./iterations/neb0_image07_iter55_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 02:03:24
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 0.307 0.763 0.532- 6 1.57 4 1.57 5 1.58 3 1.91
2 0.349 0.338 0.523- 8 1.59 10 1.60 7 1.65 12 1.66 11 2.02
3 0.420 0.609 0.535- 9 1.38 11 1.64 1 1.91
4 0.314 0.841 0.396- 1 1.57
5 0.379 0.843 0.648- 1 1.58
6 0.158 0.736 0.571- 1 1.57
7 0.246 0.450 0.587- 2 1.65
8 0.336 0.232 0.641- 2 1.59
9 0.538 0.665 0.492- 3 1.38
10 0.262 0.281 0.401- 2 1.60
11 0.401 0.500 0.414- 3 1.64 2 2.02
12 0.513 0.317 0.506- 2 1.66
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)
0.307304550 0.762777530 0.532291630
0.348577880 0.337961460 0.522731620
0.419844840 0.608867640 0.534574260
0.314266660 0.841067670 0.396464470
0.379121360 0.842648350 0.648172350
0.157872380 0.735656520 0.571335250
0.246373330 0.449670280 0.587370300
0.336453270 0.231966630 0.640735180
0.538455600 0.664534180 0.492471130
0.261806740 0.280967790 0.400920980
0.401437290 0.499922520 0.413942310
0.512889850 0.316711220 0.506261270
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)
0.30730455 0.76277753 0.53229163
0.34857788 0.33796146 0.52273162
0.41984484 0.60886764 0.53457426
0.31426666 0.84106767 0.39646447
0.37912136 0.84264835 0.64817235
0.15787238 0.73565652 0.57133525
0.24637333 0.44967028 0.58737030
0.33645327 0.23196663 0.64073518
0.53845560 0.66453418 0.49247113
0.26180674 0.28096779 0.40092098
0.40143729 0.49992252 0.41394231
0.51288985 0.31671122 0.50626127
position of ions in cartesian coordinates (Angst):
3.07304550 7.62777530 5.32291630
3.48577880 3.37961460 5.22731620
4.19844840 6.08867640 5.34574260
3.14266660 8.41067670 3.96464470
3.79121360 8.42648350 6.48172350
1.57872380 7.35656520 5.71335250
2.46373330 4.49670280 5.87370300
3.36453270 2.31966630 6.40735180
5.38455600 6.64534180 4.92471130
2.61806740 2.80967790 4.00920980
4.01437290 4.99922520 4.13942310
5.12889850 3.16711220 5.06261270
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2275
Maximum index for augmentation-charges 4054 (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 : 920
total energy-change (2. order) : 0.7907399E+03 (-0.2598749E+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 = 2005.91026032
-Hartree energ DENC = -7505.00663200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59052260
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02667879
eigenvalues EBANDS = -458.59475127
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.73994708 eV
energy without entropy = 790.71326829 energy(sigma->0) = 790.73105415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6889828E+03 (-0.6718646E+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 = 2005.91026032
-Hartree energ DENC = -7505.00663200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59052260
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00351827
eigenvalues EBANDS = -1147.55436331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.75717453 eV
energy without entropy = 101.75365626 energy(sigma->0) = 101.75600177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1641227E+03 (-0.1636481E+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 = 2005.91026032
-Hartree energ DENC = -7505.00663200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59052260
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01137246
eigenvalues EBANDS = -1311.68486885
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.36547682 eV
energy without entropy = -62.37684928 energy(sigma->0) = -62.36926764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4908016E+01 (-0.4881464E+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 = 2005.91026032
-Hartree energ DENC = -7505.00663200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59052260
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -1316.59311031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.27349309 eV
energy without entropy = -67.28509074 energy(sigma->0) = -67.27735897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5658623E-01 (-0.5646671E-01)
number of electron 76.0000083 magnetization
augmentation part 12.0562646 magnetization
Broyden mixing:
rms(total) = 0.19251E+01 rms(broyden)= 0.19211E+01
rms(prec ) = 0.22453E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7505.00663200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59052260
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1316.64969530
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.33007932 eV
