./iterations/neb0_image08_iter32_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 00:41:25
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 0.315 0.759 0.525- 6 1.58 5 1.58 4 1.58 3 1.84
2 0.337 0.325 0.536- 7 1.59 12 1.59 10 1.59 8 1.60
3 0.423 0.611 0.521- 9 1.42 11 1.44 1 1.84
4 0.316 0.849 0.394- 1 1.58
5 0.388 0.835 0.642- 1 1.58
6 0.167 0.727 0.569- 1 1.58
7 0.249 0.441 0.601- 2 1.59
8 0.319 0.202 0.637- 2 1.60
9 0.546 0.670 0.483- 3 1.42
10 0.271 0.297 0.394- 2 1.59
11 0.399 0.522 0.410- 3 1.44
12 0.495 0.333 0.536- 2 1.59
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)
0.314873800 0.759271040 0.524762390
0.336592290 0.325385910 0.536231380
0.422580830 0.610550050 0.521280550
0.316393190 0.848838360 0.394221880
0.387984640 0.835458980 0.641866320
0.167026620 0.727214020 0.568697890
0.248840940 0.440911670 0.600561050
0.318753290 0.202474710 0.637303560
0.546034520 0.669957020 0.482558340
0.271295620 0.297131470 0.393733560
0.398719630 0.522447860 0.410295660
0.495308350 0.333110700 0.535758150
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)
0.31487380 0.75927104 0.52476239
0.33659229 0.32538591 0.53623138
0.42258083 0.61055005 0.52128055
0.31639319 0.84883836 0.39422188
0.38798464 0.83545898 0.64186632
0.16702662 0.72721402 0.56869789
0.24884094 0.44091167 0.60056105
0.31875329 0.20247471 0.63730356
0.54603452 0.66995702 0.48255834
0.27129562 0.29713147 0.39373356
0.39871963 0.52244786 0.41029566
0.49530835 0.33311070 0.53575815
position of ions in cartesian coordinates (Angst):
3.14873800 7.59271040 5.24762390
3.36592290 3.25385910 5.36231380
4.22580830 6.10550050 5.21280550
3.16393190 8.48838360 3.94221880
3.87984640 8.35458980 6.41866320
1.67026620 7.27214020 5.68697890
2.48840940 4.40911670 6.00561050
3.18753290 2.02474710 6.37303560
5.46034520 6.69957020 4.82558340
2.71295620 2.97131470 3.93733560
3.98719630 5.22447860 4.10295660
4.95308350 3.33110700 5.35758150
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2278
Maximum index for augmentation-charges 4063 (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 : 912
total energy-change (2. order) : 0.8001718E+03 (-0.2596524E+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 = 2042.38222926
-Hartree energ DENC = -7535.12129722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.89254931
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01381527
eigenvalues EBANDS = -455.80940966
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.17175561 eV
energy without entropy = 800.15794034 energy(sigma->0) = 800.16715052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6983682E+03 (-0.6807660E+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 = 2042.38222926
-Hartree energ DENC = -7535.12129722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.89254931
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01116179
eigenvalues EBANDS = -1154.17495410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.80355768 eV
energy without entropy = 101.79239589 energy(sigma->0) = 101.79983709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1648473E+03 (-0.1645408E+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 = 2042.38222926
-Hartree energ DENC = -7535.12129722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.89254931
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00509830
eigenvalues EBANDS = -1319.01622717
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.04377888 eV
energy without entropy = -63.04887718 energy(sigma->0) = -63.04547831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4723390E+01 (-0.4709598E+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 = 2042.38222926
-Hartree energ DENC = -7535.12129722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.89254931
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161707
eigenvalues EBANDS = -1323.74613595
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.76716888 eV
energy without entropy = -67.77878596 energy(sigma->0) = -67.77104124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.6050663E-01 (-0.6029029E-01)
number of electron 76.0000134 magnetization
augmentation part 12.0710411 magnetization
Broyden mixing:
rms(total) = 0.19697E+01 rms(broyden)= 0.19653E+01
rms(prec ) = 0.22635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7535.12129722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.89254931
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1323.80662188
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.82767551 eV
