./iterations/neb0_image04_iter8_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 2024.09.19 23:17:54
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 0.310 0.765 0.538- 6 1.59 4 1.59 5 1.59 3 1.81
2 0.309 0.386 0.536- 10 1.61 7 1.66 8 1.70
3 0.383 0.600 0.522- 9 1.41 1 1.81
4 0.316 0.847 0.403- 1 1.59
5 0.385 0.847 0.652- 1 1.59
6 0.159 0.739 0.580- 1 1.59
7 0.174 0.439 0.616- 2 1.66
8 0.342 0.253 0.637- 2 1.70
9 0.512 0.633 0.475- 3 1.41
10 0.266 0.323 0.393- 2 1.61
11 0.482 0.412 0.395- 12 1.71
12 0.588 0.328 0.500- 11 1.71
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)
0.309895630 0.765050890 0.538142250
0.308758720 0.386029370 0.535655480
0.382653280 0.600497430 0.522273380
0.315957330 0.847272900 0.402593210
0.384789740 0.846577150 0.651806160
0.159145410 0.738878600 0.580011400
0.173615210 0.439033250 0.616274360
0.342338790 0.253344470 0.636698400
0.511626730 0.632776820 0.475421730
0.265861410 0.323466770 0.393335070
0.482184400 0.412049900 0.395366020
0.587577060 0.327774240 0.499693270
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)
0.30989563 0.76505089 0.53814225
0.30875872 0.38602937 0.53565548
0.38265328 0.60049743 0.52227338
0.31595733 0.84727290 0.40259321
0.38478974 0.84657715 0.65180616
0.15914541 0.73887860 0.58001140
0.17361521 0.43903325 0.61627436
0.34233879 0.25334447 0.63669840
0.51162673 0.63277682 0.47542173
0.26586141 0.32346677 0.39333507
0.48218440 0.41204990 0.39536602
0.58757706 0.32777424 0.49969327
position of ions in cartesian coordinates (Angst):
3.09895630 7.65050890 5.38142250
3.08758720 3.86029370 5.35655480
3.82653280 6.00497430 5.22273380
3.15957330 8.47272900 4.02593210
3.84789740 8.46577150 6.51806160
1.59145410 7.38878600 5.80011400
1.73615210 4.39033250 6.16274360
3.42338790 2.53344470 6.36698400
5.11626730 6.32776820 4.75421730
2.65861410 3.23466770 3.93335070
4.82184400 4.12049900 3.95366020
5.87577060 3.27774240 4.99693270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2272
Maximum index for augmentation-charges 4058 (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 : 896
total energy-change (2. order) : 0.7925708E+03 (-0.2563480E+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 = 1510.91141235
-Hartree energ DENC = -7037.14523038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.90399544
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00277739
eigenvalues EBANDS = -427.91042104
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.57084763 eV
energy without entropy = 792.57362502 energy(sigma->0) = 792.57177343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6843895E+03 (-0.6675904E+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 = 1510.91141235
-Hartree energ DENC = -7037.14523038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.90399544
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00450096
eigenvalues EBANDS = -1112.30715242
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.18139460 eV
energy without entropy = 108.17689364 energy(sigma->0) = 108.17989428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1652755E+03 (-0.1647094E+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 = 1510.91141235
-Hartree energ DENC = -7037.14523038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.90399544
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00564675
eigenvalues EBANDS = -1277.58384744
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.09415463 eV
energy without entropy = -57.09980137 energy(sigma->0) = -57.09603687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4821298E+01 (-0.4776836E+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 = 1510.91141235
-Hartree energ DENC = -7037.14523038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.90399544
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.03458403
eigenvalues EBANDS = -1282.36491506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.91545303 eV
energy without entropy = -61.88086900 energy(sigma->0) = -61.90392502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1615272E+00 (-0.1605653E+00)
