357606360 0.399486560
0.528668710 0.345753490 0.385522740
0.636944570 0.334398130 0.477038130
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.29944393 0.74941232 0.54519185
0.28637872 0.42770767 0.54021574
0.35294068 0.58624271 0.53085918
0.31554700 0.82519569 0.40724495
0.38521283 0.82659077 0.65335281
0.14727463 0.74489978 0.58833257
0.14530254 0.45138097 0.60753485
0.37356899 0.33021832 0.62973465
0.48869397 0.59334558 0.48275671
0.26442715 0.35760636 0.39948656
0.52866871 0.34575349 0.38552274
0.63694457 0.33439813 0.47703813
position of ions in cartesian coordinates (Angst):
2.99443930 7.49412320 5.45191850
2.86378720 4.27707670 5.40215740
3.52940680 5.86242710 5.30859180
3.15547000 8.25195690 4.07244950
3.85212830 8.26590770 6.53352810
1.47274630 7.44899780 5.88332570
1.45302540 4.51380970 6.07534850
3.73568990 3.30218320 6.29734650
4.88693970 5.93345580 4.82756710
2.64427150 3.57606360 3.99486560
5.28668710 3.45753490 3.85522740
6.36944570 3.34398130 4.77038130
--------------------------------------------------------------------------------------------------------
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 241674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1626. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2292
Maximum index for augmentation-charges 4065 (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 : 896
total energy-change (2. order) : 0.8047642E+03 (-0.2578511E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7139.14927313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47467813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00350031
eigenvalues EBANDS = -442.45160294
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.76415181 eV
energy without entropy = 804.76765212 energy(sigma->0) = 804.76531858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6964622E+03 (-0.6799160E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7139.14927313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47467813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00333878
eigenvalues EBANDS = -1138.92060791
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.30198593 eV
energy without entropy = 108.29864715 energy(sigma->0) = 108.30087300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1682351E+03 (-0.1678040E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7139.14927313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47467813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00908294
eigenvalues EBANDS = -1307.16146906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93313107 eV
energy without entropy = -59.94221400 energy(sigma->0) = -59.93615871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5069190E+01 (-0.5049595E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7139.14927313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47467813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02720457
eigenvalues EBANDS = -1312.24878094
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.00232131 eV
energy without entropy = -65.02952588 energy(sigma->0) = -65.01138950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6142478E-01 (-0.6123709E-01)
number of electron 75.9999650 magnetization
augmentation part 11.8931314 magnetization
Broyden mixing:
rms(total) = 0.20681E+01 rms(broyden)= 0.20590E+01
rms(prec ) = 0.23506E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7139.14927313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.47467813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02720287
eigenvalues EBANDS = -1312.31020402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.06374609 eV
energy without entropy = -65.09094896 energy(sigma->0) = -65.07281371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5085255E+01 (-0.1763880E+01)
number of electron 75.9999669 magnetization
augmentation part 11.2050225 magnetization
Broyden mixing:
rms(total) = 0.11025E+01 rms(broyden)= 0.11018E+01
rms(prec ) = 0.11643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
1.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7227.12915755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39508155
PAW double counting = 6535.83980185 -6549.98541908
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1222.92287960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97849135 eV
energy without entropy = -59.99008763 energy(sigma->0) = -59.98235678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2932730E+00 (-0.1056772E+00)
