./iterations/neb0_image02_iter5_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 23:07:23
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 0.304 0.759 0.542- 6 1.59 5 1.59 4 1.59 3 1.76
2 0.292 0.411 0.539- 10 1.57 7 1.59 8 1.64 3 1.95
3 0.362 0.593 0.526- 9 1.45 1 1.76 2 1.95
4 0.314 0.841 0.406- 1 1.59
5 0.384 0.838 0.653- 1 1.59
6 0.152 0.745 0.586- 1 1.59
7 0.154 0.442 0.612- 2 1.59
8 0.356 0.297 0.637- 2 1.64
9 0.497 0.609 0.477- 3 1.45
10 0.269 0.342 0.400- 2 1.57
11 0.515 0.363 0.389- 12 1.48
12 0.626 0.333 0.480- 11 1.48
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)
0.303593300 0.758654430 0.541980800
0.291908180 0.411309840 0.539101240
0.361652890 0.593113000 0.526242160
0.313838230 0.840693220 0.406289800
0.384413080 0.838288150 0.653167720
0.151602370 0.745386530 0.585844240
0.153541400 0.442020830 0.611857360
0.356331580 0.296673860 0.637073210
0.497118960 0.608567390 0.476815760
0.269354170 0.341625620 0.399868390
0.514762250 0.363000200 0.388546990
0.626287320 0.333418720 0.480483080
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)
0.30359330 0.75865443 0.54198080
0.29190818 0.41130984 0.53910124
0.36165289 0.59311300 0.52624216
0.31383823 0.84069322 0.40628980
0.38441308 0.83828815 0.65316772
0.15160237 0.74538653 0.58584424
0.15354140 0.44202083 0.61185736
0.35633158 0.29667386 0.63707321
0.49711896 0.60856739 0.47681576
0.26935417 0.34162562 0.39986839
0.51476225 0.36300020 0.38854699
0.62628732 0.33341872 0.48048308
position of ions in cartesian coordinates (Angst):
3.03593300 7.58654430 5.41980800
2.91908180 4.11309840 5.39101240
3.61652890 5.93113000 5.26242160
3.13838230 8.40693220 4.06289800
3.84413080 8.38288150 6.53167720
1.51602370 7.45386530 5.85844240
1.53541400 4.42020830 6.11857360
3.56331580 2.96673860 6.37073210
4.97118960 6.08567390 4.76815760
2.69354170 3.41625620 3.99868390
5.14762250 3.63000200 3.88546990
6.26287320 3.33418720 4.80483080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7863198E+03 (-0.2582446E+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 = 1501.15768762
-Hartree energ DENC = -7015.06103025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67842830
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00042704
eigenvalues EBANDS = -447.26954580
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.31983557 eV
energy without entropy = 786.31940853 energy(sigma->0) = 786.31969322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6823828E+03 (-0.6664349E+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 = 1501.15768762
-Hartree energ DENC = -7015.06103025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67842830
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00148903
eigenvalues EBANDS = -1129.65337989
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.93706347 eV
energy without entropy = 103.93557443 energy(sigma->0) = 103.93656712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1631291E+03 (-0.1625647E+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 = 1501.15768762
-Hartree energ DENC = -7015.06103025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67842830
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01070933
eigenvalues EBANDS = -1292.79174523
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.19208158 eV
energy without entropy = -59.20279091 energy(sigma->0) = -59.19565135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4966731E+01 (-0.4939621E+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 = 1501.15768762
-Hartree energ DENC = -7015.06103025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67842830
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -1297.75936422
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.15881273 eV
energy without entropy = -64.17040990 energy(sigma->0) = -64.16267845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.5857417E-01 (-0.5846872E-01)
