./iterations/neb0_image07_iter76_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 03:16:49
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 0.308 0.764 0.535- 4 1.57 6 1.57 5 1.58 3 1.91
2 0.346 0.334 0.520- 8 1.60 10 1.60 7 1.64 12 1.66 11 2.08
3 0.424 0.612 0.539- 9 1.38 11 1.61 1 1.91
4 0.318 0.834 0.395- 1 1.57
5 0.374 0.848 0.651- 1 1.58
6 0.158 0.733 0.573- 1 1.57
7 0.243 0.447 0.580- 2 1.64
8 0.343 0.234 0.644- 2 1.60
9 0.540 0.670 0.492- 3 1.38
10 0.259 0.275 0.399- 2 1.60
11 0.402 0.507 0.419- 3 1.61 2 2.08
12 0.510 0.314 0.500- 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)
0.307860530 0.763523550 0.535037030
0.345952580 0.334240880 0.519731830
0.423628610 0.611965490 0.539118270
0.317550160 0.834344980 0.394992880
0.374439480 0.848354580 0.650802350
0.158233620 0.732606370 0.572669200
0.243320410 0.447006510 0.579938010
0.342506430 0.234153050 0.644262640
0.540364110 0.669961700 0.492335670
0.259082380 0.275289060 0.399175350
0.401758170 0.507023950 0.418814440
0.509707280 0.314281670 0.500393110
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)
0.30786053 0.76352355 0.53503703
0.34595258 0.33424088 0.51973183
0.42362861 0.61196549 0.53911827
0.31755016 0.83434498 0.39499288
0.37443948 0.84835458 0.65080235
0.15823362 0.73260637 0.57266920
0.24332041 0.44700651 0.57993801
0.34250643 0.23415305 0.64426264
0.54036411 0.66996170 0.49233567
0.25908238 0.27528906 0.39917535
0.40175817 0.50702395 0.41881444
0.50970728 0.31428167 0.50039311
position of ions in cartesian coordinates (Angst):
3.07860530 7.63523550 5.35037030
3.45952580 3.34240880 5.19731830
4.23628610 6.11965490 5.39118270
3.17550160 8.34344980 3.94992880
3.74439480 8.48354580 6.50802350
1.58233620 7.32606370 5.72669200
2.43320410 4.47006510 5.79938010
3.42506430 2.34153050 6.44262640
5.40364110 6.69961700 4.92335670
2.59082380 2.75289060 3.99175350
4.01758170 5.07023950 4.18814440
5.09707280 3.14281670 5.00393110
--------------------------------------------------------------------------------------------------------
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 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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 2266
Maximum index for augmentation-charges 4055 (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) : 0.7895810E+03 (-0.2598287E+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 = 1978.88017113
-Hartree energ DENC = -7479.36461572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50040749
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02202419
eigenvalues EBANDS = -458.27085278
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.58100296 eV
energy without entropy = 789.55897877 energy(sigma->0) = 789.57366157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6890754E+03 (-0.6721373E+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 = 1978.88017113
-Hartree energ DENC = -7479.36461572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50040749
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00202931
eigenvalues EBANDS = -1147.32625914
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.50560173 eV
energy without entropy = 100.50357242 energy(sigma->0) = 100.50492529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1631770E+03 (-0.1627221E+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 = 1978.88017113
-Hartree energ DENC = -7479.36461572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50040749
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01094544
eigenvalues EBANDS = -1310.51219491
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.67141792 eV
energy without entropy = -62.68236336 energy(sigma->0) = -62.67506640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4646018E+01 (-0.4623859E+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 = 1978.88017113
-Hartree energ DENC = -7479.36461572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50040749
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -1315.15886448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.31743584 eV
energy without entropy = -67.32903292 energy(sigma->0) = -67.32130153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5354882E-01 (-0.5344773E-01)
number of electron 76.0000075 magnetization
augmentation part 12.0545040 magnetization
Broyden mixing:
rms(total) = 0.19170E+01 rms(broyden)= 0.19129E+01
rms(prec ) = 0.22359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7479.36461572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50040749
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1315.21241270