number of electron 75.9999902 magnetization
augmentation part 12.0053093 magnetization
Broyden mixing:
rms(total) = 0.17875E+01 rms(broyden)= 0.17834E+01
rms(prec ) = 0.22109E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7037.14523038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.90399544
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.03600309
eigenvalues EBANDS = -1282.52502325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.07698027 eV
energy without entropy = -62.04097718 energy(sigma->0) = -62.06497924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1975910E+01 (-0.6173872E+01)
number of electron 75.9999885 magnetization
augmentation part 10.9400803 magnetization
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14769E+01
rms(prec ) = 0.17952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7136.34186363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47247429
PAW double counting = 6280.32887472 -6294.92707537
entropy T*S EENTRO = 0.02273701
eigenvalues EBANDS = -1185.30013346
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.10107030 eV
energy without entropy = -60.12380731 energy(sigma->0) = -60.10864930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) : 0.2987359E+01 (-0.6303132E+00)
number of electron 75.9999892 magnetization
augmentation part 11.0884603 magnetization
Broyden mixing:
rms(total) = 0.66231E+00 rms(broyden)= 0.66182E+00
rms(prec ) = 0.72460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
1.3392 0.6893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7130.02244740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21506351
PAW double counting = 6760.54129881 -6773.92919824
entropy T*S EENTRO = 0.00342344
eigenvalues EBANDS = -1189.56576756
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.11371131 eV
energy without entropy = -57.11713474 energy(sigma->0) = -57.11485245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6913416E+00 (-0.8411658E+00)
number of electron 75.9999927 magnetization
augmentation part 11.3245447 magnetization
Broyden mixing:
rms(total) = 0.13265E+01 rms(broyden)= 0.13197E+01
rms(prec ) = 0.19425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
1.4635 0.4456 0.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7134.35890459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58821992
PAW double counting = 7507.71517396 -7520.19076396
entropy T*S EENTRO = 0.02277458
eigenvalues EBANDS = -1187.22546900
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.80505294 eV
energy without entropy = -57.82782752 energy(sigma->0) = -57.81264447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1009
total energy-change (2. order) : 0.4497080E+00 (-0.1812899E+01)
number of electron 75.9999883 magnetization
augmentation part 10.9824470 magnetization
Broyden mixing:
rms(total) = 0.65786E+00 rms(broyden)= 0.64332E+00
rms(prec ) = 0.86325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
1.8525 0.9959 0.4081 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7137.74622381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85265239
PAW double counting = 7613.50723641 -7625.96228740
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -1183.66223619
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.35534497 eV
energy without entropy = -57.36694246 energy(sigma->0) = -57.35921080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.2300229E+00 (-0.1957957E+00)
number of electron 75.9999902 magnetization
augmentation part 11.1382934 magnetization
Broyden mixing:
rms(total) = 0.34241E+00 rms(broyden)= 0.33895E+00
rms(prec ) = 0.50307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
2.2320 1.0266 0.8287 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7138.38456868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88356317
PAW double counting = 7920.72614712 -7932.67254018
entropy T*S EENTRO = -0.03037891
eigenvalues EBANDS = -1183.29146068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12532203 eV
