./iterations/neb0_image05_iter79_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:27:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.305 0.768 0.543- 6 1.57 4 1.58 5 1.58 3 1.82
2 0.304 0.365 0.504- 8 1.58 10 1.59 11 1.59 7 1.61
3 0.404 0.615 0.552- 9 1.36 1 1.82
4 0.318 0.832 0.400- 1 1.58
5 0.374 0.856 0.655- 1 1.58
6 0.154 0.743 0.578- 1 1.57
7 0.206 0.471 0.574- 2 1.61
8 0.361 0.274 0.619- 2 1.58
9 0.525 0.648 0.500- 3 1.36
10 0.209 0.291 0.401- 2 1.59
11 0.423 0.415 0.411- 2 1.59
12 0.643 0.295 0.509-
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)
0.305253770 0.768292570 0.543325500
0.304044980 0.364936530 0.504029660
0.403553700 0.615399490 0.552400400
0.317964910 0.831848320 0.399764090
0.373826060 0.856410080 0.654933840
0.153802800 0.742686960 0.577770040
0.206368550 0.471379930 0.574452020
0.360770730 0.273728030 0.619394180
0.524646230 0.647633320 0.500214580
0.208582940 0.291188080 0.401142710
0.422975330 0.414587490 0.410681600
0.642613730 0.294661030 0.509162110
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)
0.30525377 0.76829257 0.54332550
0.30404498 0.36493653 0.50402966
0.40355370 0.61539949 0.55240040
0.31796491 0.83184832 0.39976409
0.37382606 0.85641008 0.65493384
0.15380280 0.74268696 0.57777004
0.20636855 0.47137993 0.57445202
0.36077073 0.27372803 0.61939418
0.52464623 0.64763332 0.50021458
0.20858294 0.29118808 0.40114271
0.42297533 0.41458749 0.41068160
0.64261373 0.29466103 0.50916211
position of ions in cartesian coordinates (Angst):
3.05253770 7.68292570 5.43325500
3.04044980 3.64936530 5.04029660
4.03553700 6.15399490 5.52400400
3.17964910 8.31848320 3.99764090
3.73826060 8.56410080 6.54933840
1.53802800 7.42686960 5.77770040
2.06368550 4.71379930 5.74452020
3.60770730 2.73728030 6.19394180
5.24646230 6.47633320 5.00214580
2.08582940 2.91188080 4.01142710
4.22975330 4.14587490 4.10681600
6.42613730 2.94661030 5.09162110
--------------------------------------------------------------------------------------------------------
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 2274
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7868632E+03 (-0.2595073E+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 = 1469.39188029
-Hartree energ DENC = -6969.67587585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64612839
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00634329
eigenvalues EBANDS = -460.31917534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.86316944 eV
energy without entropy = 786.85682615 energy(sigma->0) = 786.86105501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6876337E+03 (-0.6719807E+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 = 1469.39188029
-Hartree energ DENC = -6969.67587585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64612839
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01500269
eigenvalues EBANDS = -1147.93157699
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.22942180 eV
energy without entropy = 99.24442449 energy(sigma->0) = 99.23442270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1612125E+03 (-0.1605868E+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 = 1469.39188029
-Hartree energ DENC = -6969.67587585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64612839
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00312540
eigenvalues EBANDS = -1309.16220607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.98307918 eV
energy without entropy = -61.98620458 energy(sigma->0) = -61.98412098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4374149E+01 (-0.4360320E+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 = 1469.39188029
-Hartree energ DENC = -6969.67587585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64612839
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165542
eigenvalues EBANDS = -1313.54488477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.35722786 eV
energy without entropy = -66.36888329 energy(sigma->0) = -66.36111300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.8963467E-01 (-0.8948413E-01)