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.37098465 eV
energy without entropy = -67.38258114 energy(sigma->0) = -67.37485015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.4995917E+01 (-0.1956501E+01)
number of electron 76.0000074 magnetization
augmentation part 11.1928735 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10375E+01
rms(prec ) = 0.10987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
1.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7576.98703639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07866127
PAW double counting = 6460.66633811 -6475.40219479
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -1216.35510695
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.37506719 eV
energy without entropy = -62.38666383 energy(sigma->0) = -62.37893274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1955029E+00 (-0.1352882E+00)
number of electron 76.0000077 magnetization
augmentation part 11.1779444 magnetization
Broyden mixing:
rms(total) = 0.40502E+00 rms(broyden)= 0.40496E+00
rms(prec ) = 0.45066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.0576 1.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7585.22922970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75554710
PAW double counting = 7719.67751356 -7732.96260108
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1210.04506563
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17956427 eV
energy without entropy = -62.19116084 energy(sigma->0) = -62.18342979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4886604E-01 (-0.1339311E-01)
number of electron 76.0000077 magnetization
augmentation part 11.1730727 magnetization
Broyden mixing:
rms(total) = 0.15647E+00 rms(broyden)= 0.15643E+00
rms(prec ) = 0.18477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
2.2183 0.9566 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7590.67593845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16454929
PAW double counting = 8374.37882080 -8386.88638608
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1205.73601526
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13069823 eV
energy without entropy = -62.14229478 energy(sigma->0) = -62.13456375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1071884E-01 (-0.3553624E-02)
number of electron 76.0000077 magnetization
augmentation part 11.1733225 magnetization
Broyden mixing:
rms(total) = 0.37695E-01 rms(broyden)= 0.37653E-01
rms(prec ) = 0.62785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
2.3899 1.2975 0.8611 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7594.23145570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43821277
PAW double counting = 8723.69370184 -8735.77049964
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.87421013
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11997939 eV
energy without entropy = -62.13157595 energy(sigma->0) = -62.12384491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3338608E-02 (-0.1140292E-02)
number of electron 76.0000077 magnetization
augmentation part 11.1683699 magnetization
Broyden mixing:
rms(total) = 0.22811E-01 rms(broyden)= 0.22796E-01
rms(prec ) = 0.41000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
2.4523 1.8107 0.9612 0.9612 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7595.74096584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53002417
PAW double counting = 8752.75461269 -8764.77283735
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.51174593
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11664078 eV
energy without entropy = -62.12823734 energy(sigma->0) = -62.12050630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4411000E-03 (-0.2670879E-03)
number of electron 76.0000077 magnetization
augmentation part 11.1693441 magnetization
Broyden mixing:
rms(total) = 0.95606E-02 rms(broyden)= 0.95431E-02
rms(prec ) = 0.25171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.5463 2.1143 0.9064 1.0863 1.0532 1.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.07520768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53943000
PAW double counting = 8716.24445976 -8728.24820399
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.20094925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11619968 eV
energy without entropy = -62.12779624 energy(sigma->0) = -62.12006520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1003
total energy-change (2. order) :-0.1499154E-02 (-0.1799115E-03)
number of electron 76.0000077 magnetization
augmentation part 11.1693132 magnetization
Broyden mixing:
