./iterations/neb0_image07_iter54_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:59:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.307 0.763 0.532- 6 1.57 4 1.57 5 1.58 3 1.91
2 0.349 0.338 0.523- 8 1.60 10 1.60 7 1.65 12 1.66 11 2.02
3 0.420 0.609 0.534- 9 1.38 11 1.64 1 1.91
4 0.314 0.841 0.396- 1 1.57
5 0.379 0.843 0.648- 1 1.58
6 0.158 0.736 0.571- 1 1.57
7 0.246 0.450 0.588- 2 1.65
8 0.336 0.232 0.641- 2 1.60
9 0.538 0.664 0.492- 3 1.38
10 0.262 0.281 0.401- 2 1.60
11 0.402 0.500 0.414- 3 1.64 2 2.02
12 0.513 0.317 0.506- 2 1.66
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.307134550 0.762835850 0.532348810
0.348712980 0.338152900 0.522595620
0.419739920 0.608766410 0.534439680
0.314276890 0.841265180 0.396339790
0.379333230 0.842599370 0.648182250
0.157977300 0.735595140 0.571304210
0.246213060 0.449764160 0.587575750
0.336265140 0.231657400 0.640764350
0.538388220 0.664412930 0.492402830
0.261864820 0.281164290 0.400959180
0.401586760 0.499742530 0.413861030
0.512910880 0.316795630 0.506497250
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)
0.30713455 0.76283585 0.53234881
0.34871298 0.33815290 0.52259562
0.41973992 0.60876641 0.53443968
0.31427689 0.84126518 0.39633979
0.37933323 0.84259937 0.64818225
0.15797730 0.73559514 0.57130421
0.24621306 0.44976416 0.58757575
0.33626514 0.23165740 0.64076435
0.53838822 0.66441293 0.49240283
0.26186482 0.28116429 0.40095918
0.40158676 0.49974253 0.41386103
0.51291088 0.31679563 0.50649725
position of ions in cartesian coordinates (Angst):
3.07134550 7.62835850 5.32348810
3.48712980 3.38152900 5.22595620
4.19739920 6.08766410 5.34439680
3.14276890 8.41265180 3.96339790
3.79333230 8.42599370 6.48182250
1.57977300 7.35595140 5.71304210
2.46213060 4.49764160 5.87575750
3.36265140 2.31657400 6.40764350
5.38388220 6.64412930 4.92402830
2.61864820 2.81164290 4.00959180
4.01586760 4.99742530 4.13861030
5.12910880 3.16795630 5.06497250
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2272
Maximum index for augmentation-charges 4053 (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) : 0.7905846E+03 (-0.2598596E+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 = 2004.21009094
-Hartree energ DENC = -7503.59685437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57987281
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02718176
eigenvalues EBANDS = -458.44957018
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.58458961 eV
energy without entropy = 790.55740785 energy(sigma->0) = 790.57552902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6888537E+03 (-0.6717524E+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 = 2004.21009094
-Hartree energ DENC = -7503.59685437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57987281
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00366506
eigenvalues EBANDS = -1147.27978470
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.73085839 eV
energy without entropy = 101.72719333 energy(sigma->0) = 101.72963670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1640959E+03 (-0.1636209E+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 = 2004.21009094
-Hartree energ DENC = -7503.59685437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57987281
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01209324
eigenvalues EBANDS = -1311.38408595
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.36501468 eV
energy without entropy = -62.37710792 energy(sigma->0) = -62.36904576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4908234E+01 (-0.4880900E+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 = 2004.21009094
-Hartree energ DENC = -7503.59685437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57987281
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159772
eigenvalues EBANDS = -1316.29182473
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.27324897 eV
energy without entropy = -67.28484670 energy(sigma->0) = -67.27711488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5669482E-01 (-0.5657390E-01)
number of electron 76.0000087 magnetization
augmentation part 12.0556761 magnetization
Broyden mixing:
rms(total) = 0.19222E+01 rms(broyden)= 0.19182E+01
rms(prec ) = 0.22430E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7503.59685437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57987281
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1316.34851823
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.32994379 eV
energy without entropy = -67.34154020 energy(sigma->0) = -67.33380926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5036229E+01 (-0.1961568E+01)