energy without entropy = -57.09494312 energy(sigma->0) = -57.11519572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.1657089E+00 (-0.2909177E+00)
number of electron 75.9999886 magnetization
augmentation part 10.9868920 magnetization
Broyden mixing:
rms(total) = 0.49195E+00 rms(broyden)= 0.48798E+00
rms(prec ) = 0.69911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
2.3176 1.1935 0.9946 0.5932 0.4474 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.76551518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05916712
PAW double counting = 8060.67389053 -8072.44768616
entropy T*S EENTRO = 0.01487844
eigenvalues EBANDS = -1181.46968186
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29103097 eV
energy without entropy = -57.30590941 energy(sigma->0) = -57.29599045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1797382E+00 (-0.2064033E-01)
number of electron 75.9999886 magnetization
augmentation part 11.0179707 magnetization
Broyden mixing:
rms(total) = 0.32954E+00 rms(broyden)= 0.32951E+00
rms(prec ) = 0.47192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
2.4156 1.4909 1.0122 0.5852 0.5852 0.2982 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.64190538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07149324
PAW double counting = 8053.79473564 -8065.50182786
entropy T*S EENTRO = 0.02642185
eigenvalues EBANDS = -1181.50412642
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.11129279 eV
energy without entropy = -57.13771464 energy(sigma->0) = -57.12010007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2304231E-01 (-0.2506713E-01)
number of electron 75.9999895 magnetization
augmentation part 11.0874385 magnetization
Broyden mixing:
rms(total) = 0.94365E-01 rms(broyden)= 0.87028E-01
rms(prec ) = 0.12562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
2.4143 1.7632 0.9287 0.7638 0.6127 0.6127 0.2943 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.82541463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07998832
PAW double counting = 8044.16103742 -8055.84831673
entropy T*S EENTRO = -0.02616577
eigenvalues EBANDS = -1181.27329522
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.08825048 eV
energy without entropy = -57.06208471 energy(sigma->0) = -57.07952856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.4141682E-01 (-0.1308215E-01)
number of electron 75.9999889 magnetization
augmentation part 11.0376942 magnetization
Broyden mixing:
rms(total) = 0.19634E+00 rms(broyden)= 0.19549E+00
rms(prec ) = 0.28306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
2.4950 1.8515 0.9946 0.7217 0.7217 0.6566 0.6566 0.3583 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.90006488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06456552
PAW double counting = 8030.96553606 -8042.64437475
entropy T*S EENTRO = 0.00597911
eigenvalues EBANDS = -1181.26522450
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12966730 eV
energy without entropy = -57.13564641 energy(sigma->0) = -57.13166034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1489158E-01 (-0.1416459E-01)
number of electron 75.9999897 magnetization
augmentation part 11.0930956 magnetization
Broyden mixing:
rms(total) = 0.11720E+00 rms(broyden)= 0.11453E+00
rms(prec ) = 0.16679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
2.5340 2.5340 1.1724 0.8918 0.8918 0.8620 0.5750 0.5750 0.3583 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.77109155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06353572
PAW double counting = 8018.89219206 -8030.56574839
entropy T*S EENTRO = -0.02933355
eigenvalues EBANDS = -1181.34824614
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.11477572 eV
energy without entropy = -57.08544216 energy(sigma->0) = -57.10499786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.7994971E-02 (-0.8494883E-03)
number of electron 75.9999895 magnetization
augmentation part 11.0807440 magnetization
Broyden mixing:
rms(total) = 0.46201E-01 rms(broyden)= 0.46176E-01