energy without entropy = -67.34167573 energy(sigma->0) = -67.33394479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5033894E+01 (-0.1960580E+01)
number of electron 76.0000076 magnetization
augmentation part 11.1954049 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.11024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
1.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7602.56318462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16366093
PAW double counting = 6471.06338359 -6485.80783805
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1217.80656754
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.29618502 eV
energy without entropy = -62.30778160 energy(sigma->0) = -62.30005055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2030883E+00 (-0.1439331E+00)
number of electron 76.0000077 magnetization
augmentation part 11.1814226 magnetization
Broyden mixing:
rms(total) = 0.40800E+00 rms(broyden)= 0.40793E+00
rms(prec ) = 0.45573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.0536 1.5184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7610.91247942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84342726
PAW double counting = 7740.61494500 -7753.90773431
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1211.38561591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09309676 eV
energy without entropy = -62.10469329 energy(sigma->0) = -62.09696227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5674766E-01 (-0.1549561E-01)
number of electron 76.0000076 magnetization
augmentation part 11.1750347 magnetization
Broyden mixing:
rms(total) = 0.16131E+00 rms(broyden)= 0.16124E+00
rms(prec ) = 0.19158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
2.1729 0.9277 1.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7616.40706288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25248521
PAW double counting = 8402.50277409 -8415.03035593
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1207.00855021
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03634909 eV
energy without entropy = -62.04794561 energy(sigma->0) = -62.04021460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1527451E-01 (-0.4004280E-02)
number of electron 76.0000077 magnetization
augmentation part 11.1766297 magnetization
Broyden mixing:
rms(total) = 0.40691E-01 rms(broyden)= 0.40636E-01
rms(prec ) = 0.68630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.3813 1.2509 1.1015 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7619.73291128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51125428
PAW double counting = 8751.13875504 -8763.23948376
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1204.35304951
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02107458 eV
energy without entropy = -62.03267112 energy(sigma->0) = -62.02494009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4773077E-02 (-0.1336561E-02)
number of electron 76.0000077 magnetization
augmentation part 11.1712156 magnetization
Broyden mixing:
rms(total) = 0.24264E-01 rms(broyden)= 0.24247E-01
rms(prec ) = 0.44340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.4530 1.7720 0.9490 0.9490 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.39618841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61575816
PAW double counting = 8796.97934497 -8809.00865560
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1202.86092129
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01630150 eV
energy without entropy = -62.02789805 energy(sigma->0) = -62.02016702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9833257E-03 (-0.3277873E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1720374 magnetization
Broyden mixing:
rms(total) = 0.10514E-01 rms(broyden)= 0.10493E-01
rms(prec ) = 0.27433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
2.5506 2.1136 0.8782 1.0661 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.79602062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62898270
PAW double counting = 8761.39389771 -8773.40703961
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.48949902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01531818 eV
energy without entropy = -62.02691474 energy(sigma->0) = -62.01918370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1503913E-02 (-0.2101369E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1720785 magnetization
Broyden mixing:
rms(total) = 0.78063E-02 rms(broyden)= 0.78006E-02
rms(prec ) = 0.17554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.8555 2.3222 1.3959 0.9457 0.9457 0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.94502438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63035118