number of electron 76.0000079 magnetization
augmentation part 11.1943780 magnetization
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10377E+01
rms(prec ) = 0.11004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
1.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7601.08721052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15068116
PAW double counting = 6467.28154188 -6482.02293962
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1217.56997926
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.29371506 eV
energy without entropy = -62.30531164 energy(sigma->0) = -62.29758059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2035926E+00 (-0.1443197E+00)
number of electron 76.0000080 magnetization
augmentation part 11.1806389 magnetization
Broyden mixing:
rms(total) = 0.40782E+00 rms(broyden)= 0.40775E+00
rms(prec ) = 0.45571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.0544 1.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7609.34939246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82583153
PAW double counting = 7729.60756772 -7742.89607515
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1211.23224540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09012249 eV
energy without entropy = -62.10171903 energy(sigma->0) = -62.09398801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.5740864E-01 (-0.1536922E-01)
number of electron 76.0000079 magnetization
augmentation part 11.1742833 magnetization
Broyden mixing:
rms(total) = 0.16087E+00 rms(broyden)= 0.16081E+00
rms(prec ) = 0.19134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.1758 0.9286 1.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7614.80606451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23329797
PAW double counting = 8388.84472313 -8401.36659533
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1206.89226637
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03271385 eV
energy without entropy = -62.04431038 energy(sigma->0) = -62.03657936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1550691E-01 (-0.4016272E-02)
number of electron 76.0000080 magnetization
augmentation part 11.1756604 magnetization
Broyden mixing:
rms(total) = 0.40447E-01 rms(broyden)= 0.40393E-01
rms(prec ) = 0.68611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.3809 1.2519 1.1006 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7618.14664504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49347344
PAW double counting = 8736.92132265 -8749.01489752
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1204.22465174
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01720694 eV
energy without entropy = -62.02880348 energy(sigma->0) = -62.02107246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4818312E-02 (-0.1343895E-02)
number of electron 76.0000080 magnetization
augmentation part 11.1702191 magnetization
Broyden mixing:
rms(total) = 0.24311E-01 rms(broyden)= 0.24294E-01
rms(prec ) = 0.44512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
2.4540 1.7843 0.9507 0.9507 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7619.79834489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59719801
PAW double counting = 8781.32087193 -8793.34300584
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1202.74329912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01238863 eV
energy without entropy = -62.02398518 energy(sigma->0) = -62.01625415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1014753E-02 (-0.3264466E-03)
number of electron 76.0000080 magnetization
augmentation part 11.1711234 magnetization
Broyden mixing:
rms(total) = 0.10478E-01 rms(broyden)= 0.10457E-01
rms(prec ) = 0.27431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.5551 2.1194 0.8770 1.0745 1.0467 1.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.19222959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60998976
PAW double counting = 8745.13724707 -8757.14227218
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.37830023
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01137388 eV
energy without entropy = -62.02297044 energy(sigma->0) = -62.01523940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.1557543E-02 (-0.2196416E-03)
number of electron 76.0000080 magnetization
augmentation part 11.1711250 magnetization
Broyden mixing:
rms(total) = 0.78933E-02 rms(broyden)= 0.78874E-02
rms(prec ) = 0.17528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.8574 2.3184 1.4028 0.9451 0.9451 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.34017093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61139426