number of electron 75.9999877 magnetization
augmentation part 11.8650465 magnetization
Broyden mixing:
rms(total) = 0.19781E+01 rms(broyden)= 0.19693E+01
rms(prec ) = 0.22783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7015.06103025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67842830
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1297.81793759
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.21738690 eV
energy without entropy = -64.22898327 energy(sigma->0) = -64.22125236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.5092791E+01 (-0.1794457E+01)
number of electron 75.9999882 magnetization
augmentation part 11.1561046 magnetization
Broyden mixing:
rms(total) = 0.10600E+01 rms(broyden)= 0.10592E+01
rms(prec ) = 0.11207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
1.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7101.61896162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51832649
PAW double counting = 6391.52112100 -6405.57177047
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -1209.87509953
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12459586 eV
energy without entropy = -59.13619272 energy(sigma->0) = -59.12846148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.2674849E+00 (-0.9551010E-01)
number of electron 75.9999883 magnetization
augmentation part 11.1417125 magnetization
Broyden mixing:
rms(total) = 0.40143E+00 rms(broyden)= 0.40125E+00
rms(prec ) = 0.45081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
1.1177 1.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7112.63955150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35950371
PAW double counting = 7674.84484668 -7687.78782749
entropy T*S EENTRO = -0.01786325
eigenvalues EBANDS = -1200.50641049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85711093 eV
energy without entropy = -58.83924768 energy(sigma->0) = -58.85115651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7086745E-01 (-0.4256782E-01)
number of electron 75.9999883 magnetization
augmentation part 11.1014703 magnetization
Broyden mixing:
rms(total) = 0.23430E+00 rms(broyden)= 0.23399E+00
rms(prec ) = 0.28048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
1.9400 1.0056 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7119.80010274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84334772
PAW double counting = 8210.82379596 -8223.29728352
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1194.39952360
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92797838 eV
energy without entropy = -58.93957477 energy(sigma->0) = -58.93184384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5598993E-01 (-0.9441682E-02)
number of electron 75.9999883 magnetization
augmentation part 11.1069565 magnetization
Broyden mixing:
rms(total) = 0.11961E+00 rms(broyden)= 0.11955E+00
rms(prec ) = 0.15369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.3082 1.0658 1.0658 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7121.19230327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96997240
PAW double counting = 8482.20788263 -8494.33218314
entropy T*S EENTRO = 0.02032474
eigenvalues EBANDS = -1193.43587321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87198845 eV
energy without entropy = -58.89231318 energy(sigma->0) = -58.87876336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1837019E+00 (-0.1499475E+00)
number of electron 75.9999884 magnetization
augmentation part 11.3353212 magnetization
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.16853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
2.3272 1.1546 1.0786 0.6314 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7122.25420193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04532619
PAW double counting = 8582.74283430 -8594.68517341
entropy T*S EENTRO = -0.10267545
eigenvalues EBANDS = -1192.69199147