energy without entropy = -67.83927189 energy(sigma->0) = -67.83154097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.4722134E+01 (-0.1894120E+01)
number of electron 76.0000131 magnetization
augmentation part 11.2391365 magnetization
Broyden mixing:
rms(total) = 0.10733E+01 rms(broyden)= 0.10725E+01
rms(prec ) = 0.11255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
1.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7633.32668154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48107203
PAW double counting = 6553.59340162 -6568.33905439
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1224.64060844
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.10554132 eV
energy without entropy = -63.11713768 energy(sigma->0) = -63.10940678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1550415E+00 (-0.1039441E+00)
number of electron 76.0000131 magnetization
augmentation part 11.2067779 magnetization
Broyden mixing:
rms(total) = 0.39898E+00 rms(broyden)= 0.39895E+00
rms(prec ) = 0.43330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
1.0741 1.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7644.81628402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33779880
PAW double counting = 8004.67935934 -8018.06594627
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1215.21175709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95049985 eV
energy without entropy = -62.96209619 energy(sigma->0) = -62.95436530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8373927E-02 (-0.9346217E-02)
number of electron 76.0000130 magnetization
augmentation part 11.2113694 magnetization
Broyden mixing:
rms(total) = 0.13783E+00 rms(broyden)= 0.13782E+00
rms(prec ) = 0.15546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.3541 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7650.44761527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74674155
PAW double counting = 8763.30233030 -8775.89530737
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1210.77460451
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.94212592 eV
energy without entropy = -62.95372226 energy(sigma->0) = -62.94599137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.6986238E-02 (-0.2001092E-02)
number of electron 76.0000130 magnetization
augmentation part 11.2057075 magnetization
Broyden mixing:
rms(total) = 0.32091E-01 rms(broyden)= 0.32078E-01
rms(prec ) = 0.41357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.4099 1.5779 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7655.44613734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08687512
PAW double counting = 9166.12833560 -9178.33400339
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1206.51051153
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.94911216 eV
energy without entropy = -62.96070850 energy(sigma->0) = -62.95297761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1175139E-02 (-0.6888631E-03)
number of electron 76.0000130 magnetization
augmentation part 11.2039168 magnetization
Broyden mixing:
rms(total) = 0.16726E-01 rms(broyden)= 0.16709E-01
rms(prec ) = 0.23513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.4565 1.8452 0.9619 0.9619 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7656.59798865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13336143
PAW double counting = 9139.44926214 -9151.62894040
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1205.43231121
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95028730 eV
energy without entropy = -62.96188364 energy(sigma->0) = -62.95415275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7499298E-03 (-0.8659678E-04)
number of electron 76.0000130 magnetization
augmentation part 11.2049812 magnetization
Broyden mixing:
rms(total) = 0.77329E-02 rms(broyden)= 0.77299E-02
rms(prec ) = 0.14590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
2.5201 2.0578 0.9785 0.9785 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7656.87317914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13814583
PAW double counting = 9122.12574937 -9134.29656423
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1205.17151844
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95103723 eV
energy without entropy = -62.96263357 energy(sigma->0) = -62.95490268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.1150080E-02 (-0.4897536E-04)
number of electron 76.0000130 magnetization
augmentation part 11.2051539 magnetization
Broyden mixing:
rms(total) = 0.34517E-02 rms(broyden)= 0.34478E-02