rms(total) = 0.72809E-02 rms(broyden)= 0.72753E-02
rms(prec ) = 0.16167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
2.8573 2.3292 1.4809 0.9580 0.9580 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.22999412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54230807
PAW double counting = 8695.27608827 -8707.28434553
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.04602701
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11769884 eV
energy without entropy = -62.12929539 energy(sigma->0) = -62.12156435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2259090E-02 (-0.1006851E-03)
number of electron 76.0000077 magnetization
augmentation part 11.1693110 magnetization
Broyden mixing:
rms(total) = 0.70044E-02 rms(broyden)= 0.69923E-02
rms(prec ) = 0.10803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
3.6535 2.4503 1.8643 1.0820 1.0820 0.9487 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.18445337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53513577
PAW double counting = 8690.46015035 -8702.47300528
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.08205687
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11995793 eV
energy without entropy = -62.13155448 energy(sigma->0) = -62.12382344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1935739E-02 (-0.5662964E-04)
number of electron 76.0000077 magnetization
augmentation part 11.1686464 magnetization
Broyden mixing:
rms(total) = 0.37747E-02 rms(broyden)= 0.37727E-02
rms(prec ) = 0.62654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
3.9719 2.4569 2.1162 1.0583 1.0583 0.9789 0.8848 0.8848 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.15795478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53258281
PAW double counting = 8698.86974019 -8710.88569183
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.10484154
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12189366 eV
energy without entropy = -62.13349023 energy(sigma->0) = -62.12575919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1199095E-02 (-0.1293496E-04)
number of electron 76.0000077 magnetization
augmentation part 11.1689838 magnetization
Broyden mixing:
rms(total) = 0.16390E-02 rms(broyden)= 0.16379E-02
rms(prec ) = 0.36229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
4.8604 2.6008 2.2425 1.2342 1.2342 1.0490 1.0490 0.9211 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.07551461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52724104
PAW double counting = 8707.65395161 -8719.66726255
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.18577973
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12309276 eV
energy without entropy = -62.13468932 energy(sigma->0) = -62.12695828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6911305E-03 (-0.4054374E-05)
number of electron 76.0000077 magnetization
augmentation part 11.1690230 magnetization
Broyden mixing:
rms(total) = 0.11991E-02 rms(broyden)= 0.11988E-02
rms(prec ) = 0.23556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
6.1243 2.9562 2.3655 2.0537 1.0598 1.0598 0.9402 0.9877 0.9877 0.9099
0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.05838601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52541430
PAW double counting = 8709.61601460 -8721.63014096
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.20095732
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12378389 eV
energy without entropy = -62.13538045 energy(sigma->0) = -62.12764941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5613386E-03 (-0.4049206E-05)
number of electron 76.0000077 magnetization
augmentation part 11.1690883 magnetization
Broyden mixing:
rms(total) = 0.87215E-03 rms(broyden)= 0.87194E-03
rms(prec ) = 0.12431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
6.9196 3.2004 2.4688 2.1695 1.2330 1.2330 1.1140 0.9224 0.9334 0.9334
0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.04634659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52452855
PAW double counting = 8710.22836535 -8722.24273161
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.21243241
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12434523 eV
energy without entropy = -62.13594179 energy(sigma->0) = -62.12821075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1869597E-03 (-0.1007305E-05)
number of electron 76.0000077 magnetization
augmentation part 11.1689999 magnetization
Broyden mixing:
rms(total) = 0.37515E-03 rms(broyden)= 0.37498E-03
rms(prec ) = 0.55324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
7.2075 3.6297 2.6033 2.1497 1.9796 1.0177 1.0177 1.1014 0.9044 0.9044