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05569036 eV
energy without entropy = -58.95301491 energy(sigma->0) = -59.02146521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.3543020E+00 (-0.2832808E+00)
number of electron 75.9999883 magnetization
augmentation part 11.0969015 magnetization
Broyden mixing:
rms(total) = 0.15985E+00 rms(broyden)= 0.12019E+00
rms(prec ) = 0.17513E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.5297 1.5967 1.0039 0.7680 0.7680 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7123.52431646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22079174
PAW double counting = 8598.87110617 -8610.82942581
entropy T*S EENTRO = 0.05032431
eigenvalues EBANDS = -1191.38005972
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70138837 eV
energy without entropy = -58.75171268 energy(sigma->0) = -58.71816314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) :-0.1753196E+00 (-0.1888250E-02)
number of electron 75.9999883 magnetization
augmentation part 11.1011115 magnetization
Broyden mixing:
rms(total) = 0.97624E-01 rms(broyden)= 0.96069E-01
rms(prec ) = 0.13900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.5073 1.9232 0.9762 0.8028 0.8028 0.5907 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.27487411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15906276
PAW double counting = 8584.07556763 -8596.02212033
entropy T*S EENTRO = 0.03093743
eigenvalues EBANDS = -1190.73547274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87670796 eV
energy without entropy = -58.90764539 energy(sigma->0) = -58.88702044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2982183E-03 (-0.7463894E-04)
number of electron 75.9999883 magnetization
augmentation part 11.0982044 magnetization
Broyden mixing:
rms(total) = 0.10716E+00 rms(broyden)= 0.10705E+00
rms(prec ) = 0.15605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
2.5440 2.1421 0.9844 0.9844 0.9499 0.7418 0.7418 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.44036350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15870194
PAW double counting = 8558.59383000 -8570.54282727
entropy T*S EENTRO = 0.03916307
eigenvalues EBANDS = -1190.57510538
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87640974 eV
energy without entropy = -58.91557282 energy(sigma->0) = -58.88946410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.1153503E-01 (-0.1831063E-03)
number of electron 75.9999883 magnetization
augmentation part 11.0966166 magnetization
Broyden mixing:
rms(total) = 0.11237E+00 rms(broyden)= 0.11234E+00
rms(prec ) = 0.16502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.5265 2.3359 1.0900 1.0900 1.0778 0.8157 0.8157 0.6951 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.52904055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15484272
PAW double counting = 8541.59638172 -8553.53805078
entropy T*S EENTRO = 0.04746443
eigenvalues EBANDS = -1190.48666365
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86487471 eV
energy without entropy = -58.91233914 energy(sigma->0) = -58.88069618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 929
total energy-change (2. order) : 0.5224176E-02 (-0.4878537E-04)
number of electron 75.9999883 magnetization
augmentation part 11.0995587 magnetization
Broyden mixing:
rms(total) = 0.95593E-01 rms(broyden)= 0.95589E-01
rms(prec ) = 0.14062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.6671 2.4484 1.3554 1.0992 1.0992 0.9298 0.9298 0.6751 0.6336 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.64177191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15569540
PAW double counting = 8536.05130906 -8547.99439378
entropy T*S EENTRO = 0.04141677
eigenvalues EBANDS = -1190.36209748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85965053 eV
energy without entropy = -58.90106730 energy(sigma->0) = -58.87345612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) : 0.2062169E-02 (-0.2835447E-04)