number of electron 76.0000029 magnetization
augmentation part 12.0786977 magnetization
Broyden mixing:
rms(total) = 0.20760E+01 rms(broyden)= 0.20720E+01
rms(prec ) = 0.25574E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -6969.67587585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64612839
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1313.63446030
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.44686253 eV
energy without entropy = -66.45845882 energy(sigma->0) = -66.45072796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.1881487E+01 (-0.9449157E+01)
number of electron 76.0000047 magnetization
augmentation part 10.9973759 magnetization
Broyden mixing:
rms(total) = 0.19993E+01 rms(broyden)= 0.19958E+01
rms(prec ) = 0.26657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5271
0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7068.66703714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61201550
PAW double counting = 6554.11329937 -6569.05520582
entropy T*S EENTRO = -0.14635222
eigenvalues EBANDS = -1216.54647925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.56537547 eV
energy without entropy = -64.41902325 energy(sigma->0) = -64.51659140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) : 0.3347377E+01 (-0.3699558E+01)
number of electron 76.0000028 magnetization
augmentation part 11.3002686 magnetization
Broyden mixing:
rms(total) = 0.10679E+01 rms(broyden)= 0.10637E+01
rms(prec ) = 0.14529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
1.3569 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7068.94155888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30590367
PAW double counting = 7052.78929251 -7066.73789365
entropy T*S EENTRO = 0.01159691
eigenvalues EBANDS = -1213.76972312
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.21799848 eV
energy without entropy = -61.22959538 energy(sigma->0) = -61.22186411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1788908E+01 (-0.1417255E+00)
number of electron 76.0000042 magnetization
augmentation part 11.1290985 magnetization
Broyden mixing:
rms(total) = 0.40873E+00 rms(broyden)= 0.40722E+00
rms(prec ) = 0.47230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
1.8096 1.0306 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7078.32603256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14478574
PAW double counting = 8147.10901659 -8160.30483592
entropy T*S EENTRO = -0.11986206
eigenvalues EBANDS = -1204.05654622
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42909036 eV
energy without entropy = -59.30922830 energy(sigma->0) = -59.38913634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2577479E+00 (-0.6885469E-01)
number of electron 76.0000022 magnetization
augmentation part 11.2411110 magnetization
Broyden mixing:
rms(total) = 0.66947E+00 rms(broyden)= 0.66732E+00
rms(prec ) = 0.10346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
2.0892 1.0080 0.5839 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7080.73350452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33489077
PAW double counting = 8902.45594225 -8914.86298893
entropy T*S EENTRO = 0.06652561
eigenvalues EBANDS = -1203.07208748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68683822 eV
energy without entropy = -59.75336383 energy(sigma->0) = -59.70901342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2627407E+00 (-0.8946415E+00)
number of electron 76.0000044 magnetization
augmentation part 11.0221309 magnetization
Broyden mixing:
rms(total) = 0.12387E+01 rms(broyden)= 0.12345E+01
rms(prec ) = 0.18900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.0164 1.0517 0.4951 0.3608 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7081.96963722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54675722
PAW double counting = 9105.31082358 -9117.55424264
entropy T*S EENTRO = -0.14283842
eigenvalues EBANDS = -1202.26482549
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.94957890 eV