rms(prec ) = 0.90459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
2.6958 2.4051 1.4476 1.0071 1.0071 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.25031327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14487478
PAW double counting = 9104.54750867 -9116.72052807
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.80005880
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95218731 eV
energy without entropy = -62.96378365 energy(sigma->0) = -62.95605275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.1045663E-02 (-0.2238211E-04)
number of electron 76.0000130 magnetization
augmentation part 11.2051891 magnetization
Broyden mixing:
rms(total) = 0.39179E-02 rms(broyden)= 0.39169E-02
rms(prec ) = 0.65548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
3.0389 2.3917 1.9960 1.1496 1.1496 0.9854 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.52620955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14761154
PAW double counting = 9095.83867724 -9108.01461906
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.52502253
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95323297 eV
energy without entropy = -62.96482931 energy(sigma->0) = -62.95709842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1198026E-02 (-0.3919519E-04)
number of electron 76.0000130 magnetization
augmentation part 11.2042133 magnetization
Broyden mixing:
rms(total) = 0.20807E-02 rms(broyden)= 0.20781E-02
rms(prec ) = 0.35311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
3.4222 2.4180 2.4180 1.3145 0.9249 1.0493 1.0493 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.79273968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15213610
PAW double counting = 9103.63480557 -9115.81270378
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.26225859
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95443100 eV
energy without entropy = -62.96602734 energy(sigma->0) = -62.95829644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4800882E-03 (-0.9082603E-05)
number of electron 76.0000130 magnetization
augmentation part 11.2049371 magnetization
Broyden mixing:
rms(total) = 0.92759E-03 rms(broyden)= 0.92541E-03
rms(prec ) = 0.18336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
4.3411 2.5787 2.2246 1.2654 1.2654 1.1063 1.1063 0.9796 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.79906497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14691564
PAW double counting = 9105.62141805 -9117.79531012
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.25519907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95491109 eV
energy without entropy = -62.96650743 energy(sigma->0) = -62.95877653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.2287162E-03 (-0.1914994E-05)
number of electron 76.0000130 magnetization
augmentation part 11.2047990 magnetization
Broyden mixing:
rms(total) = 0.59946E-03 rms(broyden)= 0.59916E-03
rms(prec ) = 0.12140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7592
5.2401 2.6821 2.2784 1.7783 1.1587 1.1587 1.1239 1.1239 0.9224 0.9426
0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.86413893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14796522
PAW double counting = 9105.87590107 -9118.05140444
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.18979211
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95513980 eV
energy without entropy = -62.96673614 energy(sigma->0) = -62.95900525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1795547E-03 (-0.1148780E-05)
number of electron 76.0000130 magnetization
augmentation part 11.2047739 magnetization
Broyden mixing:
rms(total) = 0.34246E-03 rms(broyden)= 0.34233E-03
rms(prec ) = 0.70334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
6.4040 2.8715 2.3584 2.3584 1.4652 1.1382 1.1382 0.9360 0.9360 1.1225
1.0590 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.87794975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14759165
PAW double counting = 9106.77736712 -9118.95263483
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.17602294
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95531936 eV
energy without entropy = -62.96691570 energy(sigma->0) = -62.95918480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1352505E-03 (-0.9959604E-06)
number of electron 76.0000130 magnetization
augmentation part 11.2047770 magnetization
Broyden mixing:
rms(total) = 0.22955E-03 rms(broyden)= 0.22943E-03
rms(prec ) = 0.36490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9689
7.0557 3.3048 2.4302 2.4302 1.7496 1.2452 1.2452 1.1474 1.1474 0.9379