rms(prec ) = 0.67787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.7178 2.2259 1.6064 0.8998 0.8998 0.8648 0.8648 0.5775 0.5775 0.2982
0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.73126006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05774512
PAW double counting = 8005.42905920 -8017.10103290
entropy T*S EENTRO = -0.02343177
eigenvalues EBANDS = -1181.39776642
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12277069 eV
energy without entropy = -57.09933892 energy(sigma->0) = -57.11496010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1345695E-02 (-0.6428898E-03)
number of electron 75.9999894 magnetization
augmentation part 11.0689675 magnetization
Broyden mixing:
rms(total) = 0.18854E-01 rms(broyden)= 0.17832E-01
rms(prec ) = 0.25476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
2.9329 2.3942 1.7059 1.4612 0.9797 0.9797 0.7833 0.7833 0.2982 0.3586
0.5688 0.5688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.72730830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06007596
PAW double counting = 8007.64362884 -8019.31424460
entropy T*S EENTRO = -0.01720908
eigenvalues EBANDS = -1181.41297534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12411638 eV
energy without entropy = -57.10690731 energy(sigma->0) = -57.11838002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.3155978E-02 (-0.8258191E-03)
number of electron 75.9999895 magnetization
augmentation part 11.0822670 magnetization
Broyden mixing:
rms(total) = 0.56464E-01 rms(broyden)= 0.56193E-01
rms(prec ) = 0.81822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
3.3572 2.4319 2.1963 1.1027 1.0475 1.0475 0.8852 0.7653 0.7653 0.2982
0.3586 0.5680 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.56479399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05248255
PAW double counting = 8006.89557357 -8018.56749621
entropy T*S EENTRO = -0.02474750
eigenvalues EBANDS = -1181.56220691
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12727236 eV
energy without entropy = -57.10252486 energy(sigma->0) = -57.11902319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1451352E-02 (-0.2628056E-03)
number of electron 75.9999894 magnetization
augmentation part 11.0748087 magnetization
Broyden mixing:
rms(total) = 0.15891E-01 rms(broyden)= 0.15665E-01
rms(prec ) = 0.22899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
3.9606 2.6321 2.1967 1.2631 1.0665 1.0665 0.9761 0.9761 0.7660 0.7660
0.2982 0.3586 0.5675 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.52087685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05209828
PAW double counting = 8007.84299351 -8019.51559678
entropy T*S EENTRO = -0.02065967
eigenvalues EBANDS = -1181.60769564
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12582101 eV
energy without entropy = -57.10516134 energy(sigma->0) = -57.11893445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1090870E-02 (-0.3688972E-04)
number of electron 75.9999894 magnetization
augmentation part 11.0722482 magnetization
Broyden mixing:
rms(total) = 0.22025E-02 rms(broyden)= 0.11312E-02
rms(prec ) = 0.18759E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
4.7464 2.6351 2.2959 1.9686 1.1644 0.9800 0.9800 0.9173 0.9173 0.7620
0.7620 0.2982 0.3586 0.5676 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.48961283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05110389
PAW double counting = 8009.09220174 -8020.76544908
entropy T*S EENTRO = -0.01915293
eigenvalues EBANDS = -1181.63991881
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12691188 eV
energy without entropy = -57.10775895 energy(sigma->0) = -57.12052757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4480441E-03 (-0.5177781E-05)
number of electron 75.9999894 magnetization
augmentation part 11.0731592 magnetization
Broyden mixing:
rms(total) = 0.61189E-02 rms(broyden)= 0.61180E-02
rms(prec ) = 0.89099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
6.0161 2.9562 2.5352 2.1495 1.2571 0.9579 0.9579 1.0488 0.9809 0.9809
0.2982 0.3586 0.5675 0.5675 0.7667 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.47158682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05075858