energy without entropy = -59.80674048 energy(sigma->0) = -59.90196609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 971
total energy-change (2. order) : 0.2962337E+00 (-0.5573328E+00)
number of electron 76.0000028 magnetization
augmentation part 11.2399471 magnetization
Broyden mixing:
rms(total) = 0.65328E+00 rms(broyden)= 0.64673E+00
rms(prec ) = 0.10094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
2.3882 1.2732 1.0546 0.5725 0.3479 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7082.78724066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50957855
PAW double counting = 9053.34269036 -9065.61106425
entropy T*S EENTRO = 0.05152401
eigenvalues EBANDS = -1201.28321727
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65334518 eV
energy without entropy = -59.70486919 energy(sigma->0) = -59.67051985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.2240440E+00 (-0.1355678E-01)
number of electron 76.0000033 magnetization
augmentation part 11.1895538 magnetization
Broyden mixing:
rms(total) = 0.30592E+00 rms(broyden)= 0.30562E+00
rms(prec ) = 0.48185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
2.3922 1.4492 1.0141 0.5052 0.5052 0.3380 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.82561073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64472023
PAW double counting = 9156.20746204 -9168.38912468
entropy T*S EENTRO = -0.04589379
eigenvalues EBANDS = -1199.14523831
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42930116 eV
energy without entropy = -59.38340737 energy(sigma->0) = -59.41400323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1091017E-01 (-0.2180011E-02)
number of electron 76.0000039 magnetization
augmentation part 11.1488069 magnetization
Broyden mixing:
rms(total) = 0.74812E-01 rms(broyden)= 0.71665E-01
rms(prec ) = 0.94220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
2.3591 1.7366 0.9857 0.7359 0.7359 0.3752 0.3752 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.61922388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64101244
PAW double counting = 9143.25450542 -9155.41896110
entropy T*S EENTRO = -0.10928496
eigenvalues EBANDS = -1199.29082298
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41839099 eV
energy without entropy = -59.30910603 energy(sigma->0) = -59.38196267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2317822E-01 (-0.2918152E-02)
number of electron 76.0000031 magnetization
augmentation part 11.1874837 magnetization
Broyden mixing:
rms(total) = 0.25256E+00 rms(broyden)= 0.25182E+00
rms(prec ) = 0.39715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
2.4682 1.8170 0.7765 0.7765 0.9939 0.7806 0.3527 0.3527 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.33305743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61006161
PAW double counting = 9116.06383984 -9128.20607991
entropy T*S EENTRO = -0.05834916
eigenvalues EBANDS = -1199.64236824
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44156922 eV
energy without entropy = -59.38322005 energy(sigma->0) = -59.42211949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1163974E-01 (-0.1217912E-02)
number of electron 76.0000036 magnetization
augmentation part 11.1560283 magnetization
Broyden mixing:
rms(total) = 0.27115E-01 rms(broyden)= 0.23306E-01
rms(prec ) = 0.31651E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
2.5684 2.1642 1.0639 0.9688 0.7669 0.7669 0.2131 0.3689 0.3277 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.27327102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61685462
PAW double counting = 9106.72924803 -9118.86687657
entropy T*S EENTRO = -0.10506664
eigenvalues EBANDS = -1199.65520197
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42992947 eV
energy without entropy = -59.32486283 energy(sigma->0) = -59.39490726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) :-0.2284936E-01 (-0.1820428E-02)
number of electron 76.0000032 magnetization
augmentation part 11.1967888 magnetization
Broyden mixing:
rms(total) = 0.32879E+00 rms(broyden)= 0.32833E+00
rms(prec ) = 0.51236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