number of electron 75.9999883 magnetization
augmentation part 11.1048692 magnetization
Broyden mixing:
rms(total) = 0.65902E-01 rms(broyden)= 0.65832E-01
rms(prec ) = 0.96959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.6867 2.1584 2.0488 1.2931 1.0121 1.0121 0.9822 0.7195 0.7195 0.6718
0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.75610550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15461468
PAW double counting = 8534.10538272 -8546.04983175
entropy T*S EENTRO = 0.03038284
eigenvalues EBANDS = -1190.23222276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85758836 eV
energy without entropy = -58.88797120 energy(sigma->0) = -58.86771598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.8683905E-03 (-0.3192699E-04)
number of electron 75.9999883 magnetization
augmentation part 11.1117878 magnetization
Broyden mixing:
rms(total) = 0.29276E-01 rms(broyden)= 0.28969E-01
rms(prec ) = 0.42972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
2.7931 2.7931 2.6671 1.7501 1.0551 0.9839 0.9839 0.8451 0.8451 0.7996
0.6510 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.80584064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15119575
PAW double counting = 8537.15135500 -8549.09499778
entropy T*S EENTRO = 0.01773056
eigenvalues EBANDS = -1190.16809106
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85845675 eV
energy without entropy = -58.87618731 energy(sigma->0) = -58.86436694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 887
total energy-change (2. order) :-0.2375035E-02 (-0.2649937E-04)
number of electron 75.9999883 magnetization
augmentation part 11.1198290 magnetization
Broyden mixing:
rms(total) = 0.14792E-01 rms(broyden)= 0.13860E-01
rms(prec ) = 0.20011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
3.7483 2.9285 2.5053 2.0578 0.9973 0.9973 1.0240 1.0240 0.8090 0.8090
0.7316 0.6649 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.88628657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14841432
PAW double counting = 8539.35611352 -8551.29911350
entropy T*S EENTRO = 0.00410371
eigenvalues EBANDS = -1190.07425468
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86083179 eV
energy without entropy = -58.86493550 energy(sigma->0) = -58.86219969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.1008696E-02 (-0.6912223E-05)
number of electron 75.9999883 magnetization
augmentation part 11.1200572 magnetization
Broyden mixing:
rms(total) = 0.14652E-01 rms(broyden)= 0.14609E-01
rms(prec ) = 0.21222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
4.7523 2.8613 2.4632 1.9732 1.1858 0.9451 0.9451 0.8968 0.8968 0.9619
0.7882 0.7882 0.6567 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.93531483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14812573
PAW double counting = 8539.83145471 -8551.77438335
entropy T*S EENTRO = 0.00382398
eigenvalues EBANDS = -1190.02573813
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86184048 eV
energy without entropy = -58.86566447 energy(sigma->0) = -58.86311515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.3790021E-04 (-0.1310769E-05)
number of electron 75.9999883 magnetization
augmentation part 11.1194745 magnetization
Broyden mixing:
rms(total) = 0.11255E-01 rms(broyden)= 0.11255E-01
rms(prec ) = 0.16496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
5.3221 2.8476 2.1612 2.1612 1.8842 0.1042 1.0673 1.0673 0.9944 0.9034
0.9034 0.8149 0.8149 0.7782 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7124.98384326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14897960
PAW double counting = 8541.26483872 -8553.20790446
entropy T*S EENTRO = 0.00474887
eigenvalues EBANDS = -1189.97881345
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86180258 eV