0.9379 0.9337 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.88501167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14744617
PAW double counting = 9106.64343095 -9118.81864103
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.16900841
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95545461 eV
energy without entropy = -62.96705095 energy(sigma->0) = -62.95932005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4240484E-04 (-0.2916572E-06)
number of electron 76.0000130 magnetization
augmentation part 11.2047544 magnetization
Broyden mixing:
rms(total) = 0.13332E-03 rms(broyden)= 0.13316E-03
rms(prec ) = 0.19499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9743
7.4028 3.6305 2.6182 2.1037 2.1037 1.5159 1.1539 1.1539 0.9417 0.9417
0.9370 0.9871 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.88755811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14759121
PAW double counting = 9106.36302540 -9118.53856566
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.16631925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95549701 eV
energy without entropy = -62.96709335 energy(sigma->0) = -62.95936246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1452774E-04 (-0.9359622E-07)
number of electron 76.0000130 magnetization
augmentation part 11.2047628 magnetization
Broyden mixing:
rms(total) = 0.88811E-04 rms(broyden)= 0.88767E-04
rms(prec ) = 0.12311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.5764 3.7869 2.6092 2.2412 1.9410 1.2527 1.2527 1.1814 1.1814 0.9387
0.9387 1.2022 1.2022 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.88455267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14744846
PAW double counting = 9106.33653226 -9118.51183068
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.16943830
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95551154 eV
energy without entropy = -62.96710788 energy(sigma->0) = -62.95937699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 518
total energy-change (2. order) :-0.7019444E-05 (-0.5021586E-07)
number of electron 76.0000130 magnetization
augmentation part 11.2047628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2042.38222926
-Hartree energ DENC = -7657.88433993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14743409
PAW double counting = 9106.27786390 -9118.45317850
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.16962750
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.95551856 eV
energy without entropy = -62.96711490 energy(sigma->0) = -62.95938401
--------------------------------------------------------------------------------------------------------
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 -96.2185 2 -95.7671 3 -77.1528 4 -86.1860 5 -85.9806
6 -86.2471 7 -85.6859 8 -85.1179 9 -86.5453 10 -85.5759
11 -86.9096 12 -85.4453
E-fermi : -6.5097 XC(G=0): -2.1468 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.1636 2.00000
2 -30.8133 2.00000
3 -30.4538 2.00000
4 -30.1866 2.00000
5 -30.1375 2.00000
6 -30.0052 2.00000
7 -29.6273 2.00000
8 -29.5288 2.00000
9 -29.0672 2.00000
10 -20.3273 2.00000
11 -14.8702 2.00000
12 -14.2153 2.00000
13 -13.9578 2.00000
14 -13.3611 2.00000
15 -12.8099 2.00000
16 -12.4257 2.00000
17 -12.3331 2.00000
18 -12.1036 2.00000
19 -11.9987 2.00000
20 -11.5126 2.00000
21 -11.2286 2.00000
22 -11.0240 2.00000
23 -11.0107 2.00000
24 -10.7885 2.00000
25 -10.5528 2.00000
26 -10.4843 2.00000
27 -10.4142 2.00000
28 -10.3392 2.00000
29 -10.3138 2.00000
30 -10.2764 2.00000
31 -10.0459 2.00000
32 -9.9335 2.00000
33 -9.8535 2.00000
34 -9.5010 2.00000
35 -9.4739 2.00000
36 -9.2581 2.00000
37 -8.9751 2.00000
38 -6.6766 1.99684
39 -2.0182 -0.00000
40 -1.6485 -0.00000
41 -0.8938 0.00000
42 0.1567 0.00000
43 1.0804 0.00000
44 1.2833 0.00000
45 1.4289 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.1648 2.00000
2 -30.8146 2.00000
3 -30.4550 2.00000
4 -30.1881 2.00000
5 -30.1385 2.00000
6 -30.0064 2.00000
7 -29.6288 2.00000
8 -29.5300 2.00000
9 -29.0689 2.00000
10 -20.3277 2.00000
11 -14.8710 2.00000
12 -14.2160 2.00000
13 -13.9585 2.00000
14 -13.3618 2.00000
15 -12.8110 2.00000
16 -12.4266 2.00000
17 -12.3339 2.00000
18 -12.1045 2.00000
19 -11.9999 2.00000
20 -11.5136 2.00000
21 -11.2299 2.00000
22 -11.0255 2.00000
23 -11.0122 2.00000
24 -10.7896 2.00000
25 -10.5541 2.00000
26 -10.4856 2.00000
27 -10.4159 2.00000
28 -10.3403 2.00000
29 -10.3148 2.00000
30 -10.2778 2.00000
31 -10.0476 2.00000
32 -9.9353 2.00000
33 -9.8548 2.00000
34 -9.5025 2.00000
35 -9.4757 2.00000
36 -9.2597 2.00000