number of electron 75.9999669 magnetization
augmentation part 11.1574080 magnetization
Broyden mixing:
rms(total) = 0.41801E+00 rms(broyden)= 0.41794E+00
rms(prec ) = 0.45162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
1.0751 1.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7241.97545960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45783794
PAW double counting = 8080.78590755 -8093.89795272
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1209.87963304
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68521830 eV
energy without entropy = -59.69681467 energy(sigma->0) = -59.68908375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1045095E-01 (-0.1625289E-01)
number of electron 75.9999669 magnetization
augmentation part 11.1597034 magnetization
Broyden mixing:
rms(total) = 0.13101E+00 rms(broyden)= 0.13099E+00
rms(prec ) = 0.14707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.3355 1.1368 1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7248.90376388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92417563
PAW double counting = 8909.53135199 -8922.00769259
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1204.04292006
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67476735 eV
energy without entropy = -59.68636372 energy(sigma->0) = -59.67863281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7597973E-02 (-0.2444407E-02)
number of electron 75.9999669 magnetization
augmentation part 11.1600721 magnetization
Broyden mixing:
rms(total) = 0.35216E-01 rms(broyden)= 0.35143E-01
rms(prec ) = 0.42116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
2.4065 1.4502 1.0200 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7253.45280817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19857503
PAW double counting = 9200.09336669 -9212.31602108
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1200.02955936
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68236532 eV
energy without entropy = -59.69396170 energy(sigma->0) = -59.68623078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1577811E-02 (-0.4848913E-03)
number of electron 75.9999669 magnetization
augmentation part 11.1581135 magnetization
Broyden mixing:
rms(total) = 0.19721E-01 rms(broyden)= 0.19719E-01
rms(prec ) = 0.24643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.4164 1.7674 1.0074 1.0074 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7254.59499671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24470649
PAW double counting = 9189.98706586 -9202.19148143
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1198.95331891
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68394313 eV
energy without entropy = -59.69553952 energy(sigma->0) = -59.68780859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1623104E-02 (-0.1775719E-03)
number of electron 75.9999669 magnetization
augmentation part 11.1581121 magnetization
Broyden mixing:
rms(total) = 0.74006E-02 rms(broyden)= 0.73858E-02
rms(prec ) = 0.11778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.3320 2.3320 1.1931 1.0277 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7255.33930646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26062272
PAW double counting = 9162.27533026 -9174.47190361
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1198.23439073
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68556624 eV
energy without entropy = -59.69716262 energy(sigma->0) = -59.68943170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1370743E-02 (-0.3647554E-04)
number of electron 75.9999669 magnetization
augmentation part 11.1580231 magnetization
Broyden mixing:
rms(total) = 0.27400E-02 rms(broyden)= 0.27359E-02
rms(prec ) = 0.64218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.8225 2.4585 1.4645 1.1247 1.0024 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7255.95291034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27410657
PAW double counting = 9148.56901408 -9160.76401920
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1197.63720967
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68693698 eV
energy without entropy = -59.69853337 energy(sigma->0) = -59.69080244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1155757E-02 (-0.1247135E-04)
number of electron 75.9999669 magnetization
augmentation part 11.1577922 magnetization
Broyden mixing:
rms(total) = 0.22349E-02 rms(broyden)= 0.22342E-02