2.6542 2.2378 1.3018 0.8325 0.8325 0.7042 0.7042 0.2132 0.3700 0.3520
0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.20727660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60334803
PAW double counting = 9094.59822589 -9106.73449836
entropy T*S EENTRO = -0.04348867
eigenvalues EBANDS = -1199.79347320
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45277883 eV
energy without entropy = -59.40929016 energy(sigma->0) = -59.43828261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2206402E-01 (-0.1656395E-02)
number of electron 76.0000036 magnetization
augmentation part 11.1557914 magnetization
Broyden mixing:
rms(total) = 0.19574E-01 rms(broyden)= 0.11024E-01
rms(prec ) = 0.17213E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.8795 2.2286 1.6994 0.9801 0.9801 0.7348 0.7348 0.5589 0.2132 0.3576
0.3576 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.11690269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61516128
PAW double counting = 9098.40321404 -9110.54012343
entropy T*S EENTRO = -0.10546740
eigenvalues EBANDS = -1199.81098068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43071481 eV
energy without entropy = -59.32524741 energy(sigma->0) = -59.39555901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1123775E-01 (-0.1247234E-03)
number of electron 76.0000035 magnetization
augmentation part 11.1629835 magnetization
Broyden mixing:
rms(total) = 0.56095E-01 rms(broyden)= 0.56051E-01
rms(prec ) = 0.86326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
2.8889 2.0110 2.0110 0.9799 0.9799 0.8929 0.7016 0.7016 0.2132 0.4020
0.3737 0.3511 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.09444983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60742059
PAW double counting = 9104.65301253 -9116.79014847
entropy T*S EENTRO = -0.09594424
eigenvalues EBANDS = -1199.84622723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44195257 eV
energy without entropy = -59.34600832 energy(sigma->0) = -59.40997115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.8089795E-03 (-0.1353120E-03)
number of electron 76.0000036 magnetization
augmentation part 11.1533298 magnetization
Broyden mixing:
rms(total) = 0.26236E-01 rms(broyden)= 0.25752E-01
rms(prec ) = 0.40530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
3.8958 2.4419 2.2152 1.1789 1.0931 1.0931 0.7119 0.7119 0.7709 0.2133
0.3609 0.3609 0.3595 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7084.03246104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60586927
PAW double counting = 9106.68438680 -9118.82310944
entropy T*S EENTRO = -0.10804303
eigenvalues EBANDS = -1199.89378819
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44276155 eV
energy without entropy = -59.33471852 energy(sigma->0) = -59.40674721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.3077981E-02 (-0.6024430E-04)
number of electron 76.0000037 magnetization
augmentation part 11.1495224 magnetization
Broyden mixing:
rms(total) = 0.59689E-01 rms(broyden)= 0.59614E-01
rms(prec ) = 0.93426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
3.9375 2.6679 2.3198 1.4272 0.9467 0.9467 0.9459 0.6999 0.6999 0.2132
0.4201 0.2859 0.3687 0.3521 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.90350841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59844588
PAW double counting = 9108.90094701 -9121.04303176
entropy T*S EENTRO = -0.11285111
eigenvalues EBANDS = -1200.01022522
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44583953 eV
energy without entropy = -59.33298842 energy(sigma->0) = -59.40822249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5732061E-03 (-0.6456082E-04)
number of electron 76.0000036 magnetization
augmentation part 11.1563827 magnetization
Broyden mixing:
rms(total) = 0.53798E-02 rms(broyden)= 0.44662E-02
rms(prec ) = 0.55004E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
4.8237 2.7863 2.2424 1.8049 0.9638 0.9638 0.8686 0.8686 0.6974 0.6974
0.2132 0.4227 0.2851 0.3695 0.3493 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.92803809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59825112