energy without entropy = -58.86655145 energy(sigma->0) = -58.86338554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3679931E-04 (-0.9496055E-06)
number of electron 75.9999883 magnetization
augmentation part 11.1181109 magnetization
Broyden mixing:
rms(total) = 0.40642E-02 rms(broyden)= 0.39954E-02
rms(prec ) = 0.59249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
5.3802 2.9209 2.9209 2.4774 1.8843 0.1042 1.1448 1.1448 1.0157 1.0157
0.9080 0.9080 0.8244 0.8244 0.8063 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7125.00704771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14964772
PAW double counting = 8541.03851379 -8552.98191956
entropy T*S EENTRO = 0.00695277
eigenvalues EBANDS = -1189.95817781
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86183938 eV
energy without entropy = -58.86879215 energy(sigma->0) = -58.86415697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1274812E-03 (-0.9703869E-06)
number of electron 75.9999883 magnetization
augmentation part 11.1167671 magnetization
Broyden mixing:
rms(total) = 0.31867E-02 rms(broyden)= 0.30679E-02
rms(prec ) = 0.44429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
6.1161 2.8249 2.8249 2.8016 2.1156 1.4460 0.1042 1.0722 1.0722 1.0747
1.0747 0.8465 0.8465 0.8308 0.8308 0.7909 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7125.01886172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15010379
PAW double counting = 8540.76850432 -8552.71198837
entropy T*S EENTRO = 0.00914993
eigenvalues EBANDS = -1189.94906623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86196687 eV
energy without entropy = -58.87111679 energy(sigma->0) = -58.86501684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.3911092E-04 (-0.2986645E-06)
number of electron 75.9999883 magnetization
augmentation part 11.1171162 magnetization
Broyden mixing:
rms(total) = 0.11169E-02 rms(broyden)= 0.11166E-02
rms(prec ) = 0.16180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
6.5766 3.1718 2.8072 2.6623 2.0687 1.8170 0.1042 1.1838 1.1838 0.9871
0.9871 0.6606 0.8267 0.8267 0.8918 0.8918 0.9379 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7125.02188105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14987250
PAW double counting = 8540.77676311 -8552.72017525
entropy T*S EENTRO = 0.00854588
eigenvalues EBANDS = -1189.94532258
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86200598 eV
energy without entropy = -58.87055185 energy(sigma->0) = -58.86485460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1300023E-04 (-0.9636163E-07)
number of electron 75.9999883 magnetization
augmentation part 11.1172686 magnetization
Broyden mixing:
rms(total) = 0.30216E-03 rms(broyden)= 0.29019E-03
rms(prec ) = 0.43138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7064
7.5299 3.2643 3.2643 2.5757 2.2976 1.8450 0.1042 1.2772 1.2772 1.0850
1.0850 0.6606 0.8382 0.8382 0.8576 0.8576 0.9903 0.9611 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7125.02261017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14973652
PAW double counting = 8540.71434068 -8552.65766646
entropy T*S EENTRO = 0.00829964
eigenvalues EBANDS = -1189.94431059
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86201898 eV
energy without entropy = -58.87031862 energy(sigma->0) = -58.86478552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.6316522E-05 (-0.3262512E-07)
number of electron 75.9999883 magnetization
augmentation part 11.1172686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1501.15768762
-Hartree energ DENC = -7125.02262793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14970202
PAW double counting = 8540.66660016 -8552.60989165
entropy T*S EENTRO = 0.00829043
eigenvalues EBANDS = -1189.94428974
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86202529 eV
energy without entropy = -58.87031573 energy(sigma->0) = -58.86478877
--------------------------------------------------------------------------------------------------------