rms(prec ) = 0.42624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.7539 2.3434 1.8774 1.1653 1.0081 1.0081 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7256.47203324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28368386
PAW double counting = 9142.96790464 -9155.16210198
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1197.12962759
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68809274 eV
energy without entropy = -59.69968912 energy(sigma->0) = -59.69195820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7021434E-03 (-0.5025499E-05)
number of electron 75.9999669 magnetization
augmentation part 11.1577203 magnetization
Broyden mixing:
rms(total) = 0.10264E-02 rms(broyden)= 0.10256E-02
rms(prec ) = 0.27022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.9644 2.3299 2.3299 1.3021 0.9639 0.9639 1.0687 1.0687 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7256.72404690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28622519
PAW double counting = 9147.32008694 -9159.51353217
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.88160953
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68879488 eV
energy without entropy = -59.70039127 energy(sigma->0) = -59.69266034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5783736E-03 (-0.5185768E-05)
number of electron 75.9999669 magnetization
augmentation part 11.1577946 magnetization
Broyden mixing:
rms(total) = 0.71021E-03 rms(broyden)= 0.70914E-03
rms(prec ) = 0.14768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
3.9953 2.6014 2.2350 1.7229 0.9600 0.9600 1.1343 1.0357 1.0357 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7257.01424882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28795450
PAW double counting = 9148.33471553 -9160.52749466
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.59438138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68937325 eV
energy without entropy = -59.70096964 energy(sigma->0) = -59.69323872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.1658678E-03 (-0.1645285E-05)
number of electron 75.9999669 magnetization
augmentation part 11.1577900 magnetization
Broyden mixing:
rms(total) = 0.40676E-03 rms(broyden)= 0.40625E-03
rms(prec ) = 0.88197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
5.0221 2.8849 2.4317 1.8402 0.9576 0.9576 1.1648 1.1648 1.0917 0.9681
0.7639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7257.14018205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28849530
PAW double counting = 9148.19420792 -9160.38718493
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.46895695
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68953912 eV
energy without entropy = -59.70113551 energy(sigma->0) = -59.69340458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1295001E-03 (-0.8693936E-06)
number of electron 75.9999669 magnetization
augmentation part 11.1577528 magnetization
Broyden mixing:
rms(total) = 0.34822E-03 rms(broyden)= 0.34804E-03
rms(prec ) = 0.55352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
5.7142 2.7678 2.4155 2.0463 1.4407 1.3305 0.9564 0.9564 1.0204 1.0204
0.9923 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7257.19149509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28865049
PAW double counting = 9149.15337509 -9161.34658674
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.41769396
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68966862 eV
energy without entropy = -59.70126501 energy(sigma->0) = -59.69353408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.6808508E-04 (-0.3355471E-06)
number of electron 75.9999669 magnetization
augmentation part 11.1577475 magnetization
Broyden mixing:
rms(total) = 0.12067E-03 rms(broyden)= 0.12060E-03
rms(prec ) = 0.27652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
6.9286 3.4476 2.7414 2.4602 1.7333 0.9569 0.9569 1.2122 1.2122 1.0874
0.9763 0.9763 0.7940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7257.20726614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28869591
PAW double counting = 9148.25874993 -9160.45211249
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.40188549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68973671 eV
energy without entropy = -59.70133310 energy(sigma->0) = -59.69360217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4421475E-04 (-0.3009408E-06)
number of electron 75.9999669 magnetization
augmentation part 11.1577589 magnetization
Broyden mixing:
rms(total) = 0.11959E-03 rms(broyden)= 0.11955E-03
