./iterations/neb0_image06_iter57_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:10:23
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 0.305 0.769 0.536- 4 1.57 6 1.57 5 1.58 3 1.86
2 0.336 0.350 0.511- 8 1.58 10 1.60 7 1.64 11 1.65 12 2.19
3 0.414 0.619 0.549- 9 1.35 1 1.86
4 0.314 0.842 0.398- 1 1.57
5 0.378 0.849 0.651- 1 1.58
6 0.155 0.742 0.575- 1 1.57
7 0.233 0.456 0.580- 2 1.64
8 0.351 0.248 0.631- 2 1.58
9 0.530 0.659 0.493- 3 1.35
10 0.242 0.282 0.402- 2 1.60
11 0.416 0.454 0.410- 2 1.65
12 0.551 0.305 0.511- 2 2.19
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)
0.304645900 0.768508720 0.536378520
0.336365930 0.350190800 0.511065280
0.414182830 0.619022980 0.549118070
0.314106370 0.841911580 0.398038600
0.378295520 0.848525300 0.651377750
0.154747500 0.741550290 0.574536250
0.232534330 0.455934180 0.580311660
0.350766710 0.248288860 0.630890010
0.530464080 0.658799540 0.492886130
0.241740500 0.281755860 0.401798270
0.415859370 0.453502190 0.409827790
0.550694710 0.304761470 0.511042440
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)
0.30464590 0.76850872 0.53637852
0.33636593 0.35019080 0.51106528
0.41418283 0.61902298 0.54911807
0.31410637 0.84191158 0.39803860
0.37829552 0.84852530 0.65137775
0.15474750 0.74155029 0.57453625
0.23253433 0.45593418 0.58031166
0.35076671 0.24828886 0.63089001
0.53046408 0.65879954 0.49288613
0.24174050 0.28175586 0.40179827
0.41585937 0.45350219 0.40982779
0.55069471 0.30476147 0.51104244
position of ions in cartesian coordinates (Angst):
3.04645900 7.68508720 5.36378520
3.36365930 3.50190800 5.11065280
4.14182830 6.19022980 5.49118070
3.14106370 8.41911580 3.98038600
3.78295520 8.48525300 6.51377750
1.54747500 7.41550290 5.74536250
2.32534330 4.55934180 5.80311660
3.50766710 2.48288860 6.30890010
5.30464080 6.58799540 4.92886130
2.41740500 2.81755860 4.01798270
4.15859370 4.53502190 4.09827790
5.50694710 3.04761470 5.11042440
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2274
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7912460E+03 (-0.2593085E+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 = 1793.48359813
-Hartree energ DENC = -7295.22545805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00813999
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00251472
eigenvalues EBANDS = -454.83669297
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.24597048 eV
energy without entropy = 791.24345575 energy(sigma->0) = 791.24513223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6913496E+03 (-0.6747913E+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 = 1793.48359813
-Hartree energ DENC = -7295.22545805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00813999
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00330293
eigenvalues EBANDS = -1146.18705960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.89639205 eV
energy without entropy = 99.89308912 energy(sigma->0) = 99.89529107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1618421E+03 (-0.1613358E+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 = 1793.48359813
-Hartree energ DENC = -7295.22545805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00813999
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00444969
eigenvalues EBANDS = -1308.03031556
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.94571715 eV
energy without entropy = -61.95016684 energy(sigma->0) = -61.94720038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4339472E+01 (-0.4318954E+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 = 1793.48359813
-Hartree energ DENC = -7295.22545805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00813999
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163629
eigenvalues EBANDS = -1312.37697453
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.28518953 eV
energy without entropy = -66.29682581 energy(sigma->0) = -66.28906829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7700794E-01 (-0.7689273E-01)
number of electron 76.0000289 magnetization
augmentation part 12.0816072 magnetization
Broyden mixing:
rms(total) = 0.20084E+01 rms(broyden)= 0.20048E+01
rms(prec ) = 0.24281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7295.22545805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00813999