0.9367 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.05165191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52534235
PAW double counting = 8708.66486631 -8720.68003427
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.20732614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12453219 eV
energy without entropy = -62.13612875 energy(sigma->0) = -62.12839771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5907499E-04 (-0.3447711E-06)
number of electron 76.0000077 magnetization
augmentation part 11.1690127 magnetization
Broyden mixing:
rms(total) = 0.16327E-03 rms(broyden)= 0.16319E-03
rms(prec ) = 0.25922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
7.9384 4.2590 2.6625 2.4241 1.9020 1.2865 1.2865 1.0602 1.0602 0.9285
0.9319 0.9319 0.9450 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.04695979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52528544
PAW double counting = 8708.00062828 -8720.01569632
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.21212035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12459126 eV
energy without entropy = -62.13618783 energy(sigma->0) = -62.12845678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2870527E-04 (-0.1879882E-06)
number of electron 76.0000077 magnetization
augmentation part 11.1690463 magnetization
Broyden mixing:
rms(total) = 0.14851E-03 rms(broyden)= 0.14839E-03
rms(prec ) = 0.19103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0318
8.1154 4.4706 2.8819 2.4824 1.9710 1.7034 1.0832 1.0832 0.9114 0.9114
1.1098 1.0216 0.9065 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.04261229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52505252
PAW double counting = 8707.78755230 -8719.80248345
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.21640053
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12461997 eV
energy without entropy = -62.13621653 energy(sigma->0) = -62.12848549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.9838725E-05 (-0.4707619E-07)
number of electron 76.0000077 magnetization
augmentation part 11.1690463 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1978.88017113
-Hartree energ DENC = -7596.04308282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52512882
PAW double counting = 8707.87000258 -8719.88494596
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1201.21600390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12462981 eV
energy without entropy = -62.13622637 energy(sigma->0) = -62.12849533
--------------------------------------------------------------------------------------------------------
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 -96.7247 2 -95.5759 3 -77.7839 4 -86.5646 5 -86.5187
6 -86.5364 7 -84.9489 8 -84.5244 9 -87.6015 10 -85.1963
11 -86.8967 12 -84.6054
E-fermi : -7.2160 XC(G=0): -2.1577 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6163 2.00000
2 -31.1848 2.00000
3 -30.5428 2.00000
4 -30.4937 2.00000
5 -30.4208 2.00000
6 -29.6016 2.00000
7 -28.9590 2.00000
8 -28.7828 2.00000
9 -28.2491 2.00000
10 -20.7910 2.00000
11 -15.0956 2.00000
12 -14.4611 2.00000
13 -13.8143 2.00000
14 -13.6001 2.00000
15 -12.9575 2.00000
16 -12.7487 2.00000
17 -12.6106 2.00000
18 -11.6850 2.00000
19 -11.6317 2.00000
20 -11.5031 2.00000
21 -11.4844 2.00000
22 -11.3702 2.00000
23 -11.3355 2.00000
24 -10.9559 2.00000
25 -10.8356 2.00000
26 -10.7394 2.00000
27 -10.5635 2.00000
28 -10.3449 2.00000
29 -10.2207 2.00000
30 -10.0818 2.00000
31 -9.8407 2.00000
32 -9.5897 2.00000
33 -9.4636 2.00000
34 -8.9867 2.00000
35 -8.8846 2.00000
36 -8.6369 2.00000
37 -8.1056 2.00000
38 -7.3825 1.99568
39 -4.5688 -0.00000
40 -1.6821 0.00000
41 -1.1776 0.00000
42 0.0716 0.00000
43 0.7526 0.00000
44 1.1164 0.00000
45 1.2857 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6174 2.00000
2 -31.1863 2.00000
3 -30.5440 2.00000
4 -30.4948 2.00000
5 -30.4223 2.00000
6 -29.6028 2.00000
7 -28.9607 2.00000
8 -28.7839 2.00000
9 -28.2506 2.00000
10 -20.7914 2.00000
11 -15.0964 2.00000
12 -14.4620 2.00000
13 -13.8152 2.00000
14 -13.6009 2.00000
15 -12.9584 2.00000
16 -12.7496 2.00000
17 -12.6116 2.00000
18 -11.6857 2.00000
19 -11.6328 2.00000
20 -11.5043 2.00000
21 -11.4856 2.00000
22 -11.3715 2.00000
23 -11.3372 2.00000
24 -10.9572 2.00000
25 -10.8369 2.00000
26 -10.7409 2.00000
27 -10.5650 2.00000
28 -10.3464 2.00000
29 -10.2216 2.00000
30 -10.0832 2.00000
31 -9.8418 2.00000
32 -9.5914 2.00000
33 -9.4647 2.00000
34 -8.9879 2.00000
35 -8.8861 2.00000
36 -8.6384 2.00000
37 -8.1072 2.00000
38 -7.3845 2.00012
39 -4.5707 -0.00000
40 -1.6993 0.00000
41 -1.1439 0.00000