PAW double counting = 8737.44044274 -8749.45915263
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1202.33779969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01682209 eV
energy without entropy = -62.02841867 energy(sigma->0) = -62.02068762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2579952E-02 (-0.1229637E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1720846 magnetization
Broyden mixing:
rms(total) = 0.74461E-02 rms(broyden)= 0.74307E-02
rms(prec ) = 0.11637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
3.6623 2.4424 1.8718 1.0693 1.0693 0.9321 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.90716552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62245747
PAW double counting = 8731.68373404 -8743.70804320
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1202.36474554
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01940204 eV
energy without entropy = -62.03099866 energy(sigma->0) = -62.02326758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2207538E-02 (-0.6225404E-04)
number of electron 76.0000076 magnetization
augmentation part 11.1713530 magnetization
Broyden mixing:
rms(total) = 0.42073E-02 rms(broyden)= 0.42052E-02
rms(prec ) = 0.68496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
3.9910 2.4520 2.1287 1.0444 1.0444 1.0033 0.8411 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.88616596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61971183
PAW double counting = 8740.28146717 -8752.30948928
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -1202.38149412
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02160958 eV
energy without entropy = -62.03320625 energy(sigma->0) = -62.02547514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1431369E-02 (-0.1580519E-04)
number of electron 76.0000076 magnetization
augmentation part 11.1718142 magnetization
Broyden mixing:
rms(total) = 0.17686E-02 rms(broyden)= 0.17675E-02
rms(prec ) = 0.38555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
4.8576 2.6179 2.2371 1.2709 1.2709 1.0633 1.0633 0.8934 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.79049431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61306536
PAW double counting = 8749.88987948 -8761.91472890
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1202.47512335
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02304095 eV
energy without entropy = -62.03463762 energy(sigma->0) = -62.02690651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7850705E-03 (-0.4624300E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1717529 magnetization
Broyden mixing:
rms(total) = 0.12115E-02 rms(broyden)= 0.12112E-02
rms(prec ) = 0.24289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
6.2108 2.9718 2.3818 2.0377 1.0263 1.0263 1.0307 1.0307 0.9041 0.8982
0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.78962475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61202615
PAW double counting = 8751.98213110 -8764.00835415
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -1202.47436516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02382602 eV
energy without entropy = -62.03542269 energy(sigma->0) = -62.02769158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5965853E-03 (-0.4379812E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1718272 magnetization
Broyden mixing:
rms(total) = 0.96183E-03 rms(broyden)= 0.96158E-03
rms(prec ) = 0.13264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
6.8450 3.2259 2.4689 2.1350 1.2536 1.2536 1.1121 0.8955 0.9642 0.9642
0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.77733842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61100283
PAW double counting = 8752.98753932 -8765.01367130
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -1202.48631581
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02442261 eV
energy without entropy = -62.03601927 energy(sigma->0) = -62.02828816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2003361E-03 (-0.1008904E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1717670 magnetization
Broyden mixing:
rms(total) = 0.37584E-03 rms(broyden)= 0.37567E-03
rms(prec ) = 0.56340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
7.2259 3.6881 2.5950 2.2406 1.9525 1.1121 1.0563 1.0563 0.9054 0.9158
0.9158 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.78118420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61160816
PAW double counting = 8751.16828567 -8763.19515128
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1202.48254205