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 -95.7372 2 -96.3423 3 -75.1398 4 -85.7074 5 -85.6428
6 -85.7028 7 -85.7665 8 -85.5866 9 -86.0281 10 -86.1532
11 -87.3360 12 -87.0935
E-fermi : -6.1311 XC(G=0): -2.2278 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.4675 2.00000
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43 0.8187 0.00000
44 1.1337 0.00000
45 1.4293 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -30.5734 2.00000
3 -30.4105 2.00000
4 -30.2143 2.00000
5 -29.8983 2.00000
6 -29.6616 2.00000
7 -29.6035 2.00000
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9 -27.2574 2.00000
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15 -12.4527 2.00000
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20 -11.6945 2.00000
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24 -10.7164 2.00000
25 -10.6106 2.00000
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35 -8.8482 2.00000
36 -8.7803 2.00000
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38 -6.2818 1.95447
39 -5.9812 0.04825
40 -2.1159 -0.00000
41 -1.6452 -0.00000
42 0.2727 0.00000
43 0.6957 0.00000
44 1.0606 0.00000
45 1.2653 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.4690 2.00000
2 -30.5734 2.00000
3 -30.4104 2.00000
4 -30.2144 2.00000
5 -29.8982 2.00000
6 -29.6618 2.00000
7 -29.6035 2.00000
8 -29.4282 2.00000
9 -27.2571 2.00000
10 -20.0415 2.00000
11 -14.5141 2.00000
12 -14.3571 2.00000
13 -13.8789 2.00000
14 -12.8152 2.00000
15 -12.4529 2.00000
16 -12.2721 2.00000
17 -12.1046 2.00000
18 -11.9938 2.00000
19 -11.9462 2.00000
20 -11.6948 2.00000
21 -11.6103 2.00000
22 -10.9338 2.00000
23 -10.7322 2.00000
24 -10.7152 2.00000
25 -10.6101 2.00000
26 -10.5683 2.00000
27 -10.5366 2.00000
28 -10.4445 2.00000
29 -10.1705 2.00000
30 -10.0043 2.00000
31 -9.8533 2.00000
32 -9.7984 2.00000
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34 -9.5002 2.00000
35 -8.8478 2.00000
36 -8.7807 2.00000
37 -8.4851 2.00000
38 -6.2815 1.95353
39 -5.9816 0.04944
40 -2.1076 -0.00000
41 -1.5886 -0.00000
42 -0.0113 0.00000
43 0.6031 0.00000
44 1.1791 0.00000
45 1.6171 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.4689 2.00000
2 -30.5732 2.00000
3 -30.4104 2.00000
4 -30.2142 2.00000
5 -29.8981 2.00000
6 -29.6619 2.00000
7 -29.6036 2.00000
8 -29.4286 2.00000
9 -27.2572 2.00000
10 -20.0415 2.00000
11 -14.5132 2.00000
12 -14.3569 2.00000
13 -13.8799 2.00000
14 -12.8156 2.00000
15 -12.4526 2.00000
16 -12.2720 2.00000
17 -12.1075 2.00000
18 -11.9916 2.00000
19 -11.9459 2.00000
20 -11.6947 2.00000
21 -11.6101 2.00000
22 -10.9378 2.00000
23 -10.7319 2.00000
24 -10.7166 2.00000
25 -10.6103 2.00000
26 -10.5658 2.00000
27 -10.5370 2.00000
28 -10.4413 2.00000
29 -10.1701 2.00000
30 -10.0048 2.00000
31 -9.8522 2.00000
32 -9.7977 2.00000
33 -9.5327 2.00000
34 -9.5002 2.00000
35 -8.8476 2.00000
36 -8.7804 2.00000
37 -8.4843 2.00000
38 -6.2823 1.95594
39 -5.9818 0.04985
40 -2.1098 -0.00000
41 -1.6440 -0.00000
42 0.2672 0.00000
43 0.6526 0.00000
44 0.9697 0.00000
45 1.3983 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.4690 2.00000
2 -30.5731 2.00000
3 -30.4103 2.00000
4 -30.2143 2.00000
5 -29.8981 2.00000
6 -29.6617 2.00000
7 -29.6035 2.00000
8 -29.4284 2.00000
9 -27.2570 2.00000
10 -20.0415 2.00000
11 -14.5142 2.00000
12 -14.3570 2.00000
13 -13.8789 2.00000
14 -12.8152 2.00000
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16 -12.2719 2.00000
17 -12.1049 2.00000
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19 -11.9462 2.00000
20 -11.6945 2.00000
21 -11.6107 2.00000
22 -10.9337 2.00000
23 -10.7326 2.00000
24 -10.7148 2.00000
25 -10.6097 2.00000
26 -10.5682 2.00000
27 -10.5367 2.00000
28 -10.4441 2.00000
29 -10.1701 2.00000
30 -10.0042 2.00000
31 -9.8529 2.00000
32 -9.7981 2.00000
33 -9.5322 2.00000
34 -9.5002 2.00000
35 -8.8481 2.00000
36 -8.7797 2.00000
37 -8.4850 2.00000