PAW double counting = 9111.02252771 -9123.16575231
entropy T*S EENTRO = -0.10450323
eigenvalues EBANDS = -1199.99213561
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44526632 eV
energy without entropy = -59.34076310 energy(sigma->0) = -59.41043191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.8422862E-03 (-0.9889979E-05)
number of electron 76.0000036 magnetization
augmentation part 11.1580179 magnetization
Broyden mixing:
rms(total) = 0.13162E-01 rms(broyden)= 0.13081E-01
rms(prec ) = 0.20362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
5.4307 2.7268 2.0638 2.0638 1.3033 0.9932 0.9932 0.8525 0.8525 0.7000
0.7000 0.2132 0.2851 0.4114 0.3485 0.3485 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.94104769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59795369
PAW double counting = 9110.29075965 -9122.43523094
entropy T*S EENTRO = -0.10238850
eigenvalues EBANDS = -1199.98053889
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44610861 eV
energy without entropy = -59.34372011 energy(sigma->0) = -59.41197911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3381715E-03 (-0.3039470E-04)
number of electron 76.0000036 magnetization
augmentation part 11.1531027 magnetization
Broyden mixing:
rms(total) = 0.28016E-01 rms(broyden)= 0.27938E-01
rms(prec ) = 0.43517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
5.9578 2.8342 2.2953 2.2953 1.4208 1.0030 1.0030 0.8360 0.8360 0.6978
0.6978 0.2132 0.4165 0.2848 0.3687 0.3687 0.3443 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.94110561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59863239
PAW double counting = 9110.22538072 -9122.36938585
entropy T*S EENTRO = -0.10832633
eigenvalues EBANDS = -1199.97602617
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44644678 eV
energy without entropy = -59.33812045 energy(sigma->0) = -59.41033800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1051834E-03 (-0.1491735E-04)
number of electron 76.0000036 magnetization
augmentation part 11.1564620 magnetization
Broyden mixing:
rms(total) = 0.18859E-02 rms(broyden)= 0.14299E-02
rms(prec ) = 0.17056E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
6.6679 3.2647 2.4874 2.1471 1.3463 1.0731 1.0731 0.8891 0.8891 0.8600
0.6989 0.6989 0.2132 0.4076 0.2849 0.3751 0.3536 0.3465 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.95348569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59843014
PAW double counting = 9110.30023717 -9122.44414450
entropy T*S EENTRO = -0.10424174
eigenvalues EBANDS = -1199.96752105
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44634160 eV
energy without entropy = -59.34209986 energy(sigma->0) = -59.41159435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2328307E-03 (-0.4128411E-05)
number of electron 76.0000036 magnetization
augmentation part 11.1581367 magnetization
Broyden mixing:
rms(total) = 0.14321E-01 rms(broyden)= 0.14281E-01
rms(prec ) = 0.22376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
6.9165 3.4263 2.5440 2.1668 1.9522 1.0865 1.0865 0.9295 0.9295 0.9293
0.7040 0.7040 0.5523 0.2132 0.4291 0.2849 0.3702 0.3494 0.3494 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.95936425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59827480
PAW double counting = 9110.09957193 -9122.24345507
entropy T*S EENTRO = -0.10216086
eigenvalues EBANDS = -1199.96382506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44657443 eV
energy without entropy = -59.34441357 energy(sigma->0) = -59.41252081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) : 0.7991825E-05 (-0.3157135E-05)
number of electron 76.0000036 magnetization
augmentation part 11.1581367 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1469.39188029
-Hartree energ DENC = -7083.95290318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59820158
PAW double counting = 9109.76953581 -9121.91313283
entropy T*S EENTRO = -0.10411028
eigenvalues EBANDS = -1199.96854161