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02462294 eV
energy without entropy = -62.03621961 energy(sigma->0) = -62.02848850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6639707E-04 (-0.3793141E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1717853 magnetization
Broyden mixing:
rms(total) = 0.16583E-03 rms(broyden)= 0.16574E-03
rms(prec ) = 0.25598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0578
8.0396 4.2888 2.6862 2.4445 1.9063 1.4147 1.2591 0.9682 0.9682 1.0492
1.0492 0.8996 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.77748762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61155082
PAW double counting = 8750.39354440 -8762.42037464
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1202.48628307
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02468934 eV
energy without entropy = -62.03628600 energy(sigma->0) = -62.02855489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2754277E-04 (-0.1670937E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1717901 magnetization
Broyden mixing:
rms(total) = 0.13560E-03 rms(broyden)= 0.13548E-03
rms(prec ) = 0.17874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
8.0962 4.4136 2.8788 2.4562 2.0318 1.5945 1.0735 1.0735 1.1420 0.9289
0.9289 0.9118 0.9118 0.9595 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.77669398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61154813
PAW double counting = 8750.29867926 -8762.32547002
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1202.48714103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02471688 eV
energy without entropy = -62.03631354 energy(sigma->0) = -62.02858244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8943258E-05 (-0.4284053E-07)
number of electron 76.0000076 magnetization
augmentation part 11.1717901 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2005.91026032
-Hartree energ DENC = -7621.77680484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61160616
PAW double counting = 8750.36466512 -8762.39144161
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1202.48711142
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02472583 eV
energy without entropy = -62.03632249 energy(sigma->0) = -62.02859138
--------------------------------------------------------------------------------------------------------
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 -96.7583 2 -95.4947 3 -77.9145 4 -86.5934 5 -86.5380
6 -86.5828 7 -84.9042 8 -84.4630 9 -87.7990 10 -85.0061
11 -87.0005 12 -84.5728
E-fermi : -7.2894 XC(G=0): -2.1523 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8327 2.00000
2 -31.2451 2.00000
3 -30.5759 2.00000
4 -30.5491 2.00000
5 -30.5017 2.00000
6 -29.4933 2.00000
7 -28.8474 2.00000
8 -28.7125 2.00000
9 -28.2246 2.00000
10 -20.9096 2.00000
11 -15.1878 2.00000
12 -14.5505 2.00000
13 -13.9062 2.00000
14 -13.6827 2.00000
15 -12.9915 2.00000
16 -12.7861 2.00000
17 -12.6495 2.00000
18 -11.7570 2.00000
19 -11.7079 2.00000
20 -11.4889 2.00000
21 -11.4234 2.00000
22 -11.4010 2.00000
23 -11.3904 2.00000
24 -10.9872 2.00000
25 -10.8965 2.00000
26 -10.7689 2.00000
27 -10.6299 2.00000
28 -10.3612 2.00000
29 -10.2019 2.00000
30 -9.9609 2.00000
31 -9.7505 2.00000
32 -9.5655 2.00000
33 -9.3806 2.00000
34 -8.9366 2.00000
35 -8.8317 2.00000
36 -8.5633 2.00000
37 -8.1025 2.00000
38 -7.4559 1.99579
39 -4.9086 -0.00000
40 -1.6605 0.00000
41 -1.2306 0.00000
42 0.1158 0.00000
43 0.6899 0.00000
44 1.1058 0.00000
45 1.3349 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8337 2.00000
2 -31.2466 2.00000
3 -30.5771 2.00000
4 -30.5503 2.00000
5 -30.5031 2.00000
6 -29.4943 2.00000
7 -28.8490 2.00000
8 -28.7135 2.00000
9 -28.2263 2.00000
10 -20.9100 2.00000
11 -15.1886 2.00000
12 -14.5514 2.00000
13 -13.9072 2.00000
14 -13.6835 2.00000
15 -12.9925 2.00000
16 -12.7870 2.00000
17 -12.6505 2.00000
18 -11.7580 2.00000
19 -11.7088 2.00000
20 -11.4901 2.00000
21 -11.4250 2.00000
22 -11.4022 2.00000
23 -11.3919 2.00000
24 -10.9886 2.00000
25 -10.8980 2.00000
26 -10.7704 2.00000
27 -10.6311 2.00000
28 -10.3626 2.00000
29 -10.2030 2.00000
30 -9.9622 2.00000
31 -9.7514 2.00000
32 -9.5672 2.00000
33 -9.3816 2.00000
34 -8.9379 2.00000
35 -8.8331 2.00000
36 -8.5649 2.00000
37 -8.1040 2.00000
38 -7.4577 1.99997
39 -4.9102 -0.00000
40 -1.6785 0.00000
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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
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27.868 38.899 -0.005 0.001 0.001 -0.009 0.001 0.002