PAW double counting = 8721.23964511 -8733.25047114
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.22752003
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01293142 eV
energy without entropy = -62.02452801 energy(sigma->0) = -62.01679695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2579471E-02 (-0.1214019E-03)
number of electron 76.0000080 magnetization
augmentation part 11.1711570 magnetization
Broyden mixing:
rms(total) = 0.74767E-02 rms(broyden)= 0.74615E-02
rms(prec ) = 0.11670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.6694 2.4440 1.8769 1.0717 1.0717 0.9327 0.8784 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.29299619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60311980
PAW double counting = 8715.93734080 -8727.95375310
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.26341358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01551089 eV
energy without entropy = -62.02710754 energy(sigma->0) = -62.01937644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2240150E-02 (-0.6068999E-04)
number of electron 76.0000080 magnetization
augmentation part 11.1704263 magnetization
Broyden mixing:
rms(total) = 0.40640E-02 rms(broyden)= 0.40619E-02
rms(prec ) = 0.67439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
4.0002 2.4478 2.1793 1.0608 1.0608 1.0183 0.8622 0.8815 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.26825181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60011843
PAW double counting = 8724.63414367 -8736.65450210
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1202.28345068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01775104 eV
energy without entropy = -62.02934777 energy(sigma->0) = -62.02161662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1509982E-02 (-0.1759763E-04)
number of electron 76.0000080 magnetization
augmentation part 11.1709100 magnetization
Broyden mixing:
rms(total) = 0.17894E-02 rms(broyden)= 0.17881E-02
rms(prec ) = 0.37717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
4.8960 2.6281 2.2563 1.2798 1.2798 1.0604 1.0604 0.8936 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.16870414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59318292
PAW double counting = 8734.69995825 -8746.71704140
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1202.38084810
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01926103 eV
energy without entropy = -62.03085774 energy(sigma->0) = -62.02312660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7130460E-03 (-0.3921947E-05)
number of electron 76.0000080 magnetization
augmentation part 11.1708346 magnetization
Broyden mixing:
rms(total) = 0.12108E-02 rms(broyden)= 0.12105E-02
rms(prec ) = 0.24052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8654
6.2572 2.9996 2.3971 2.0380 1.0424 1.0424 1.0108 1.0108 0.9122 0.9043
0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.17313865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59248406
PAW double counting = 8736.16789763 -8748.18651533
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -1202.37489324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01997407 eV
energy without entropy = -62.03157080 energy(sigma->0) = -62.02383965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5873577E-03 (-0.4633895E-05)
number of electron 76.0000080 magnetization
augmentation part 11.1708772 magnetization
Broyden mixing:
rms(total) = 0.94857E-03 rms(broyden)= 0.94830E-03
rms(prec ) = 0.13101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9090
6.8097 3.2191 2.4498 2.1386 1.2749 1.2749 0.9793 0.9793 1.0594 0.9000
0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.16449699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59170688
PAW double counting = 8737.07423906 -8749.09289028
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1202.38331154
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02056143 eV
energy without entropy = -62.03215815 energy(sigma->0) = -62.02442700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1943729E-03 (-0.9482281E-06)
number of electron 76.0000080 magnetization
augmentation part 11.1708441 magnetization
Broyden mixing:
rms(total) = 0.35497E-03 rms(broyden)= 0.35478E-03
rms(prec ) = 0.54930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.2228 3.6886 2.5990 2.2945 1.9115 1.0606 1.0606 1.1145 0.9370 0.9370
0.9047 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.16389157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59202631
PAW double counting = 8735.18763955 -8747.20690813