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1312.45394255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.36219747 eV
energy without entropy = -66.37379383 energy(sigma->0) = -66.36606292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.4422369E+01 (-0.5126529E+01)
number of electron 76.0000313 magnetization
augmentation part 10.9804778 magnetization
Broyden mixing:
rms(total) = 0.21720E+01 rms(broyden)= 0.21637E+01
rms(prec ) = 0.28514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7396.72786751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82430558
PAW double counting = 6489.49681174 -6504.41039325
entropy T*S EENTRO = 0.03356211
eigenvalues EBANDS = -1210.37234950
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.93982891 eV
energy without entropy = -61.97339102 energy(sigma->0) = -61.95101628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3162362E+00 (-0.8388986E+01)
number of electron 76.0000271 magnetization
augmentation part 11.2952772 magnetization
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10220E+01
rms(prec ) = 0.13143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
1.3080 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7395.28691841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68067307
PAW double counting = 6896.96800353 -6910.97916313
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1212.23388645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.62359270 eV
energy without entropy = -61.63518948 energy(sigma->0) = -61.62745829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1070645E+01 (-0.1058732E+00)
number of electron 76.0000269 magnetization
augmentation part 11.2172709 magnetization
Broyden mixing:
rms(total) = 0.64676E+00 rms(broyden)= 0.64597E+00
rms(prec ) = 0.90325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
0.3388 1.0051 1.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7405.91899058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37842945
PAW double counting = 7913.28845457 -7926.50266191
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -1202.02587797
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55294786 eV
energy without entropy = -60.56454453 energy(sigma->0) = -60.55681342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8720151E+00 (-0.2687250E+00)
number of electron 76.0000285 magnetization
augmentation part 11.0867718 magnetization
Broyden mixing:
rms(total) = 0.59493E+00 rms(broyden)= 0.59109E+00
rms(prec ) = 0.83108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
1.9248 1.0449 0.3654 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.33564831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82787714
PAW double counting = 8783.20017978 -8795.47635200
entropy T*S EENTRO = -0.05961603
eigenvalues EBANDS = -1198.05347528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68093278 eV
energy without entropy = -59.62131675 energy(sigma->0) = -59.66106077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.1106426E+00 (-0.3038097E+00)
number of electron 76.0000271 magnetization
augmentation part 11.1913673 magnetization
Broyden mixing:
rms(total) = 0.30388E+00 rms(broyden)= 0.29935E+00
rms(prec ) = 0.47065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
2.0754 1.1302 0.9696 0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.00726470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77108959
PAW double counting = 8757.76715906 -8769.99237252
entropy T*S EENTRO = 0.03978189
eigenvalues EBANDS = -1198.58607063
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.79157540 eV
energy without entropy = -59.83135729 energy(sigma->0) = -59.80483603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1498139E+00 (-0.1389836E-01)
number of electron 76.0000269 magnetization
augmentation part 11.1805275 magnetization
Broyden mixing:
rms(total) = 0.25485E+00 rms(broyden)= 0.25452E+00
rms(prec ) = 0.40179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
2.0463 1.6885 1.0093 0.6443 0.3557 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.85966830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85951656
PAW double counting = 8838.93423206 -8851.03334573