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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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27.783 38.781 -0.001 -0.002 -0.005 -0.002 -0.005 -0.010
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-0.007 -0.010 0.004 0.001 8.190 0.007 0.002 15.293
total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -242.33083 3393.18606 -1108.47774 204.37764 -37.07089 -190.68441
Hartree 1646.79584 5087.35758 923.73010 117.93558 -45.73494 -158.53302
E(xc) -408.77474 -408.76022 -408.97126 0.37183 0.04965 -0.11142
Local -2482.28796 -9580.09602 -905.86968 -301.12164 99.24531 345.01050
n-local -302.97502 -309.10104 -306.61882 1.06808 3.45251 -0.77555
augment 149.89751 152.99676 151.01736 -2.48468 -1.94683 0.57142
Kinetic 1608.97420 1635.61636 1624.37080 -17.96255 -17.68035 4.09570
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6223729 -8.7218846 -10.7405936 2.1842424 0.3144652 -0.4267661
in kB -17.0189251 -13.9740057 -17.2083356 3.4995437 0.5038290 -0.6837549
external PRESSURE = -16.0670888 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
-----------------------------------------------------------------------------------------------
0.439E+02 -.323E+02 0.966E+01 -.432E+02 0.336E+02 -.861E+01 -.426E+00 -.966E+00 -.983E+00 0.368E-04 0.110E-04 0.213E-03
0.166E+02 0.785E+02 -.151E+02 -.174E+02 -.813E+02 0.171E+02 0.716E+00 0.186E+01 -.156E+01 0.163E-03 -.991E-04 0.104E-03
-.239E+02 -.245E+02 -.175E+03 0.180E+02 0.124E+02 0.210E+03 0.623E+01 0.125E+02 -.353E+02 0.529E-04 0.322E-03 0.415E-03
0.576E+02 -.220E+03 0.338E+03 -.570E+02 0.249E+03 -.379E+03 -.643E+00 -.293E+02 0.413E+02 0.122E-03 -.245E-03 0.525E-03
-.127E+03 -.209E+03 -.332E+03 0.150E+03 0.234E+03 0.370E+03 -.237E+02 -.249E+02 -.379E+02 0.860E-05 -.724E-04 -.146E-04
0.409E+03 -.403E+02 -.110E+03 -.457E+03 0.301E+02 0.125E+03 0.484E+02 0.992E+01 -.151E+02 0.392E-03 -.314E-04 -.114E-04
0.310E+03 -.408E+02 -.266E+03 -.338E+03 0.747E+02 0.287E+03 0.284E+02 -.338E+02 -.204E+02 0.116E-03 0.881E-04 -.815E-04
0.715E+02 0.251E+03 -.274E+03 -.760E+02 -.288E+03 0.305E+03 0.404E+01 0.363E+02 -.312E+02 0.133E-03 -.231E-03 0.258E-03
-.513E+03 -.161E+03 0.823E+02 0.555E+03 0.176E+03 -.931E+02 -.413E+02 -.152E+02 0.109E+02 0.654E-03 0.324E-03 0.371E-04
0.206E+03 0.177E+03 0.361E+03 -.227E+03 -.186E+03 -.405E+03 0.209E+02 0.820E+01 0.442E+02 0.482E-04 0.448E-04 0.671E-04
-.234E+02 0.860E+02 0.440E+03 0.200E+02 -.109E+03 -.475E+03 0.290E+01 0.235E+02 0.344E+02 -.109E-03 -.212E-03 -.255E-03
-.423E+03 0.147E+03 -.460E+02 0.472E+03 -.146E+03 0.465E+02 -.496E+02 -.110E+01 -.615E+00 0.162E-03 0.822E-04 0.455E-04
-----------------------------------------------------------------------------------------------
0.422E+01 0.130E+02 0.121E+02 0.171E-12 0.142E-12 0.199E-12 -.417E+01 -.130E+02 -.121E+02 0.178E-02 -.189E-04 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.14874 7.59271 5.24762 0.255925 0.287602 0.067753
3.36592 3.25386 5.36231 -0.055235 -0.971033 0.416703
4.22581 6.10550 5.21281 0.367028 0.328185 -0.075439
3.16393 8.48838 3.94222 -0.027289 -0.251525 -0.040645
3.87985 8.35459 6.41866 -0.001058 0.154808 0.163913
1.67027 7.27214 5.68698 -0.019967 -0.243422 -0.177278
2.48841 4.40912 6.00561 0.032694 0.090916 0.267387
3.18753 2.02475 6.37304 -0.417260 -0.014668 -0.377433
5.46035 6.69957 4.82558 0.140426 0.134128 0.071020
2.71296 2.97131 3.93734 0.304125 -0.297616 0.256524
3.98720 5.22448 4.10296 -0.475265 0.561620 -0.442419
4.95308 3.33111 5.35758 -0.104125 0.221005 -0.130085
-----------------------------------------------------------------------------------
total drift: 0.048534 -0.016819 -0.022534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.9555185587 eV
energy without entropy= -62.9671149004 energy(sigma->0) = -62.95938401
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.940 0.488 2.063
2 0.608 0.935 0.537 2.080
3 1.061 1.838 0.039 2.937
4 1.476 3.743 0.006 5.225
5 1.476 3.749 0.006 5.232
6 1.477 3.745 0.006 5.228
7 1.474 3.757 0.006 5.237
8 1.474 3.750 0.006 5.229
9 1.495 3.644 0.011 5.150
10 1.475 3.747 0.006 5.228
11 1.494 3.652 0.010 5.157
12 1.475 3.750 0.006 5.232
--------------------------------------------------
tot 15.62 37.25 1.13 54.00
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 180.363
User time (sec): 179.539
System time (sec): 0.824
Elapsed time (sec): 180.473
Maximum memory used (kb): 914908.
Average memory used (kb): N/A
Minor page faults: 164462
Major page faults: 0
Voluntary context switches: 2831