PAW double counting = 8009.39171407 -8021.06571262
entropy T*S EENTRO = -0.01971177
eigenvalues EBANDS = -1181.65673750
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12735992 eV
energy without entropy = -57.10764816 energy(sigma->0) = -57.12078933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5780530E-04 (-0.3662081E-05)
number of electron 75.9999894 magnetization
augmentation part 11.0723392 magnetization
Broyden mixing:
rms(total) = 0.16804E-02 rms(broyden)= 0.16312E-02
rms(prec ) = 0.23561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
6.7059 3.0468 2.5048 2.1653 1.6102 1.1464 0.9738 0.9738 1.0632 0.2982
0.3586 0.5675 0.5675 0.8990 0.8990 0.7682 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.46278967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05081351
PAW double counting = 8009.47803038 -8021.15199765
entropy T*S EENTRO = -0.01921234
eigenvalues EBANDS = -1181.66617808
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12741773 eV
energy without entropy = -57.10820538 energy(sigma->0) = -57.12101361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4952704E-04 (-0.1967293E-05)
number of electron 75.9999894 magnetization
augmentation part 11.0717433 magnetization
Broyden mixing:
rms(total) = 0.17997E-02 rms(broyden)= 0.17573E-02
rms(prec ) = 0.25519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
7.2686 3.4925 2.7491 2.2227 2.2227 1.1989 1.1989 0.2982 0.3586 0.5675
0.5675 0.9455 0.9455 1.0053 0.9168 0.9168 0.7691 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.45767980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05076512
PAW double counting = 8009.43924795 -8021.11310834
entropy T*S EENTRO = -0.01886525
eigenvalues EBANDS = -1181.67174308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12746725 eV
energy without entropy = -57.10860200 energy(sigma->0) = -57.12117884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.2284815E-04 (-0.1908461E-06)
number of electron 75.9999894 magnetization
augmentation part 11.0716814 magnetization
Broyden mixing:
rms(total) = 0.21201E-02 rms(broyden)= 0.21173E-02
rms(prec ) = 0.30673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
7.3638 3.6334 2.6788 2.4511 2.0912 1.2367 1.2367 0.2982 0.3586 0.5675
0.5675 0.9491 0.9491 0.9915 0.9060 0.9060 0.7656 0.7656 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.45344725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05066459
PAW double counting = 8009.32944900 -8021.00325193
entropy T*S EENTRO = -0.01883959
eigenvalues EBANDS = -1181.67598106
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12749010 eV
energy without entropy = -57.10865051 energy(sigma->0) = -57.12121024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4228956E-05 (-0.3984566E-06)
number of electron 75.9999894 magnetization
augmentation part 11.0716814 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1510.91141235
-Hartree energ DENC = -7140.45192990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05061034
PAW double counting = 8009.26044700 -8020.93429592
entropy T*S EENTRO = -0.01900172
eigenvalues EBANDS = -1181.67724028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.12749433 eV
energy without entropy = -57.10849262 energy(sigma->0) = -57.12116043
--------------------------------------------------------------------------------------------------------
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 -96.2527 2 -97.1639 3 -76.2624 4 -86.1529 5 -86.0983
6 -86.0660 7 -85.6762 8 -85.4730 9 -87.1349 10 -85.8167
11 -85.9461 12 -85.1002
E-fermi : -6.7079 XC(G=0): -2.2321 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6273 2.00000
2 -30.7178 2.00000
3 -30.1676 2.00000
4 -30.0717 2.00000
5 -30.0344 2.00000
6 -29.6197 2.00000
7 -29.4293 2.00000
8 -29.1038 2.00000
9 -26.8358 2.00000
10 -20.3619 2.00000
11 -14.5972 2.00000
12 -14.2538 2.00000
13 -13.2294 2.00000
14 -12.7901 2.00000
15 -12.4737 2.00000
16 -12.2981 2.00000
17 -12.1941 2.00000