entropy T*S EENTRO = 0.04427520
eigenvalues EBANDS = -1197.80287322
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64176152 eV
energy without entropy = -59.68603672 energy(sigma->0) = -59.65651992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1732468E+00 (-0.2761369E+00)
number of electron 76.0000308 magnetization
augmentation part 11.0303489 magnetization
Broyden mixing:
rms(total) = 0.12269E+01 rms(broyden)= 0.12200E+01
rms(prec ) = 0.17792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
1.9244 1.9244 0.9436 0.8296 0.3379 0.3379 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.76039775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89028580
PAW double counting = 8831.41694529 -8843.45152181
entropy T*S EENTRO = -0.06933148
eigenvalues EBANDS = -1198.05709024
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.81500828 eV
energy without entropy = -59.74567680 energy(sigma->0) = -59.79189779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1003
total energy-change (2. order) : 0.2935015E+00 (-0.3753022E+00)
number of electron 76.0000269 magnetization
augmentation part 11.1896641 magnetization
Broyden mixing:
rms(total) = 0.31318E+00 rms(broyden)= 0.29376E+00
rms(prec ) = 0.45006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.2721 1.9969 1.2333 0.9405 0.8460 0.3397 0.3397 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.99306850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94880897
PAW double counting = 8804.83810730 -8816.89264450
entropy T*S EENTRO = 0.04800167
eigenvalues EBANDS = -1197.68681364
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52150679 eV
energy without entropy = -59.56950846 energy(sigma->0) = -59.53750734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.9916519E-01 (-0.1852228E-01)
number of electron 76.0000280 magnetization
augmentation part 11.1355086 magnetization
Broyden mixing:
rms(total) = 0.16859E+00 rms(broyden)= 0.16711E+00
rms(prec ) = 0.22446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.1916 1.9959 1.3178 1.0121 0.7993 0.3397 0.3397 0.1792 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7411.45802275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91380526
PAW double counting = 8812.32276139 -8824.36088741
entropy T*S EENTRO = -0.03039375
eigenvalues EBANDS = -1197.22403663
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62067197 eV
energy without entropy = -59.59027822 energy(sigma->0) = -59.61054072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.2575513E-02 (-0.8719597E-02)
number of electron 76.0000272 magnetization
augmentation part 11.1709261 magnetization
Broyden mixing:
rms(total) = 0.16489E+00 rms(broyden)= 0.16300E+00
rms(prec ) = 0.25196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
2.3893 2.2831 1.1637 1.1637 1.1053 0.5329 0.5329 0.3405 0.3405 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7411.33557095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90505804
PAW double counting = 8808.28993077 -8820.33306911
entropy T*S EENTRO = 0.01975128
eigenvalues EBANDS = -1197.38029841
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61809646 eV
energy without entropy = -59.63784774 energy(sigma->0) = -59.62468022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.9793316E-04 (-0.8554110E-03)
number of electron 76.0000274 magnetization
augmentation part 11.1615116 magnetization
Broyden mixing:
rms(total) = 0.78180E-01 rms(broyden)= 0.78094E-01
rms(prec ) = 0.11950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.7447 2.0353 1.4027 1.4027 1.2026 0.7989 0.7702 0.3400 0.3400 0.3610
0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7411.17469880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89941930
PAW double counting = 8797.45521572 -8809.48899881
entropy T*S EENTRO = -0.00090928
eigenvalues EBANDS = -1197.52412857
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61799853 eV
energy without entropy = -59.61708924 energy(sigma->0) = -59.61769543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.4117704E-02 (-0.1587499E-02)
number of electron 76.0000278 magnetization
augmentation part 11.1465210 magnetization
Broyden mixing:
rms(total) = 0.64098E-01 rms(broyden)= 0.62957E-01