42 0.0965 0.00000
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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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27.860 38.888 -0.002 0.001 -0.000 -0.003 0.003 -0.000
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-0.000 -0.000 0.004 0.001 8.202 0.007 0.001 15.317
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 -99.71121 3270.25271 -1191.66612 130.53428 30.48771 -253.05194
Hartree 1757.64676 4992.30501 846.08675 54.17891 21.10619 -188.65894
E(xc) -407.87244 -407.98165 -408.34869 0.31176 -0.07094 -0.27773
Local -2735.90117 -9361.66231 -744.65995 -162.63791 -37.83823 433.38727
n-local -304.23527 -309.93965 -304.39289 1.36891 4.70763 -0.40348
augment 149.89879 152.78614 150.89330 -2.39385 -2.04593 0.95575
Kinetic 1606.23370 1632.07080 1621.01348 -18.52412 -19.11821 7.42047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8622082 -12.0903180 -10.9954906 2.8379714 -2.7717872 -0.6285956
in kB -22.2097157 -19.3708335 -17.6167258 4.5469335 -4.4408947 -1.0071216
external PRESSURE = -19.7324250 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
-----------------------------------------------------------------------------------------------
0.367E+02 -.277E+02 -.110E+02 -.375E+02 0.298E+02 0.108E+02 0.966E+00 -.243E+01 0.221E+00 0.652E-04 -.131E-03 -.321E-04
-.650E+01 0.568E+02 0.437E+01 0.324E+01 -.637E+02 -.942E+00 0.382E+01 0.657E+01 -.287E+01 -.359E-04 0.866E-04 0.403E-05
-.112E+02 -.748E+01 -.192E+03 0.264E+01 -.962E+01 0.224E+03 0.862E+01 0.167E+02 -.322E+02 -.219E-03 -.127E-03 -.227E-04
0.469E+02 -.203E+03 0.350E+03 -.438E+02 0.227E+03 -.397E+03 -.304E+01 -.237E+02 0.462E+02 0.162E-03 0.133E-04 0.262E-03
-.105E+03 -.209E+03 -.320E+03 0.126E+03 0.237E+03 0.358E+03 -.211E+02 -.284E+02 -.378E+02 -.142E-03 -.187E-03 -.302E-03
0.402E+03 -.404E+02 -.105E+03 -.452E+03 0.301E+02 0.118E+03 0.499E+02 0.101E+02 -.127E+02 0.686E-03 -.147E-03 -.260E-04
0.342E+03 -.334E+02 -.223E+03 -.372E+03 0.598E+02 0.240E+03 0.297E+02 -.267E+02 -.166E+02 0.229E-03 0.353E-03 -.907E-04
0.275E+02 0.237E+03 -.342E+03 -.277E+02 -.266E+03 0.379E+03 -.293E+00 0.288E+02 -.368E+02 0.496E-04 -.926E-04 0.237E-03
-.502E+03 -.170E+03 0.799E+02 0.547E+03 0.187E+03 -.957E+02 -.443E+02 -.170E+02 0.158E+02 -.185E-03 0.173E-04 0.154E-04
0.236E+03 0.198E+03 0.325E+03 -.263E+03 -.216E+03 -.361E+03 0.278E+02 0.178E+02 0.356E+02 0.833E-04 0.117E-03 -.160E-03
-.552E+02 0.332E+02 0.403E+03 0.581E+02 -.392E+02 -.429E+03 -.330E+01 0.753E+01 0.265E+02 -.128E-03 0.307E-03 0.348E-03
-.417E+03 0.168E+03 0.420E+02 0.459E+03 -.175E+03 -.459E+02 -.433E+02 0.704E+01 0.364E+01 -.181E-03 0.225E-03 -.334E-04
-----------------------------------------------------------------------------------------------
-.540E+01 0.356E+01 0.110E+02 0.568E-13 0.568E-13 -.163E-12 0.540E+01 -.357E+01 -.110E+02 0.383E-03 0.433E-03 0.199E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07861 7.63524 5.35037 0.169409 -0.412762 -0.037349
3.45953 3.34241 5.19732 0.551150 -0.392546 0.555844
4.23629 6.11965 5.39118 0.061107 -0.355255 -0.573699
3.17550 8.34345 3.94993 0.026593 0.039241 -0.121199
3.74439 8.48355 6.50802 0.007727 -0.160754 -0.172799
1.58234 7.32606 5.72669 0.127040 -0.212476 -0.075096
2.43320 4.47007 5.79938 0.447569 -0.312918 0.120637
3.42506 2.34153 6.44263 -0.492057 -0.383497 0.220106
5.40364 6.69962 4.92336 0.228044 0.234293 0.074316
2.59082 2.75289 3.99175 0.636442 0.020359 -0.046993
4.01758 5.07024 4.18814 -0.366835 1.508256 0.279126
5.09707 3.14282 5.00393 -1.396189 0.428060 -0.222895
-----------------------------------------------------------------------------------
total drift: -0.004131 -0.007636 -0.004095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1246298075 eV
energy without entropy= -62.1362263691 energy(sigma->0) = -62.12849533
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.925 0.479 2.035
2 0.593 0.879 0.487 1.958
3 1.089 1.760 0.032 2.881
4 1.477 3.744 0.006 5.228
5 1.477 3.740 0.006 5.223
6 1.478 3.742 0.006 5.226
7 1.474 3.748 0.005 5.227
8 1.473 3.757 0.006 5.236
9 1.496 3.644 0.013 5.153
10 1.474 3.747 0.006 5.227
11 1.496 3.630 0.005 5.131
12 1.476 3.729 0.005 5.210
--------------------------------------------------
tot 15.63 37.04 1.06 53.73
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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): 183.057
User time (sec): 182.229
System time (sec): 0.828
Elapsed time (sec): 183.447
Maximum memory used (kb): 913248.
Average memory used (kb): N/A
Minor page faults: 166528
Major page faults: 0
Voluntary context switches: 3854