18 -11.9886 2.00000
19 -11.7769 2.00000
20 -11.6457 2.00000
21 -11.2420 2.00000
22 -11.0482 2.00000
23 -10.9552 2.00000
24 -10.9424 2.00000
25 -10.4789 2.00000
26 -10.4453 2.00000
27 -10.3601 2.00000
28 -10.3456 2.00000
29 -10.2004 2.00000
30 -9.9385 2.00000
31 -9.8996 2.00000
32 -9.6102 2.00000
33 -9.3479 2.00000
34 -9.2971 2.00000
35 -8.6055 2.00000
36 -8.1217 2.00000
37 -7.9336 2.00000
38 -6.8301 1.84994
39 -6.5838 0.14191
40 -3.7099 -0.00000
41 -1.8569 -0.00000
42 -0.4179 0.00000
43 0.5126 0.00000
44 0.7035 0.00000
45 1.2638 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6287 2.00000
2 -30.7193 2.00000
3 -30.1687 2.00000
4 -30.0730 2.00000
5 -30.0355 2.00000
6 -29.6210 2.00000
7 -29.4308 2.00000
8 -29.1052 2.00000
9 -26.8376 2.00000
10 -20.3622 2.00000
11 -14.5979 2.00000
12 -14.2543 2.00000
13 -13.2302 2.00000
14 -12.7911 2.00000
15 -12.4746 2.00000
16 -12.2989 2.00000
17 -12.1951 2.00000
18 -11.9902 2.00000
19 -11.7778 2.00000
20 -11.6473 2.00000
21 -11.2432 2.00000
22 -11.0495 2.00000
23 -10.9569 2.00000
24 -10.9439 2.00000
25 -10.4803 2.00000
26 -10.4468 2.00000
27 -10.3612 2.00000
28 -10.3469 2.00000
29 -10.2020 2.00000
30 -9.9403 2.00000
31 -9.9011 2.00000
32 -9.6116 2.00000
33 -9.3493 2.00000
34 -9.2987 2.00000
35 -8.6068 2.00000
36 -8.1236 2.00000
37 -7.9354 2.00000
38 -6.8313 1.85509
39 -6.5851 0.14774
40 -3.7100 -0.00000
41 -1.8669 -0.00000
42 -0.3661 0.00000
43 0.4894 0.00000
44 0.8004 0.00000
45 0.9677 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6287 2.00000
2 -30.7192 2.00000
3 -30.1686 2.00000
4 -30.0731 2.00000
5 -30.0355 2.00000
6 -29.6208 2.00000
7 -29.4308 2.00000
8 -29.1054 2.00000
9 -26.8375 2.00000
10 -20.3622 2.00000
11 -14.5995 2.00000
12 -14.2533 2.00000
13 -13.2295 2.00000
14 -12.7902 2.00000
15 -12.4728 2.00000
16 -12.3010 2.00000
17 -12.1972 2.00000
18 -11.9898 2.00000
19 -11.7777 2.00000
20 -11.6469 2.00000
21 -11.2429 2.00000
22 -11.0471 2.00000
23 -10.9570 2.00000
24 -10.9436 2.00000
25 -10.4799 2.00000
26 -10.4495 2.00000
27 -10.3623 2.00000
28 -10.3481 2.00000
29 -10.2005 2.00000
30 -9.9397 2.00000
31 -9.9004 2.00000
32 -9.6124 2.00000
33 -9.3507 2.00000
34 -9.2965 2.00000
35 -8.6089 2.00000
36 -8.1241 2.00000
37 -7.9355 2.00000
38 -6.8307 1.85229
39 -6.5858 0.15058
40 -3.6953 -0.00000
41 -1.8559 -0.00000
42 -0.4610 0.00000
43 0.4330 0.00000
44 0.6474 0.00000
45 1.3528 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.6287 2.00000
2 -30.7188 2.00000
3 -30.1684 2.00000
4 -30.0733 2.00000
5 -30.0358 2.00000
6 -29.6210 2.00000
7 -29.4310 2.00000
8 -29.1053 2.00000
9 -26.8376 2.00000
10 -20.3622 2.00000
11 -14.5977 2.00000
12 -14.2544 2.00000
13 -13.2303 2.00000
14 -12.7911 2.00000
15 -12.4746 2.00000
16 -12.2992 2.00000
17 -12.1954 2.00000
18 -11.9899 2.00000
19 -11.7779 2.00000
20 -11.6475 2.00000
21 -11.2436 2.00000
22 -11.0493 2.00000
23 -10.9563 2.00000
24 -10.9438 2.00000
25 -10.4799 2.00000
26 -10.4465 2.00000
27 -10.3612 2.00000
28 -10.3471 2.00000
29 -10.2021 2.00000
30 -9.9404 2.00000
31 -9.9008 2.00000
32 -9.6116 2.00000
33 -9.3494 2.00000
34 -9.2987 2.00000
35 -8.6066 2.00000
36 -8.1236 2.00000
37 -7.9353 2.00000
38 -6.8318 1.85693
39 -6.5850 0.14721
40 -3.7103 -0.00000
41 -1.8598 -0.00000
42 -0.3546 0.00000
43 0.3787 0.00000
44 0.8449 0.00000
45 0.9526 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.6287 2.00000
2 -30.7189 2.00000
3 -30.1687 2.00000
4 -30.0728 2.00000
5 -30.0357 2.00000
6 -29.6207 2.00000
7 -29.4307 2.00000
8 -29.1054 2.00000
9 -26.8374 2.00000
10 -20.3622 2.00000
11 -14.5995 2.00000
12 -14.2533 2.00000
13 -13.2296 2.00000
14 -12.7901 2.00000
15 -12.4726 2.00000
16 -12.3011 2.00000
17 -12.1968 2.00000
18 -11.9902 2.00000
19 -11.7774 2.00000
20 -11.6469 2.00000
21 -11.2425 2.00000
22 -11.0471 2.00000
23 -10.9570 2.00000
24 -10.9433 2.00000
25 -10.4798 2.00000
26 -10.4495 2.00000
27 -10.3621 2.00000
28 -10.3482 2.00000
29 -10.2007 2.00000
30 -9.9399 2.00000
31 -9.9006 2.00000
32 -9.6121 2.00000
33 -9.3509 2.00000
34 -9.2964 2.00000
35 -8.6084 2.00000
36 -8.1240 2.00000
37 -7.9350 2.00000