rms(prec ) = 0.15509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
7.0522 3.5994 2.6167 2.3974 1.8569 1.2477 1.2477 0.9589 0.9589 1.0579
1.0579 1.0148 0.8354 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7257.21194133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28845846
PAW double counting = 9147.99772896 -9160.19102324
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.39708536
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68978092 eV
energy without entropy = -59.70137731 energy(sigma->0) = -59.69364638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6737613E-05 (-0.5242370E-07)
number of electron 75.9999669 magnetization
augmentation part 11.1577589 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1638.07998141
-Hartree energ DENC = -7257.21300869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28848118
PAW double counting = 9148.22541789 -9160.41867534
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.39608428
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68978766 eV
energy without entropy = -59.70138405 energy(sigma->0) = -59.69365312
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6630 2 -95.7060 3 -75.1316 4 -85.6774 5 -85.6753
6 -85.8234 7 -85.8038 8 -85.6938 9 -86.1907 10 -85.7139
11 -87.3325 12 -87.2214
E-fermi : -6.4383 XC(G=0): -2.2044 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0960 2.00000
2 -30.6461 2.00000
3 -30.3895 2.00000
4 -30.3390 2.00000
5 -29.7668 2.00000
6 -29.7310 2.00000
7 -29.6568 2.00000
8 -29.6389 2.00000
9 -26.9354 2.00000
10 -20.6933 2.00000
11 -14.7419 2.00000
12 -14.5913 2.00000
13 -13.9501 2.00000
14 -12.9948 2.00000
15 -12.6274 2.00000
16 -12.1702 2.00000
17 -12.1102 2.00000
18 -12.0187 2.00000
19 -11.9727 2.00000
20 -11.9102 2.00000
21 -11.8400 2.00000
22 -10.9544 2.00000
23 -10.7624 2.00000
24 -10.6620 2.00000
25 -10.6381 2.00000
26 -10.6093 2.00000
27 -10.5794 2.00000
28 -10.4872 2.00000
29 -10.1880 2.00000
30 -9.9887 2.00000
31 -9.8955 2.00000
32 -9.8621 2.00000
33 -9.5965 2.00000
34 -9.5697 2.00000
35 -8.7819 2.00000
36 -8.6046 2.00000
37 -8.5547 2.00000
38 -6.6057 1.99788
39 -5.2433 -0.00000
40 -2.3566 -0.00000
41 -0.6196 0.00000
42 0.8170 0.00000
43 1.0450 0.00000
44 1.3553 0.00000
45 1.4478 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0974 2.00000
2 -30.6474 2.00000
3 -30.3907 2.00000
4 -30.3404 2.00000
5 -29.7680 2.00000
6 -29.7325 2.00000
7 -29.6581 2.00000
8 -29.6402 2.00000
9 -26.9369 2.00000
10 -20.6937 2.00000
11 -14.7423 2.00000
12 -14.5923 2.00000
13 -13.9510 2.00000
14 -12.9959 2.00000
15 -12.6284 2.00000
16 -12.1712 2.00000
17 -12.1113 2.00000
18 -12.0199 2.00000
19 -11.9735 2.00000
20 -11.9115 2.00000
21 -11.8414 2.00000
22 -10.9557 2.00000
23 -10.7638 2.00000
24 -10.6635 2.00000
25 -10.6397 2.00000
26 -10.6105 2.00000
27 -10.5806 2.00000
28 -10.4882 2.00000
29 -10.1896 2.00000
30 -9.9898 2.00000
31 -9.8972 2.00000
32 -9.8636 2.00000
33 -9.5982 2.00000
34 -9.5713 2.00000
35 -8.7837 2.00000
36 -8.6069 2.00000
37 -8.5569 2.00000
38 -6.6071 2.00092
39 -5.2475 -0.00000
40 -2.3644 -0.00000
41 -0.5516 0.00000
42 0.7068 0.00000
43 0.8974 0.00000
44 1.4406 0.00000
45 1.4974 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0976 2.00000
2 -30.6473 2.00000
3 -30.3906 2.00000
4 -30.3401 2.00000
5 -29.7680 2.00000
6 -29.7327 2.00000
7 -29.6581 2.00000
8 -29.6404 2.00000
9 -26.9365 2.00000
10 -20.6937 2.00000
11 -14.7425 2.00000
12 -14.5920 2.00000
13 -13.9506 2.00000
14 -12.9955 2.00000
15 -12.6286 2.00000
16 -12.1710 2.00000
17 -12.1098 2.00000
18 -12.0200 2.00000
19 -11.9751 2.00000
20 -11.9121 2.00000
21 -11.8413 2.00000
22 -10.9556 2.00000
23 -10.7605 2.00000
24 -10.6628 2.00000
25 -10.6350 2.00000
26 -10.6111 2.00000
27 -10.5848 2.00000
28 -10.4908 2.00000
29 -10.1898 2.00000
30 -9.9911 2.00000
31 -9.8977 2.00000
32 -9.8629 2.00000
33 -9.5977 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
19.844 27.695 0.006 0.001 -0.001 0.012 0.001 -0.002
27.695 38.657 0.009 0.001 -0.001 0.017 0.001 -0.002
0.006 0.009 4.377 -0.000 0.001 8.168 -0.001 0.002
0.001 0.001 -0.000 4.379 -0.001 -0.001 8.172 -0.001
-0.001 -0.001 0.001 -0.001 4.381 0.002 -0.001 8.175
0.012 0.017 8.168 -0.001 0.002 15.251 -0.001 0.003
0.001 0.001 -0.001 8.172 -0.001 -0.001 15.258 -0.002
-0.002 -0.002 0.002 -0.001 8.175 0.003 -0.002 15.263
total augmentation occupancy for first ion, spin component: 1
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0.917 -0.690 5.696 -0.103 0.423 -1.827 0.050 -0.199