rms(prec ) = 0.94785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.9307 2.0218 1.5471 1.5471 1.0803 0.9007 0.9007 0.7112 0.3401 0.3401
0.3740 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.95997832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89099896
PAW double counting = 8799.35422832 -8811.38470015
entropy T*S EENTRO = -0.02977783
eigenvalues EBANDS = -1197.70898912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62211623 eV
energy without entropy = -59.59233840 energy(sigma->0) = -59.61219029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2731039E-02 (-0.7140704E-03)
number of electron 76.0000275 magnetization
augmentation part 11.1579926 magnetization
Broyden mixing:
rms(total) = 0.39625E-01 rms(broyden)= 0.39161E-01
rms(prec ) = 0.57264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
3.2735 2.2771 2.2771 1.3080 1.3080 1.0072 1.0072 0.6694 0.6694 0.3401
0.3401 0.3713 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.90518018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88570551
PAW double counting = 8800.09701558 -8812.12736145
entropy T*S EENTRO = -0.01101634
eigenvalues EBANDS = -1197.78011231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62484727 eV
energy without entropy = -59.61383093 energy(sigma->0) = -59.62117516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.4526297E-02 (-0.4545468E-03)
number of electron 76.0000274 magnetization
augmentation part 11.1658381 magnetization
Broyden mixing:
rms(total) = 0.11381E+00 rms(broyden)= 0.11356E+00
rms(prec ) = 0.16673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
3.7130 2.4767 2.4767 1.2926 1.2926 0.9561 0.8796 0.8796 0.6498 0.6498
0.3401 0.3401 0.3709 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.84708505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88235121
PAW double counting = 8803.76234624 -8815.79822814
entropy T*S EENTRO = 0.00380768
eigenvalues EBANDS = -1197.84866743
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62937357 eV
energy without entropy = -59.63318125 energy(sigma->0) = -59.63064279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4607650E-02 (-0.5086760E-03)
number of electron 76.0000275 magnetization
augmentation part 11.1562329 magnetization
Broyden mixing:
rms(total) = 0.33242E-01 rms(broyden)= 0.32794E-01
rms(prec ) = 0.45552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
3.6549 2.4842 2.4842 1.2323 1.2323 1.0158 1.0158 1.0656 0.6511 0.6511
0.5114 0.3401 0.3401 0.3719 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.81160682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88424411
PAW double counting = 8805.75822744 -8817.79412373
entropy T*S EENTRO = -0.01282765
eigenvalues EBANDS = -1197.86478118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62476592 eV
energy without entropy = -59.61193827 energy(sigma->0) = -59.62049003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.2873491E-02 (-0.1487593E-03)
number of electron 76.0000277 magnetization
augmentation part 11.1513797 magnetization
Broyden mixing:
rms(total) = 0.17482E-01 rms(broyden)= 0.16745E-01
rms(prec ) = 0.24797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
4.7833 2.5240 2.1335 2.1335 1.2392 1.2392 0.9986 0.9986 0.7678 0.7678
0.6783 0.6029 0.3401 0.3401 0.3713 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.77879489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88145863
PAW double counting = 8805.53153517 -8817.56645284
entropy T*S EENTRO = -0.02076740
eigenvalues EBANDS = -1197.89071999
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62763941 eV
energy without entropy = -59.60687201 energy(sigma->0) = -59.62071694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1836039E-02 (-0.1805886E-04)
number of electron 76.0000277 magnetization
augmentation part 11.1503963 magnetization
Broyden mixing:
rms(total) = 0.24874E-01 rms(broyden)= 0.24784E-01
rms(prec ) = 0.37127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
5.9714 2.8656 2.1949 2.1949 1.5636 1.1295 1.0230 1.0230 0.8557 0.8557
0.7300 0.7117 0.6384 0.3401 0.3401 0.3713 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.75256131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87961252