38 -6.8304 1.85118
39 -6.5856 0.14970
40 -3.6943 -0.00000
41 -1.8622 -0.00000
42 -0.4213 0.00000
43 0.4443 0.00000
44 0.8057 0.00000
45 1.0798 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.6287 2.00000
2 -30.7191 2.00000
3 -30.1689 2.00000
4 -30.0728 2.00000
5 -30.0356 2.00000
6 -29.6207 2.00000
7 -29.4305 2.00000
8 -29.1053 2.00000
9 -26.8374 2.00000
10 -20.3622 2.00000
11 -14.5996 2.00000
12 -14.2532 2.00000
13 -13.2295 2.00000
14 -12.7900 2.00000
15 -12.4725 2.00000
16 -12.3012 2.00000
17 -12.1969 2.00000
18 -11.9897 2.00000
19 -11.7775 2.00000
20 -11.6468 2.00000
21 -11.2429 2.00000
22 -11.0472 2.00000
23 -10.9572 2.00000
24 -10.9436 2.00000
25 -10.4802 2.00000
26 -10.4494 2.00000
27 -10.3618 2.00000
28 -10.3481 2.00000
29 -10.2005 2.00000
30 -9.9397 2.00000
31 -9.9009 2.00000
32 -9.6120 2.00000
33 -9.3506 2.00000
34 -9.2964 2.00000
35 -8.6089 2.00000
36 -8.1240 2.00000
37 -7.9350 2.00000
38 -6.8303 1.85062
39 -6.5858 0.15042
40 -3.6947 -0.00000
41 -1.8557 -0.00000
42 -0.4125 0.00000
43 0.4071 0.00000
44 0.8042 0.00000
45 0.9395 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.6286 2.00000
2 -30.7190 2.00000
3 -30.1688 2.00000
4 -30.0731 2.00000
5 -30.0355 2.00000
6 -29.6210 2.00000
7 -29.4308 2.00000
8 -29.1050 2.00000
9 -26.8373 2.00000
10 -20.3622 2.00000
11 -14.5977 2.00000
12 -14.2541 2.00000
13 -13.2302 2.00000
14 -12.7910 2.00000
15 -12.4744 2.00000
16 -12.2990 2.00000
17 -12.1951 2.00000
18 -11.9898 2.00000
19 -11.7777 2.00000
20 -11.6474 2.00000
21 -11.2433 2.00000
22 -11.0495 2.00000
23 -10.9568 2.00000
24 -10.9438 2.00000
25 -10.4800 2.00000
26 -10.4466 2.00000
27 -10.3611 2.00000
28 -10.3468 2.00000
29 -10.2021 2.00000
30 -9.9401 2.00000
31 -9.9010 2.00000
32 -9.6115 2.00000
33 -9.3495 2.00000
34 -9.2987 2.00000
35 -8.6066 2.00000
36 -8.1234 2.00000
37 -7.9353 2.00000
38 -6.8318 1.85723
39 -6.5855 0.14947
40 -3.7094 -0.00000
41 -1.8656 -0.00000
42 -0.3120 0.00000
43 0.4159 0.00000
44 0.8925 0.00000
45 1.0266 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.6277 2.00000
2 -30.7182 2.00000
3 -30.1677 2.00000
4 -30.0718 2.00000
5 -30.0344 2.00000
6 -29.6196 2.00000
7 -29.4296 2.00000
8 -29.1042 2.00000
9 -26.8363 2.00000
10 -20.3619 2.00000
11 -14.5989 2.00000
12 -14.2527 2.00000
13 -13.2289 2.00000
14 -12.7892 2.00000
15 -12.4716 2.00000
16 -12.3003 2.00000
17 -12.1962 2.00000
18 -11.9889 2.00000
19 -11.7765 2.00000
20 -11.6459 2.00000
21 -11.2419 2.00000
22 -11.0462 2.00000
23 -10.9562 2.00000
24 -10.9426 2.00000
25 -10.4789 2.00000
26 -10.4487 2.00000
27 -10.3607 2.00000
28 -10.3471 2.00000
29 -10.1997 2.00000
30 -9.9382 2.00000
31 -9.8996 2.00000
32 -9.6108 2.00000
33 -9.3498 2.00000
34 -9.2952 2.00000
35 -8.6074 2.00000
36 -8.1230 2.00000
37 -7.9338 2.00000
38 -6.8295 1.84706
39 -6.5840 0.14263
40 -3.6928 -0.00000
41 -1.8594 -0.00000
42 -0.3777 0.00000
43 0.4186 0.00000
44 0.9632 0.00000
45 1.0163 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
19.904 27.779 0.004 -0.002 0.003 0.007 -0.003 0.005
27.779 38.774 0.005 -0.003 0.004 0.009 -0.005 0.007
0.004 0.005 4.383 -0.000 0.001 8.179 -0.001 0.002
-0.002 -0.003 -0.000 4.386 -0.000 -0.001 8.184 -0.001
0.003 0.004 0.001 -0.000 4.386 0.002 -0.001 8.186
0.007 0.009 8.179 -0.001 0.002 15.273 -0.001 0.004
-0.003 -0.005 -0.001 8.184 -0.001 -0.001 15.283 -0.001
0.005 0.007 0.002 -0.001 8.186 0.004 -0.001 15.285
total augmentation occupancy for first ion, spin component: 1
12.390 -6.670 1.243 0.242 -0.733 -0.533 -0.102 0.314
-6.670 3.815 -0.851 -0.155 0.481 0.349 0.063 -0.198
1.243 -0.851 5.179 -0.238 0.713 -1.655 0.102 -0.310
0.242 -0.155 -0.238 6.183 0.125 0.101 -2.113 -0.049
-0.733 0.481 0.713 0.125 5.820 -0.310 -0.049 -1.966
-0.533 0.349 -1.655 0.101 -0.310 0.557 -0.042 0.131
-0.102 0.063 0.102 -2.113 -0.049 -0.042 0.757 0.019
0.314 -0.198 -0.310 -0.049 -1.966 0.131 0.019 0.697
------------------------ 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 330.96356 2456.30312 -1276.35995 -169.02535 -25.77717 -426.90058
Hartree 2143.37419 4261.65473 735.41476 -144.91369 7.40863 -327.26236