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0.001 0.001 0.002 0.000 4.397 0.003 0.001 8.205
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0.001 0.002 0.003 0.001 8.205 0.006 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
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0.389 -0.240 -0.358 -0.059 -2.102 0.147 0.023 0.751
------------------------ 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 -94.55077 3296.87070 -1196.41453 133.82728 -5.61973 -253.42318
Hartree 1758.02562 5009.87107 853.87326 56.07617 3.19675 -187.59029
E(xc) -407.92926 -408.03813 -408.47269 0.30950 -0.09215 -0.27693
Local -2739.50861 -9405.29999 -750.01670 -168.56786 15.41781 432.45554
n-local -304.22754 -309.59282 -304.78130 1.32843 4.48021 -0.40232
augment 149.71654 152.66816 151.25373 -2.31230 -1.99080 1.02535
Kinetic 1604.92675 1631.69350 1623.97981 -17.54929 -18.48018 8.02297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.4686242 -11.7488793 -10.4997750 3.1119378 -3.0881017 -0.1888526
in kB -21.5791243 -18.8237880 -16.8225015 4.9858762 -4.9476866 -0.3025753
external PRESSURE = -19.0751379 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
-----------------------------------------------------------------------------------------------
0.357E+02 -.220E+02 -.236E+01 -.368E+02 0.249E+02 0.234E+01 0.130E+01 -.315E+01 -.156E-01 -.292E-04 -.858E-04 -.660E-04
-.132E+02 0.542E+02 -.490E+01 0.926E+01 -.619E+02 0.790E+01 0.427E+01 0.728E+01 -.280E+01 -.766E-04 0.466E-04 0.259E-04
0.261E+01 -.145E+02 -.167E+03 -.130E+02 -.302E+01 0.198E+03 0.105E+02 0.172E+02 -.312E+02 -.331E-03 -.107E-03 0.126E-03
0.465E+02 -.205E+03 0.345E+03 -.445E+02 0.232E+03 -.390E+03 -.190E+01 -.267E+02 0.448E+02 0.145E-03 0.831E-04 0.150E-03
-.117E+03 -.208E+03 -.323E+03 0.140E+03 0.235E+03 0.361E+03 -.229E+02 -.271E+02 -.378E+02 -.241E-03 -.145E-03 -.285E-03
0.403E+03 -.430E+02 -.105E+03 -.454E+03 0.340E+02 0.118E+03 0.503E+02 0.868E+01 -.133E+02 0.585E-03 -.159E-03 0.624E-05
0.335E+03 -.367E+02 -.242E+03 -.364E+03 0.618E+02 0.260E+03 0.293E+02 -.254E+02 -.179E+02 0.110E-03 0.414E-03 -.266E-04
0.414E+02 0.251E+03 -.334E+03 -.446E+02 -.282E+03 0.369E+03 0.302E+01 0.310E+02 -.351E+02 -.316E-05 -.197E-03 0.367E-03
-.504E+03 -.169E+03 0.780E+02 0.551E+03 0.186E+03 -.923E+02 -.459E+02 -.166E+02 0.143E+02 -.394E-04 0.157E-03 -.467E-04
0.241E+03 0.202E+03 0.331E+03 -.268E+03 -.219E+03 -.367E+03 0.274E+02 0.173E+02 0.354E+02 -.458E-04 0.816E-04 -.288E-03
-.565E+02 0.232E+02 0.416E+03 0.604E+02 -.275E+02 -.442E+03 -.440E+01 0.592E+01 0.267E+02 -.204E-03 0.177E-03 0.784E-04
-.422E+03 0.173E+03 0.217E+02 0.464E+03 -.180E+03 -.252E+02 -.430E+02 0.740E+01 0.344E+01 -.115E-03 0.181E-03 -.492E-04
-----------------------------------------------------------------------------------------------
-.809E+01 0.426E+01 0.135E+02 0.568E-13 0.853E-13 -.995E-13 0.811E+01 -.427E+01 -.135E+02 -.246E-03 0.444E-03 -.806E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07305 7.62778 5.32292 0.164198 -0.255525 -0.034655
3.48578 3.37961 5.22732 0.325955 -0.440367 0.209180
4.19845 6.08868 5.34574 0.159373 -0.330692 -0.450144
3.14267 8.41068 3.96464 0.112267 -0.019875 -0.284476
3.79121 8.42648 6.48172 0.034698 -0.161360 -0.037744
1.57872 7.35657 5.71335 -0.053140 -0.312948 -0.003254
2.46373 4.49670 5.87370 0.575202 -0.299410 -0.044913
3.36453 2.31967 6.40735 -0.255812 -0.531322 0.447771
5.38456 6.64534 4.92471 0.367089 0.279350 -0.074593
2.61807 2.80968 4.00921 0.568484 0.022107 -0.128775
4.01437 4.99923 4.13942 -0.546755 1.651447 0.388281
5.12890 3.16711 5.06261 -1.451558 0.398594 0.013323
-----------------------------------------------------------------------------------
total drift: 0.020393 -0.006059 0.000181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0247258259 eV
energy without entropy= -62.0363224884 energy(sigma->0) = -62.02859138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.930 0.485 2.047
2 0.592 0.880 0.490 1.962
3 1.091 1.759 0.032 2.883
4 1.477 3.745 0.007 5.229
5 1.477 3.741 0.006 5.225
6 1.477 3.744 0.007 5.228
7 1.474 3.746 0.005 5.225
8 1.473 3.762 0.006 5.240
9 1.496 3.645 0.014 5.155
10 1.474 3.749 0.006 5.228
11 1.497 3.629 0.005 5.130
12 1.476 3.728 0.005 5.209
--------------------------------------------------
tot 15.64 37.06 1.07 53.76
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 180.830
User time (sec): 180.038
System time (sec): 0.792
Elapsed time (sec): 180.948
Maximum memory used (kb): 909036.
Average memory used (kb): N/A
Minor page faults: 157864
Major page faults: 0
Voluntary context switches: 2876