PAW double counting = 8804.79458855 -8816.82989468
entropy T*S EENTRO = -0.02187652
eigenvalues EBANDS = -1197.91544592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62947545 eV
energy without entropy = -59.60759892 energy(sigma->0) = -59.62218327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4114501E-04 (-0.8008882E-04)
number of electron 76.0000276 magnetization
augmentation part 11.1541970 magnetization
Broyden mixing:
rms(total) = 0.92618E-02 rms(broyden)= 0.89433E-02
rms(prec ) = 0.13544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
6.6532 2.6834 2.4474 2.4474 1.7214 1.1188 1.1188 0.8792 0.8792 1.0530
0.9825 0.6853 0.6516 0.6516 0.3401 0.3401 0.3713 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.75059070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87874462
PAW double counting = 8804.77172818 -8816.80765442
entropy T*S EENTRO = -0.01525658
eigenvalues EBANDS = -1197.92258960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62951659 eV
energy without entropy = -59.61426001 energy(sigma->0) = -59.62443107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2991977E-03 (-0.5579085E-05)
number of electron 76.0000276 magnetization
augmentation part 11.1533097 magnetization
Broyden mixing:
rms(total) = 0.18395E-02 rms(broyden)= 0.18346E-02
rms(prec ) = 0.26639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
7.2023 3.3131 2.5762 1.8888 1.7491 1.7491 1.1174 1.0505 1.0505 0.9056
0.9056 0.9000 0.7299 0.6533 0.6533 0.3401 0.3401 0.3713 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.75307399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87890177
PAW double counting = 8804.33365371 -8816.36987244
entropy T*S EENTRO = -0.01675443
eigenvalues EBANDS = -1197.91877233
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62981579 eV
energy without entropy = -59.61306136 energy(sigma->0) = -59.62423098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.8556451E-04 (-0.1040810E-05)
number of electron 76.0000276 magnetization
augmentation part 11.1529955 magnetization
Broyden mixing:
rms(total) = 0.17306E-02 rms(broyden)= 0.17106E-02
rms(prec ) = 0.21117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
7.3836 3.5790 2.5360 2.2598 2.2598 1.5110 0.9064 0.9064 1.1069 1.0462
1.0462 0.9509 0.9509 0.1732 0.3401 0.3401 0.3713 0.7029 0.6422 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.75415988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87903912
PAW double counting = 8804.45291062 -8816.48889589
entropy T*S EENTRO = -0.01723209
eigenvalues EBANDS = -1197.91766515
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62990135 eV
energy without entropy = -59.61266926 energy(sigma->0) = -59.62415732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2186264E-04 (-0.4711029E-06)
number of electron 76.0000276 magnetization
augmentation part 11.1531805 magnetization
Broyden mixing:
rms(total) = 0.61027E-03 rms(broyden)= 0.59249E-03
rms(prec ) = 0.88424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
7.6806 3.9492 2.6901 2.1678 2.1678 2.0276 1.0745 1.0745 1.1051 1.1051
0.9033 0.9033 0.9675 0.9251 0.1732 0.3401 0.3401 0.3713 0.7072 0.6464
0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.75190003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87891922
PAW double counting = 8804.42770157 -8816.46360964
entropy T*S EENTRO = -0.01703467
eigenvalues EBANDS = -1197.92010158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62992322 eV
energy without entropy = -59.61288855 energy(sigma->0) = -59.62424499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.1368126E-04 (-0.7816779E-07)
number of electron 76.0000276 magnetization
augmentation part 11.1532033 magnetization
Broyden mixing:
rms(total) = 0.57540E-03 rms(broyden)= 0.57260E-03
rms(prec ) = 0.83713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
7.7495 3.9994 2.6129 2.6129 2.1233 2.1233 1.2407 1.2407 1.1251 1.0314
1.0314 0.8986 0.8986 0.8795 0.8795 0.1732 0.3401 0.3401 0.3713 0.7042
0.6479 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.74827705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87875949
PAW double counting = 8804.37923992 -8816.41499956
entropy T*S EENTRO = -0.01707409