E(xc) -405.10633 -405.59617 -405.97430 0.11480 -0.10251 -0.43100
Local -3539.60206 -7830.91198 -549.13425 311.30842 2.35137 753.93286
n-local -305.74227 -309.09586 -304.97590 -2.71102 -2.94295 2.14538
augment 147.64940 153.81280 149.58451 1.33420 3.30375 -1.31537
Kinetic 1593.87751 1632.17665 1613.85097 2.74818 18.69844 2.50150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.5073606 -21.5780757 -17.5155214 -1.1444692 2.9395620 2.6704356
in kB -23.2433643 -34.5719038 -28.0629712 -1.8336426 4.7096996 4.2785114
external PRESSURE = -28.6260798 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
-----------------------------------------------------------------------------------------------
0.170E+02 -.280E+02 -.628E+01 -.184E+02 0.279E+02 0.699E+01 0.109E+01 -.437E+00 -.500E+00 -.210E-02 0.464E-02 0.210E-03
-.688E+01 -.150E+02 -.447E+02 -.270E+01 0.850E+01 0.443E+02 0.929E+01 0.592E+01 0.927E+00 0.249E-02 -.432E-02 -.181E-02
0.856E+02 0.291E+02 -.758E+02 -.102E+03 -.409E+02 0.837E+02 0.156E+02 0.108E+02 -.781E+01 0.635E-03 -.501E-02 -.127E-02
0.347E+02 -.203E+03 0.327E+03 -.330E+02 0.230E+03 -.369E+03 -.164E+01 -.267E+02 0.431E+02 -.521E-03 0.528E-02 -.262E-02
-.144E+03 -.193E+03 -.302E+03 0.168E+03 0.219E+03 0.338E+03 -.236E+02 -.263E+02 -.363E+02 0.432E-03 0.579E-02 0.237E-02
0.374E+03 -.616E+02 -.107E+03 -.422E+03 0.534E+02 0.120E+03 0.480E+02 0.831E+01 -.135E+02 -.476E-02 0.218E-02 0.118E-02
0.324E+03 0.782E+00 -.203E+03 -.360E+03 0.115E+02 0.225E+03 0.375E+02 -.124E+02 -.228E+02 -.266E-02 -.379E-02 0.620E-03
-.212E+02 0.234E+03 -.272E+03 0.283E+02 -.266E+03 0.296E+03 -.691E+01 0.349E+02 -.258E+02 0.365E-02 -.637E-03 -.234E-02
-.417E+03 -.159E+03 0.103E+03 0.461E+03 0.165E+03 -.119E+03 -.440E+02 -.665E+01 0.166E+02 0.151E-01 -.354E-02 -.728E-02
0.224E+03 0.171E+03 0.323E+03 -.235E+03 -.191E+03 -.365E+03 0.110E+02 0.197E+02 0.432E+02 0.515E-02 -.161E-02 -.135E-02
-.132E+03 0.177E+02 0.353E+03 0.134E+03 -.124E+02 -.368E+03 -.216E+01 -.604E+01 0.160E+02 0.114E-01 -.135E-01 0.458E-02
-.373E+03 0.199E+03 -.101E+03 0.383E+03 -.206E+03 0.108E+03 -.102E+02 0.702E+01 -.640E+01 -.518E-02 0.276E-02 -.773E-02
-----------------------------------------------------------------------------------------------
-.340E+02 -.816E+01 -.667E+01 -.227E-12 0.000E+00 -.128E-12 0.340E+02 0.817E+01 0.670E+01 0.236E-01 -.118E-01 -.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09896 7.65051 5.38142 -0.277153 -0.503377 0.200882
3.08759 3.86029 5.35655 -0.294322 -0.573583 0.482687
3.82653 6.00497 5.22273 -0.633850 -0.891633 0.067602
3.15957 8.47273 4.02593 0.104080 -0.260724 0.189244
3.84790 8.46577 6.51806 -0.025927 -0.166830 -0.219686
1.59145 7.38879 5.80011 0.179205 0.076304 -0.076520
1.73615 4.39033 6.16274 1.683072 -0.115983 -1.164929
3.42339 2.53344 6.36698 0.223645 2.606462 -1.757285
5.11627 6.32777 4.75422 -0.232375 -0.086401 0.486923
2.65861 3.23467 3.93335 -0.480700 0.521176 0.989549
4.82184 4.12050 3.95366 -0.239428 -0.755435 0.980847
5.87577 3.27774 4.99693 -0.006247 0.150025 -0.179314
-----------------------------------------------------------------------------------
total drift: 0.007695 -0.004697 0.020626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.1274943317 eV
energy without entropy= -57.1084926164 energy(sigma->0) = -57.12116043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.928 0.485 2.037
2 0.594 0.735 0.333 1.662
3 1.019 1.901 0.022 2.942
4 1.476 3.741 0.006 5.224
5 1.476 3.741 0.006 5.224
6 1.476 3.744 0.006 5.226
7 1.479 3.712 0.005 5.196
8 1.480 3.692 0.004 5.177
9 1.496 3.630 0.012 5.138
10 1.479 3.727 0.006 5.212
11 1.506 3.558 0.003 5.067
12 1.506 3.535 0.003 5.044
--------------------------------------------------
tot 15.61 36.64 0.89 53.15
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 197.190
User time (sec): 196.274
System time (sec): 0.916
Elapsed time (sec): 197.373
Maximum memory used (kb): 917212.
Average memory used (kb): N/A
Minor page faults: 173933
Major page faults: 0
Voluntary context switches: 4352