38 -6.2811 1.95241
39 -5.9810 0.04745
40 -2.1138 -0.00000
41 -1.5822 -0.00000
42 0.0701 0.00000
43 0.7551 0.00000
44 1.0548 0.00000
45 1.1542 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.4689 2.00000
2 -30.5734 2.00000
3 -30.4106 2.00000
4 -30.2142 2.00000
5 -29.8978 2.00000
6 -29.6618 2.00000
7 -29.6033 2.00000
8 -29.4284 2.00000
9 -27.2570 2.00000
10 -20.0415 2.00000
11 -14.5141 2.00000
12 -14.3572 2.00000
13 -13.8788 2.00000
14 -12.8154 2.00000
15 -12.4528 2.00000
16 -12.2719 2.00000
17 -12.1049 2.00000
18 -11.9936 2.00000
19 -11.9461 2.00000
20 -11.6948 2.00000
21 -11.6102 2.00000
22 -10.9338 2.00000
23 -10.7322 2.00000
24 -10.7151 2.00000
25 -10.6097 2.00000
26 -10.5684 2.00000
27 -10.5367 2.00000
28 -10.4447 2.00000
29 -10.1704 2.00000
30 -10.0042 2.00000
31 -9.8529 2.00000
32 -9.7982 2.00000
33 -9.5320 2.00000
34 -9.5001 2.00000
35 -8.8478 2.00000
36 -8.7805 2.00000
37 -8.4848 2.00000
38 -6.2812 1.95269
39 -5.9816 0.04939
40 -2.1077 -0.00000
41 -1.5814 -0.00000
42 0.0696 0.00000
43 0.7512 0.00000
44 0.9351 0.00000
45 1.0990 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.4688 2.00000
2 -30.5735 2.00000
3 -30.4104 2.00000
4 -30.2141 2.00000
5 -29.8979 2.00000
6 -29.6616 2.00000
7 -29.6036 2.00000
8 -29.4282 2.00000
9 -27.2572 2.00000
10 -20.0415 2.00000
11 -14.5134 2.00000
12 -14.3568 2.00000
13 -13.8798 2.00000
14 -12.8156 2.00000
15 -12.4526 2.00000
16 -12.2720 2.00000
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20 -11.6941 2.00000
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24 -10.7167 2.00000
25 -10.6104 2.00000
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29 -10.1702 2.00000
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31 -9.8522 2.00000
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33 -9.5324 2.00000
34 -9.4998 2.00000
35 -8.8475 2.00000
36 -8.7801 2.00000
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38 -6.2823 1.95579
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44 0.9294 0.00000
45 1.2870 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.4680 2.00000
2 -30.5722 2.00000
3 -30.4097 2.00000
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5 -29.8969 2.00000
6 -29.6606 2.00000
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31 -9.8514 2.00000
32 -9.7971 2.00000
33 -9.5307 2.00000
34 -9.4988 2.00000
35 -8.8458 2.00000
36 -8.7787 2.00000
37 -8.4834 2.00000
38 -6.2800 1.94901
39 -5.9794 0.04271
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41 -1.5751 -0.00000
42 0.1410 0.00000
43 0.8265 0.00000
44 1.1158 0.00000
45 1.2242 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
19.843 27.694 0.006 -0.001 0.002 0.012 -0.003 0.004
27.694 38.656 0.009 -0.002 0.003 0.016 -0.004 0.005
0.006 0.009 4.374 -0.000 0.001 8.161 -0.001 0.002
-0.001 -0.002 -0.000 4.376 -0.001 -0.001 8.166 -0.001
0.002 0.003 0.001 -0.001 4.378 0.002 -0.001 8.169
0.012 0.016 8.161 -0.001 0.002 15.240 -0.001 0.003
-0.003 -0.004 -0.001 8.166 -0.001 -0.001 15.248 -0.002
0.004 0.005 0.002 -0.001 8.169 0.003 -0.002 15.253
total augmentation occupancy for first ion, spin component: 1
12.563 -6.747 1.124 0.214 -0.612 -0.502 -0.093 0.269
-6.747 3.831 -0.795 -0.139 0.405 0.341 0.058 -0.172
1.124 -0.795 5.431 -0.187 0.547 -1.740 0.083 -0.244
0.214 -0.139 -0.187 6.109 0.068 0.083 -2.082 -0.024
-0.612 0.405 0.547 0.068 5.914 -0.243 -0.024 -2.010
-0.502 0.341 -1.740 0.083 -0.243 0.582 -0.035 0.106
-0.093 0.058 0.083 -2.082 -0.024 -0.035 0.745 0.010
0.269 -0.172 -0.244 -0.024 -2.010 0.106 0.010 0.715
------------------------ 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 755.25156 2021.83621 -1275.93486 -295.03514 82.89333 -379.66313
Hartree 2489.73676 3897.50549 737.77966 -233.40544 86.38662 -333.65529
E(xc) -406.39240 -407.04815 -407.15146 -0.01221 -0.08062 -0.13875
Local -4294.44680 -7046.36673 -556.14801 521.97472 -177.68917 725.26724