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1202.38381341
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02075580 eV
energy without entropy = -62.03235252 energy(sigma->0) = -62.02462137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6812626E-04 (-0.3882682E-06)
number of electron 76.0000080 magnetization
augmentation part 11.1708588 magnetization
Broyden mixing:
rms(total) = 0.17407E-03 rms(broyden)= 0.17399E-03
rms(prec ) = 0.26094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0605
8.0282 4.2822 2.6928 2.4371 1.9755 1.3237 1.3237 0.9768 0.9768 1.0504
1.0504 0.9007 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.16167165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59205363
PAW double counting = 8734.43807104 -8746.45732279
entropy T*S EENTRO = 0.01159671
eigenvalues EBANDS = -1202.38614560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02082393 eV
energy without entropy = -62.03242064 energy(sigma->0) = -62.02468950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2735752E-04 (-0.1531288E-06)
number of electron 76.0000080 magnetization
augmentation part 11.1708522 magnetization
Broyden mixing:
rms(total) = 0.11939E-03 rms(broyden)= 0.11927E-03
rms(prec ) = 0.16146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
8.0792 4.4089 2.8934 2.4437 2.0879 1.5936 1.0739 1.0739 1.1362 0.9527
0.9527 0.9060 0.9060 0.8715 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.16182221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59212900
PAW double counting = 8734.40918583 -8746.42841385
entropy T*S EENTRO = 0.01159671
eigenvalues EBANDS = -1202.38612150
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02085129 eV
energy without entropy = -62.03244800 energy(sigma->0) = -62.02471686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.9094749E-05 (-0.4141543E-07)
number of electron 76.0000080 magnetization
augmentation part 11.1708522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.21009094
-Hartree energ DENC = -7620.16149749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59215545
PAW double counting = 8734.46879704 -8746.48798329
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1202.38652354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02086038 eV
energy without entropy = -62.03245710 energy(sigma->0) = -62.02472595
--------------------------------------------------------------------------------------------------------
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 -96.7660 2 -95.5000 3 -77.9178 4 -86.5807 5 -86.5383
6 -86.6108 7 -84.8915 8 -84.4251 9 -87.7989 10 -85.0113
11 -87.0152 12 -84.5847
E-fermi : -7.2886 XC(G=0): -2.1526 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8335 2.00000
2 -31.2498 2.00000
3 -30.5846 2.00000
4 -30.5520 2.00000
5 -30.5105 2.00000
6 -29.4821 2.00000
7 -28.8380 2.00000
8 -28.7020 2.00000
9 -28.2080 2.00000
10 -20.9089 2.00000
11 -15.1909 2.00000
12 -14.5555 2.00000
13 -13.9130 2.00000
14 -13.6862 2.00000
15 -12.9911 2.00000
16 -12.7922 2.00000
17 -12.6485 2.00000
18 -11.7549 2.00000
19 -11.7140 2.00000
20 -11.4811 2.00000
21 -11.4295 2.00000
22 -11.4050 2.00000
23 -11.3895 2.00000
24 -10.9889 2.00000
25 -10.9009 2.00000
26 -10.7687 2.00000
27 -10.6358 2.00000
28 -10.3671 2.00000
29 -10.1912 2.00000
30 -9.9582 2.00000
31 -9.7391 2.00000
32 -9.5561 2.00000
33 -9.3784 2.00000
34 -8.9279 2.00000
35 -8.8354 2.00000
36 -8.5430 2.00000
37 -8.0908 2.00000
38 -7.4551 1.99578
39 -4.9146 -0.00000
40 -1.6603 0.00000
41 -1.2369 0.00000
42 0.1089 0.00000
43 0.6831 0.00000
44 1.1000 0.00000
45 1.3333 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8345 2.00000
2 -31.2514 2.00000
3 -30.5858 2.00000
4 -30.5532 2.00000
5 -30.5119 2.00000
6 -29.4831 2.00000
7 -28.8396 2.00000
8 -28.7030 2.00000
9 -28.2098 2.00000
10 -20.9093 2.00000
11 -15.1916 2.00000
12 -14.5565 2.00000
13 -13.9140 2.00000
14 -13.6871 2.00000
15 -12.9921 2.00000
16 -12.7931 2.00000
17 -12.6496 2.00000
18 -11.7559 2.00000
19 -11.7150 2.00000
20 -11.4822 2.00000
21 -11.4311 2.00000
22 -11.4062 2.00000
23 -11.3909 2.00000
24 -10.9904 2.00000
25 -10.9024 2.00000
26 -10.7702 2.00000
27 -10.6370 2.00000
28 -10.3686 2.00000
29 -10.1924 2.00000
30 -9.9594 2.00000
31 -9.7401 2.00000
32 -9.5578 2.00000
33 -9.3794 2.00000
34 -8.9291 2.00000
35 -8.8369 2.00000
36 -8.5446 2.00000
37 -8.0924 2.00000
38 -7.4570 1.99996
39 -4.9163 -0.00000
40 -1.6783 0.00000
41 -1.2069 0.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.869 38.900 -0.005 0.001 0.001 -0.009 0.002 0.001
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0.001 0.001 0.002 0.000 4.397 0.003 0.001 8.205