eigenvalues EBANDS = -1197.92368753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62993690 eV
energy without entropy = -59.61286281 energy(sigma->0) = -59.62424553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.5735081E-05 (-0.3147312E-07)
number of electron 76.0000276 magnetization
augmentation part 11.1532033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1793.48359813
-Hartree energ DENC = -7410.74698859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87873500
PAW double counting = 8804.36946418 -8816.40521574
entropy T*S EENTRO = -0.01714802
eigenvalues EBANDS = -1197.92489138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62994263 eV
energy without entropy = -59.61279461 energy(sigma->0) = -59.62422663
--------------------------------------------------------------------------------------------------------
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 -96.7901 2 -95.7404 3 -77.7159 4 -86.7519 5 -86.7264
6 -86.6914 7 -85.0459 8 -85.0639 9 -88.6944 10 -84.9255
11 -86.1838 12 -83.3458
E-fermi : -7.1811 XC(G=0): -2.1926 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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44 0.9907 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -30.7247 2.00000
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5 -30.3351 2.00000
6 -29.5224 2.00000
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12 -14.0429 2.00000
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17 -12.8055 2.00000
18 -12.1101 2.00000
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20 -11.6343 2.00000
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22 -11.5444 2.00000
23 -11.5388 2.00000
24 -11.0545 2.00000
25 -10.9501 2.00000
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36 -7.7554 2.00038
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41 -1.1989 0.00000
42 -0.1420 0.00000
43 0.6639 0.00000
44 0.7792 0.00000
45 1.2698 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5317 2.00000
2 -31.3778 2.00000
3 -30.7249 2.00000
4 -30.6751 2.00000
5 -30.3351 2.00000
6 -29.5226 2.00000
7 -28.9356 2.00000
8 -28.8617 2.00000
9 -26.2720 2.00000
10 -21.1477 2.00000
11 -15.4629 2.00000
12 -14.0426 2.00000
13 -14.0008 2.00000
14 -13.6831 2.00000
15 -13.3120 2.00000
16 -12.9099 2.00000
17 -12.8058 2.00000
18 -12.1069 2.00000
19 -11.8062 2.00000
20 -11.6402 2.00000
21 -11.5668 2.00000
22 -11.5418 2.00000
23 -11.5322 2.00000
24 -11.0576 2.00000
25 -10.9497 2.00000
26 -10.7638 2.00000
27 -10.6042 2.00000
28 -10.5254 2.00000
29 -10.0749 2.00000
30 -10.0235 2.00000
31 -9.8238 2.00000
32 -9.1704 2.00000
33 -9.0212 2.00000
34 -8.8304 2.00000
35 -7.9388 2.00000
36 -7.7556 2.00037
37 -7.3758 2.04437
38 -7.2836 1.75373
39 -7.0711 0.20731
40 -1.6954 0.00000
41 -1.1206 0.00000
42 -0.4341 0.00000
43 0.7362 0.00000
44 1.0939 0.00000
45 1.3670 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.5316 2.00000
2 -31.3776 2.00000
3 -30.7250 2.00000
4 -30.6753 2.00000
5 -30.3352 2.00000
6 -29.5224 2.00000
7 -28.9356 2.00000
8 -28.8618 2.00000
9 -26.2721 2.00000
10 -21.1477 2.00000
11 -15.4629 2.00000
12 -14.0427 2.00000
13 -14.0017 2.00000
14 -13.6811 2.00000
15 -13.3118 2.00000
16 -12.9111 2.00000
17 -12.8054 2.00000
18 -12.1100 2.00000
19 -11.8053 2.00000
20 -11.6342 2.00000
21 -11.5641 2.00000
22 -11.5439 2.00000
23 -11.5391 2.00000
24 -11.0548 2.00000
25 -10.9502 2.00000
26 -10.7624 2.00000
27 -10.6042 2.00000
28 -10.5251 2.00000
29 -10.0747 2.00000
30 -10.0234 2.00000
31 -9.8249 2.00000
32 -9.1730 2.00000
33 -9.0209 2.00000
34 -8.8304 2.00000
35 -7.9373 2.00000
36 -7.7551 2.00038
37 -7.3761 2.04474
38 -7.2838 1.75507
39 -7.0705 0.20455
40 -1.7015 0.00000
41 -1.2073 0.00000
42 -0.1405 0.00000
43 0.4936 0.00000
44 0.8961 0.00000
45 1.3036 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.5316 2.00000
2 -31.3778 2.00000
3 -30.7247 2.00000
4 -30.6752 2.00000
5 -30.3353 2.00000
6 -29.5223 2.00000
7 -28.9359 2.00000
8 -28.8613 2.00000
9 -26.2720 2.00000
10 -21.1476 2.00000
11 -15.4630 2.00000
12 -14.0424 2.00000
13 -14.0009 2.00000
14 -13.6832 2.00000
15 -13.3120 2.00000
16 -12.9097 2.00000
17 -12.8057 2.00000
18 -12.1068 2.00000
19 -11.8061 2.00000
20 -11.6402 2.00000
21 -11.5667 2.00000
22 -11.5416 2.00000
23 -11.5322 2.00000