0.106 -0.077 -0.103 6.320 0.024 0.050 -2.165 -0.007
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0.169 -0.117 -0.199 -0.007 -2.148 0.090 0.003 0.769
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 1023.63573 1860.24209 -1245.80277 -328.47328 181.99509 -329.74067
Hartree 2711.63089 3758.60492 786.97997 -272.93492 161.27865 -314.26761
E(xc) -407.64568 -408.54316 -408.36898 -0.04210 0.00434 -0.06043
Local -4779.39734 -6750.88133 -637.07774 597.68214 -346.42606 660.65126
n-local -300.50536 -308.71715 -309.06119 -0.20227 -0.39283 3.03911
augment 143.95458 157.92544 150.30275 0.64248 0.69719 -4.51705
Kinetic 1578.84049 1660.18879 1632.13791 2.87677 3.04531 -15.09271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4080427 -11.1017412 -10.8114224 -0.4512022 0.2016834 0.0118844
in kB -15.0733528 -17.7869581 -17.3218158 -0.7229060 0.3231325 0.0190409
external PRESSURE = -16.7273756 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
-----------------------------------------------------------------------------------------------
0.226E+02 -.547E+02 -.134E+02 -.225E+02 0.530E+02 0.132E+02 -.104E+00 0.161E+01 0.146E+00 0.520E-04 -.127E-03 -.379E-04
0.474E+02 0.255E+02 -.212E+02 -.479E+02 -.239E+02 0.218E+02 0.618E+00 -.170E+01 -.565E+00 0.193E-05 0.148E-03 -.133E-03
0.657E+02 -.250E+02 -.528E+02 -.779E+02 0.245E+02 0.601E+02 0.122E+02 0.624E+00 -.729E+01 -.315E-03 0.326E-04 0.371E-04
0.108E+02 -.231E+03 0.335E+03 -.559E+01 0.255E+03 -.379E+03 -.523E+01 -.238E+02 0.437E+02 -.439E-04 -.824E-04 0.284E-03
-.171E+03 -.226E+03 -.297E+03 0.198E+03 0.250E+03 0.332E+03 -.273E+02 -.243E+02 -.343E+02 -.638E-04 -.249E-03 -.493E-03
0.374E+03 -.125E+03 -.117E+03 -.422E+03 0.123E+03 0.131E+03 0.483E+02 0.124E+01 -.137E+02 0.379E-03 -.558E-03 -.214E-03
0.370E+03 0.655E+02 -.193E+03 -.415E+03 -.584E+02 0.214E+03 0.447E+02 -.708E+01 -.213E+02 0.219E-03 0.506E-03 -.179E-03
-.904E+02 0.256E+03 -.322E+03 0.118E+03 -.286E+03 0.350E+03 -.274E+02 0.308E+02 -.283E+02 -.170E-03 0.363E-03 -.283E-03
-.396E+03 -.127E+03 0.114E+03 0.439E+03 0.128E+03 -.129E+03 -.422E+02 -.140E+01 0.146E+02 0.101E-02 0.132E-03 -.259E-03
0.193E+03 0.193E+03 0.342E+03 -.200E+03 -.215E+03 -.386E+03 0.712E+01 0.219E+02 0.437E+02 -.106E-03 0.242E-03 -.876E-04
-.948E+01 0.120E+03 0.373E+03 -.173E+02 -.118E+03 -.398E+03 0.269E+02 -.223E+01 0.247E+02 -.458E-03 0.269E-03 -.506E-03
-.425E+03 0.129E+03 -.145E+03 0.454E+03 -.133E+03 0.169E+03 -.283E+02 0.308E+01 -.239E+02 0.626E-03 0.462E-03 0.388E-03
-----------------------------------------------------------------------------------------------
-.925E+01 0.122E+01 0.261E+01 0.000E+00 -.853E-13 -.227E-12 0.927E+01 -.120E+01 -.262E+01 0.113E-02 0.114E-02 -.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99444 7.49412 5.45192 -0.016454 -0.107142 0.004037
2.86379 4.27708 5.40216 0.088407 -0.091442 0.022644
3.52941 5.86243 5.30859 -0.064389 0.077534 -0.005168
3.15547 8.25196 4.07245 -0.005427 0.108823 -0.059528
3.85213 8.26591 6.53353 0.026527 0.102216 0.060701
1.47275 7.44900 5.88333 -0.052491 0.034885 0.020504
1.45303 4.51381 6.07535 -0.199056 0.000964 0.085070
3.73569 3.30218 6.29735 -0.007847 0.067185 -0.031886
4.88694 5.93346 4.82757 0.042448 -0.068992 0.018894
2.64427 3.57606 3.99487 -0.026594 0.040702 -0.019896
5.28669 3.45753 3.85523 0.097070 -0.152223 -0.111639
6.36945 3.34398 4.77038 0.117804 -0.012511 0.016266
-----------------------------------------------------------------------------------
total drift: 0.021055 0.017797 -0.014279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6897876592 eV
energy without entropy= -59.7013840485 energy(sigma->0) = -59.69365312
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.627 0.962 0.516 2.105
2 0.625 0.959 0.512 2.095
3 0.977 2.103 0.020 3.100
4 1.475 3.750 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.749 0.006 5.230
7 1.475 3.751 0.006 5.232
8 1.475 3.749 0.006 5.230
9 1.492 3.641 0.010 5.143
10 1.475 3.749 0.006 5.230
11 1.510 3.542 0.011 5.062
12 1.510 3.537 0.011 5.057
--------------------------------------------------
tot 15.59 37.24 1.12 53.95
total amount of memory used by VASP MPI-rank0 241674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1626. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 172.333
User time (sec): 171.445
System time (sec): 0.888
Elapsed time (sec): 172.699
Maximum memory used (kb): 903340.
Average memory used (kb): N/A
Minor page faults: 153126
Major page faults: 0
Voluntary context switches: 4724