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0.001 0.001 0.003 0.001 8.205 0.006 0.001 15.323
total augmentation occupancy for first ion, spin component: 1
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1.803 -1.157 4.516 -0.404 0.855 -1.422 0.166 -0.363
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0.406 -0.251 -0.363 -0.055 -2.117 0.149 0.021 0.757
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald -94.12472 3296.20706 -1197.87710 135.21172 -5.80047 -253.64966
Hartree 1756.91767 5009.59308 853.64355 56.49552 2.70065 -187.75176
E(xc) -407.91077 -408.00866 -408.44544 0.30830 -0.09602 -0.27725
Local -2738.62264 -9404.41424 -748.47447 -170.29491 16.16136 432.81648
n-local -304.13615 -309.68057 -304.88775 1.38264 4.53030 -0.40534
augment 149.69893 152.66890 151.26284 -2.32203 -1.98579 1.03188
Kinetic 1604.72982 1631.60935 1623.96282 -17.63127 -18.43888 8.08090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3692353 -11.9464439 -10.7369162 3.1499672 -2.9288513 -0.1547495
in kB -21.4198857 -19.1403215 -17.2024438 5.0468060 -4.6925391 -0.2479362
external PRESSURE = -19.2542170 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
-----------------------------------------------------------------------------------------------
0.354E+02 -.225E+02 -.205E+01 -.365E+02 0.253E+02 0.205E+01 0.146E+01 -.305E+01 -.120E+00 -.489E-04 -.860E-04 -.428E-04
-.131E+02 0.543E+02 -.582E+01 0.914E+01 -.620E+02 0.874E+01 0.419E+01 0.723E+01 -.254E+01 -.722E-04 0.227E-04 0.196E-04
0.310E+01 -.148E+02 -.167E+03 -.135E+02 -.260E+01 0.198E+03 0.106E+02 0.171E+02 -.312E+02 -.338E-03 -.110E-03 0.172E-03
0.464E+02 -.205E+03 0.345E+03 -.443E+02 0.231E+03 -.389E+03 -.197E+01 -.267E+02 0.447E+02 0.133E-03 0.818E-04 0.146E-03
-.117E+03 -.208E+03 -.323E+03 0.140E+03 0.235E+03 0.360E+03 -.230E+02 -.270E+02 -.377E+02 -.211E-03 -.121E-03 -.227E-03
0.404E+03 -.431E+02 -.105E+03 -.454E+03 0.340E+02 0.118E+03 0.505E+02 0.879E+01 -.133E+02 0.499E-03 -.153E-03 0.230E-04
0.335E+03 -.362E+02 -.242E+03 -.363E+03 0.611E+02 0.260E+03 0.293E+02 -.252E+02 -.179E+02 0.310E-04 0.419E-03 0.776E-05
0.418E+02 0.250E+03 -.333E+03 -.451E+02 -.282E+03 0.368E+03 0.310E+01 0.309E+02 -.348E+02 -.960E-05 -.223E-03 0.380E-03
-.504E+03 -.169E+03 0.780E+02 0.551E+03 0.186E+03 -.923E+02 -.459E+02 -.166E+02 0.142E+02 -.805E-04 0.137E-03 -.250E-04
0.241E+03 0.202E+03 0.331E+03 -.268E+03 -.219E+03 -.367E+03 0.275E+02 0.174E+02 0.354E+02 -.103E-03 0.451E-04 -.310E-03
-.568E+02 0.232E+02 0.416E+03 0.607E+02 -.273E+02 -.443E+03 -.450E+01 0.581E+01 0.268E+02 -.169E-03 0.216E-03 0.528E-04
-.422E+03 0.173E+03 0.208E+02 0.464E+03 -.180E+03 -.241E+02 -.431E+02 0.746E+01 0.335E+01 -.166E-04 0.144E-03 -.432E-04
-----------------------------------------------------------------------------------------------
-.813E+01 0.397E+01 0.132E+02 -.568E-13 -.114E-12 -.171E-12 0.815E+01 -.397E+01 -.132E+02 -.386E-03 0.371E-03 0.153E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07135 7.62836 5.32349 0.291798 -0.200776 -0.120183
3.48713 3.38153 5.22596 0.261884 -0.503706 0.373501
4.19740 6.08766 5.34440 0.168949 -0.307970 -0.435932
3.14277 8.41265 3.96340 0.103171 -0.061930 -0.206954
3.79333 8.42599 6.48182 0.010559 -0.179114 -0.058908
1.57977 7.35595 5.71304 -0.140638 -0.321826 0.021271
2.46213 4.49764 5.87576 0.617977 -0.330668 -0.075868
3.36265 2.31657 6.40764 -0.238936 -0.425037 0.336779
5.38388 6.64413 4.92403 0.361322 0.279153 -0.072604
2.61865 2.81164 4.00959 0.557362 0.014034 -0.156317
4.01587 4.99743 4.13861 -0.566087 1.644653 0.383249
5.12911 3.16796 5.06497 -1.427361 0.393187 0.011965
-----------------------------------------------------------------------------------
total drift: 0.019181 -0.007170 0.001019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0208603805 eV
energy without entropy= -62.0324570959 energy(sigma->0) = -62.02472595
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.632 0.929 0.485 2.045
2 0.592 0.877 0.488 1.957
3 1.092 1.759 0.032 2.882
4 1.477 3.744 0.006 5.228
5 1.477 3.740 0.006 5.224
6 1.478 3.745 0.007 5.229
7 1.474 3.745 0.005 5.224
8 1.473 3.760 0.006 5.238
9 1.496 3.645 0.014 5.155
10 1.474 3.749 0.006 5.229
11 1.497 3.629 0.005 5.131
12 1.476 3.729 0.005 5.209
--------------------------------------------------
tot 15.64 37.05 1.06 53.75
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 182.824
User time (sec): 181.816
System time (sec): 1.008
Elapsed time (sec): 183.028
Maximum memory used (kb): 907564.
Average memory used (kb): N/A
Minor page faults: 159494
Major page faults: 0
Voluntary context switches: 4458