n-local -302.28866 -309.96589 -307.97641 -1.56347 -1.14372 2.55837
augment 144.78480 156.76078 150.23921 1.27603 1.79254 -3.83554
Kinetic 1581.51083 1646.30866 1626.10397 5.21759 10.03272 -10.65486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7652753 -20.8909756 -13.0092661 -1.5479235 2.1916944 -0.1219602
in kB -18.8500573 -33.4710475 -20.8431512 -2.4800479 3.5114831 -0.1954018
external PRESSURE = -24.3880853 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
-----------------------------------------------------------------------------------------------
0.140E+02 -.360E+02 -.699E+01 -.151E+02 0.350E+02 0.754E+01 0.102E+01 0.217E+00 -.416E+00 -.871E-03 0.228E-02 0.174E-03
0.104E+02 -.135E+02 -.258E+02 -.158E+02 0.108E+02 0.266E+02 0.618E+01 0.412E+01 0.681E+00 0.282E-03 -.258E-02 -.547E-03
0.727E+02 0.735E+01 -.549E+02 -.863E+02 -.110E+02 0.620E+02 0.129E+02 0.162E+01 -.695E+01 -.192E-03 -.132E-02 -.339E-03
0.207E+02 -.213E+03 0.325E+03 -.176E+02 0.239E+03 -.368E+03 -.307E+01 -.258E+02 0.425E+02 -.201E-03 0.270E-02 -.977E-03
-.161E+03 -.204E+03 -.296E+03 0.186E+03 0.229E+03 0.331E+03 -.252E+02 -.249E+02 -.350E+02 0.380E-03 0.269E-02 0.802E-03
0.371E+03 -.916E+02 -.114E+03 -.418E+03 0.876E+02 0.128E+03 0.476E+02 0.406E+01 -.139E+02 -.224E-02 0.133E-02 0.401E-03
0.353E+03 0.315E+02 -.192E+03 -.396E+03 -.228E+02 0.215E+03 0.427E+02 -.852E+01 -.235E+02 -.184E-02 -.178E-02 0.371E-03
-.673E+02 0.240E+03 -.302E+03 0.840E+02 -.272E+03 0.329E+03 -.167E+02 0.338E+02 -.284E+02 0.155E-02 -.146E-02 -.952E-03
-.385E+03 -.130E+03 0.112E+03 0.425E+03 0.133E+03 -.127E+03 -.407E+02 -.302E+01 0.147E+02 0.607E-02 -.228E-02 -.260E-02
0.199E+03 0.177E+03 0.332E+03 -.206E+03 -.200E+03 -.377E+03 0.738E+01 0.234E+02 0.445E+02 0.192E-02 -.195E-02 -.104E-02
-.431E+02 0.745E+02 0.359E+03 0.230E+02 -.697E+02 -.381E+03 0.209E+02 -.512E+01 0.223E+02 0.742E-02 -.372E-02 0.412E-02
-.413E+03 0.152E+03 -.134E+03 0.437E+03 -.159E+03 0.153E+03 -.244E+02 0.665E+01 -.196E+02 -.505E-02 0.487E-03 -.525E-02
-----------------------------------------------------------------------------------------------
-.286E+02 -.655E+01 0.313E+01 0.171E-12 -.568E-13 -.568E-13 0.286E+02 0.655E+01 -.312E+01 0.722E-02 -.560E-02 -.584E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03593 7.58654 5.41981 -0.072265 -0.779098 0.140637
2.91908 4.11310 5.39101 0.772157 1.409961 1.477353
3.61653 5.93113 5.26242 -0.668811 -1.982678 0.118977
3.13838 8.40693 4.06290 0.071152 -0.171280 0.153950
3.84413 8.38288 6.53168 -0.023712 -0.090331 -0.180262
1.51602 7.45387 5.85844 0.050099 0.076546 -0.038633
1.53541 4.42021 6.11857 0.084396 0.197010 -0.367703
3.56332 2.96674 6.37073 -0.004014 1.503028 -1.064748
4.97119 6.08567 4.76816 -0.297247 -0.105792 0.158020
2.69354 3.41626 3.99868 -0.208959 0.129091 -0.402515
5.14762 3.63000 3.88547 0.797087 -0.365736 0.551192
6.26287 3.33419 4.80483 -0.499884 0.179278 -0.546268
-----------------------------------------------------------------------------------
total drift: 0.018922 -0.001914 0.010075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8620252927 eV
energy without entropy= -58.8703157275 energy(sigma->0) = -58.86478877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.620 0.936 0.494 2.050
2 0.610 0.863 0.433 1.905
3 0.980 2.005 0.018 3.003
4 1.475 3.745 0.006 5.226
5 1.475 3.746 0.006 5.227
6 1.475 3.748 0.006 5.229
7 1.476 3.744 0.006 5.226
8 1.477 3.722 0.005 5.204
9 1.492 3.638 0.010 5.140
10 1.477 3.747 0.006 5.231
11 1.511 3.533 0.008 5.052
12 1.511 3.523 0.008 5.042
--------------------------------------------------
tot 15.58 36.95 1.01 53.53
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 198.707
User time (sec): 197.627
System time (sec): 1.080
Elapsed time (sec): 199.425
Maximum memory used (kb): 909124.
Average memory used (kb): N/A
Minor page faults: 175308
Major page faults: 0
Voluntary context switches: 5475