24 -11.0577 2.00000
25 -10.9496 2.00000
26 -10.7635 2.00000
27 -10.6041 2.00000
28 -10.5253 2.00000
29 -10.0752 2.00000
30 -10.0234 2.00000
31 -9.8239 2.00000
32 -9.1704 2.00000
33 -9.0205 2.00000
34 -8.8304 2.00000
35 -7.9386 2.00000
36 -7.7555 2.00038
37 -7.3757 2.04418
38 -7.2831 1.75121
39 -7.0709 0.20664
40 -1.7094 0.00000
41 -1.0915 0.00000
42 -0.3982 0.00000
43 0.7715 0.00000
44 0.9799 0.00000
45 1.2395 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.5315 2.00000
2 -31.3780 2.00000
3 -30.7245 2.00000
4 -30.6752 2.00000
5 -30.3355 2.00000
6 -29.5220 2.00000
7 -28.9355 2.00000
8 -28.8616 2.00000
9 -26.2720 2.00000
10 -21.1477 2.00000
11 -15.4628 2.00000
12 -14.0427 2.00000
13 -14.0006 2.00000
14 -13.6829 2.00000
15 -13.3120 2.00000
16 -12.9096 2.00000
17 -12.8057 2.00000
18 -12.1069 2.00000
19 -11.8061 2.00000
20 -11.6405 2.00000
21 -11.5669 2.00000
22 -11.5415 2.00000
23 -11.5318 2.00000
24 -11.0577 2.00000
25 -10.9494 2.00000
26 -10.7636 2.00000
27 -10.6043 2.00000
28 -10.5253 2.00000
29 -10.0754 2.00000
30 -10.0237 2.00000
31 -9.8240 2.00000
32 -9.1705 2.00000
33 -9.0206 2.00000
34 -8.8300 2.00000
35 -7.9391 2.00000
36 -7.7555 2.00037
37 -7.3755 2.04398
38 -7.2832 1.75183
39 -7.0716 0.20986
40 -1.6948 0.00000
41 -1.0987 0.00000
42 -0.4034 0.00000
43 0.6250 0.00000
44 1.1610 0.00000
45 1.1835 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.5315 2.00000
2 -31.3780 2.00000
3 -30.7247 2.00000
4 -30.6749 2.00000
5 -30.3354 2.00000
6 -29.5221 2.00000
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8 -28.8614 2.00000
9 -26.2720 2.00000
10 -21.1478 2.00000
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12 -14.0427 2.00000
13 -14.0017 2.00000
14 -13.6811 2.00000
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24 -11.0549 2.00000
25 -10.9500 2.00000
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27 -10.6038 2.00000
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29 -10.0747 2.00000
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31 -9.8251 2.00000
32 -9.1728 2.00000
33 -9.0207 2.00000
34 -8.8298 2.00000
35 -7.9374 2.00000
36 -7.7553 2.00038
37 -7.3760 2.04463
38 -7.2837 1.75469
39 -7.0705 0.20480
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41 -1.1757 0.00000
42 -0.1276 0.00000
43 0.5724 0.00000
44 0.8960 0.00000
45 1.0989 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.5306 2.00000
2 -31.3770 2.00000
3 -30.7236 2.00000
4 -30.6739 2.00000
5 -30.3343 2.00000
6 -29.5212 2.00000
7 -28.9347 2.00000
8 -28.8604 2.00000
9 -26.2708 2.00000
10 -21.1474 2.00000
11 -15.4623 2.00000
12 -14.0419 2.00000
13 -14.0000 2.00000
14 -13.6823 2.00000
15 -13.3109 2.00000
16 -12.9087 2.00000
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20 -11.6395 2.00000
21 -11.5660 2.00000
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23 -11.5312 2.00000
24 -11.0566 2.00000
25 -10.9488 2.00000
26 -10.7626 2.00000
27 -10.6030 2.00000
28 -10.5241 2.00000
29 -10.0743 2.00000
30 -10.0225 2.00000
31 -9.8231 2.00000
32 -9.1691 2.00000
33 -9.0194 2.00000
34 -8.8289 2.00000
35 -7.9380 2.00000
36 -7.7545 2.00039
37 -7.3745 2.04278
38 -7.2818 1.74430
39 -7.0698 0.20091
40 -1.7056 0.00000
41 -1.0712 0.00000
42 -0.3710 0.00000
43 0.6831 0.00000
44 1.1088 0.00000
45 1.2824 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.976 27.880 -0.000 -0.001 -0.002 -0.000 -0.001 -0.004
27.880 38.917 -0.000 -0.001 -0.003 -0.000 -0.001 -0.005
-0.000 -0.000 4.397 -0.001 0.002 8.206 -0.001 0.003
-0.001 -0.001 -0.001 4.400 0.000 -0.001 8.212 0.000
-0.002 -0.003 0.002 0.000 4.399 0.003 0.000 8.210
-0.000 -0.000 8.206 -0.001 0.003 15.324 -0.002 0.006
-0.001 -0.001 -0.001 8.212 0.000 -0.002 15.335 0.001
-0.004 -0.005 0.003 0.000 8.210 0.006 0.001 15.332
total augmentation occupancy for first ion, spin component: 1
12.866 -7.011 1.536 0.219 -0.708 -0.625 -0.083 0.287
-7.011 4.075 -1.018 -0.144 0.492 0.389 0.049 -0.186
1.536 -1.018 4.631 -0.430 0.723 -1.458 0.174 -0.321
0.219 -0.144 -0.430 6.627 0.165 0.175 -2.292 -0.067
-0.708 0.492 0.723 0.165 6.343 -0.322 -0.067 -2.156
-0.625 0.389 -1.458 0.175 -0.322 0.490 -0.069 0.134
-0.083 0.049 0.174 -2.292 -0.067 -0.069 0.829 0.026
0.287 -0.186 -0.321 -0.067 -2.156 0.134 0.026 0.770
------------------------ 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 119.63002 2997.80070 -1323.95190 50.60488 -21.95988 -243.40754
Hartree 1955.34920 4751.56091 703.83168 -15.08449 36.66565 -159.05102
E(xc) -407.05881 -407.73674 -408.04661 0.14968 -0.10921 -0.39896
Local -3150.29888 -8854.38797 -465.74089 -16.75737 -18.02602 389.19127
n-local -306.24457 -307.61561 -301.52486 1.96035 -0.15277 0.20961
augment 149.87824 152.95602 150.27410 -2.08000 0.82275 1.36578
Kinetic 1604.43214 1638.56155 1615.18303 -16.43077 1.87509 11.87152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2340266 -8.7825029 -9.8968110 2.3622720 -0.8843831 -0.2193442
in kB -22.8054348 -14.0711270 -15.8564462 3.7847786 -1.4169385 -0.3514283
external PRESSURE = -17.5776693 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
-----------------------------------------------------------------------------------------------
0.370E+02 -.221E+02 0.121E+00 -.367E+02 0.232E+02 0.110E+00 -.410E+00 -.108E+01 -.970E-01 0.119E-02 -.124E-02 0.149E-03
-.162E+02 0.674E+02 -.374E+01 0.792E+01 -.697E+02 0.425E+01 0.861E+01 0.208E+01 -.704E+00 -.132E-02 0.132E-02 -.211E-04
0.274E+02 0.208E+02 -.159E+03 -.407E+02 -.461E+02 0.182E+03 0.136E+02 0.254E+02 -.230E+02 0.154E-03 0.116E-02 -.869E-03
0.382E+02 -.187E+03 0.346E+03 -.354E+02 0.212E+03 -.392E+03 -.273E+01 -.251E+02 0.460E+02 0.782E-03 -.129E-02 0.495E-03
-.118E+03 -.208E+03 -.316E+03 0.142E+03 0.234E+03 0.353E+03 -.235E+02 -.261E+02 -.370E+02 0.490E-03 -.228E-02 -.618E-03
0.393E+03 -.448E+02 -.102E+03 -.443E+03 0.356E+02 0.115E+03 0.505E+02 0.893E+01 -.129E+02 0.183E-02 -.697E-03 -.817E-04
0.334E+03 -.473E+02 -.213E+03 -.364E+03 0.721E+02 0.232E+03 0.300E+02 -.248E+02 -.192E+02 0.959E-03 0.214E-02 -.271E-03
0.813E+01 0.245E+03 -.334E+03 -.277E+01 -.276E+03 0.372E+03 -.544E+01 0.313E+02 -.369E+02 -.193E-02 0.349E-03 0.786E-03
-.474E+03 -.140E+03 0.113E+03 0.522E+03 0.151E+03 -.134E+03 -.478E+02 -.107E+02 0.212E+02 -.502E-02 -.423E-03 0.194E-02
0.265E+03 0.206E+03 0.302E+03 -.294E+03 -.226E+03 -.334E+03 0.295E+02 0.193E+02 0.324E+02 -.537E-03 0.506E-03 -.361E-03
-.130E+03 -.307E+02 0.376E+03 0.152E+03 0.520E+02 -.403E+03 -.227E+02 -.205E+02 0.266E+02 -.206E-02 0.512E-02 0.752E-03
-.378E+03 0.158E+03 -.524E+01 0.392E+03 -.162E+03 0.542E+01 -.157E+02 0.332E+01 -.296E+00 -.706E-03 0.103E-02 -.177E-03
-----------------------------------------------------------------------------------------------
-.139E+02 0.181E+02 0.385E+01 0.568E-13 0.000E+00 0.213E-13 0.139E+02 -.181E+02 -.385E+01 -.616E-02 0.568E-02 0.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04646 7.68509 5.36379 -0.063414 0.067773 0.133900
3.36366 3.50191 5.11065 0.363688 -0.248087 -0.190633
4.14183 6.19023 5.49118 0.332521 0.021530 0.101057
3.14106 8.41912 3.98039 0.094116 0.002727 -0.237034
3.78296 8.48525 6.51378 -0.035250 0.147607 0.050039
1.54747 7.41550 5.74536 0.042944 -0.198341 -0.003829
2.32534 4.55934 5.80312 0.434061 -0.019461 -0.114299
3.50767 2.48289 6.30890 -0.086948 -0.455793 0.495819
5.30464 6.58800 4.92886 0.183627 0.300327 -0.005659
2.41740 2.81756 4.01798 0.409678 -0.459532 -0.013320
4.15859 4.53502 4.09828 -0.284225 0.748305 -0.102540
5.50695 3.04761 5.11042 -1.390799 0.092944 -0.113501
-----------------------------------------------------------------------------------
total drift: -0.004282 0.014086 -0.000433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6299426331 eV
energy without entropy= -59.6127946133 energy(sigma->0) = -59.62422663
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.636 0.944 0.493 2.072
2 0.592 0.881 0.493 1.966
3 1.103 1.769 0.029 2.901
4 1.477 3.745 0.007 5.228
5 1.478 3.737 0.006 5.222
6 1.478 3.742 0.007 5.227
7 1.473 3.747 0.005 5.225
8 1.476 3.751 0.006 5.234
9 1.498 3.630 0.015 5.143
10 1.474 3.751 0.006 5.231
11 1.486 3.705 0.005 5.196
12 1.488 3.612 0.001 5.101
--------------------------------------------------
tot 15.66 37.01 1.07 53.75
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 203.068
User time (sec): 201.964
System time (sec): 1.104
Elapsed time (sec): 203.483
Maximum memory used (kb): 915308.
Average memory used (kb): N/A
Minor page faults: 206772
Major page faults: 0
Voluntary context switches: 4993