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44656644 eV
energy without entropy = -59.34245615 energy(sigma->0) = -59.41186301
--------------------------------------------------------------------------------------------------------
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 -96.4679 2 -95.9882 3 -76.9048 4 -86.5262 5 -86.5070
6 -86.4859 7 -85.9098 8 -85.7239 9 -88.3307 10 -85.5339
11 -85.8441 12 -83.3226
E-fermi : -7.0941 XC(G=0): -2.2462 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0557 2.00000
2 -31.1556 2.00000
3 -30.6204 2.00000
4 -30.5021 2.00000
5 -30.4650 2.00000
6 -29.8740 2.00000
7 -29.7268 2.00000
8 -29.5190 2.00000
9 -25.8708 2.00000
10 -20.7912 2.00000
11 -15.1649 2.00000
12 -14.1357 2.00000
13 -13.7868 2.00000
14 -13.2983 2.00000
15 -13.0617 2.00000
16 -12.6843 2.00000
17 -12.5678 2.00000
18 -12.3470 2.00000
19 -12.1826 2.00000
20 -11.9686 2.00000
21 -11.4735 2.00000
22 -11.3666 2.00000
23 -11.3482 2.00000
24 -10.8641 2.00000
25 -10.8414 2.00000
26 -10.7811 2.00000
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28 -10.5829 2.00000
29 -10.5259 2.00000
30 -10.4393 2.00000
31 -10.3320 2.00000
32 -9.7029 2.00000
33 -9.5641 2.00000
34 -9.4405 2.00000
35 -7.7155 2.00010
36 -7.2062 1.80275
37 -7.1979 1.76061
38 -7.1956 1.74826
39 -7.0526 0.65677
40 -1.4858 0.00000
41 -0.9879 0.00000
42 0.1848 0.00000
43 0.8795 0.00000
44 1.0785 0.00000
45 1.2163 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0568 2.00000
2 -31.1573 2.00000
3 -30.6218 2.00000
4 -30.5034 2.00000
5 -30.4659 2.00000
6 -29.8755 2.00000
7 -29.7279 2.00000
8 -29.5203 2.00000
9 -25.8722 2.00000
10 -20.7915 2.00000
11 -15.1655 2.00000
12 -14.1363 2.00000
13 -13.7879 2.00000
14 -13.2993 2.00000
15 -13.0628 2.00000
16 -12.6851 2.00000
17 -12.5693 2.00000
18 -12.3480 2.00000
19 -12.1836 2.00000
20 -11.9696 2.00000
21 -11.4748 2.00000
22 -11.3680 2.00000
23 -11.3499 2.00000
24 -10.8657 2.00000
25 -10.8426 2.00000
26 -10.7821 2.00000
27 -10.6412 2.00000
28 -10.5844 2.00000
29 -10.5273 2.00000
30 -10.4407 2.00000
31 -10.3333 2.00000
32 -9.7047 2.00000
33 -9.5658 2.00000
34 -9.4423 2.00000
35 -7.7171 2.00010
36 -7.2079 1.81121
37 -7.1997 1.76989
38 -7.1971 1.75628
39 -7.0544 0.67144
40 -1.5055 0.00000
41 -0.9397 0.00000
42 0.2144 0.00000
43 0.7472 0.00000
44 0.9279 0.00000
45 1.3694 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0569 2.00000
2 -31.1569 2.00000
3 -30.6213 2.00000
4 -30.5035 2.00000
5 -30.4662 2.00000
6 -29.8754 2.00000
7 -29.7282 2.00000
8 -29.5208 2.00000
9 -25.8722 2.00000
10 -20.7915 2.00000
11 -15.1656 2.00000
12 -14.1365 2.00000
13 -13.7877 2.00000
14 -13.2995 2.00000
15 -13.0626 2.00000
16 -12.6853 2.00000
17 -12.5697 2.00000
18 -12.3478 2.00000
19 -12.1840 2.00000
20 -11.9703 2.00000
21 -11.4712 2.00000
22 -11.3671 2.00000
23 -11.3507 2.00000
24 -10.8659 2.00000
25 -10.8439 2.00000
26 -10.7817 2.00000
27 -10.6412 2.00000
28 -10.5854 2.00000
29 -10.5300 2.00000
30 -10.4372 2.00000
31 -10.3334 2.00000
32 -9.7044 2.00000
33 -9.5667 2.00000
34 -9.4421 2.00000
35 -7.7182 2.00009
36 -7.2079 1.81094
37 -7.1995 1.76884
38 -7.1971 1.75649
39 -7.0547 0.67324
40 -1.4798 0.00000
41 -0.7950 0.00000
42 -0.3113 0.00000
43 1.1240 0.00000
44 1.2369 0.00000
45 1.4894 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0569 2.00000
2 -31.1570 2.00000
3 -30.6218 2.00000
4 -30.5034 2.00000
5 -30.4662 2.00000
6 -29.8756 2.00000
7 -29.7279 2.00000
8 -29.5204 2.00000
9 -25.8722 2.00000
10 -20.7915 2.00000
11 -15.1656 2.00000
12 -14.1363 2.00000
13 -13.7877 2.00000
14 -13.2992 2.00000
15 -13.0630 2.00000
16 -12.6851 2.00000
17 -12.5692 2.00000
18 -12.3482 2.00000
19 -12.1837 2.00000
20 -11.9694 2.00000
21 -11.4748 2.00000
22 -11.3677 2.00000
23 -11.3498 2.00000
24 -10.8656 2.00000
25 -10.8425 2.00000
26 -10.7824 2.00000
27 -10.6410 2.00000
28 -10.5845 2.00000
29 -10.5273 2.00000
30 -10.4407 2.00000
31 -10.3336 2.00000
32 -9.7046 2.00000
33 -9.5658 2.00000
34 -9.4421 2.00000
35 -7.7171 2.00010
36 -7.2077 1.81035
37 -7.1995 1.76882
38 -7.1972 1.75682
39 -7.0548 0.67413
40 -1.4873 0.00000
41 -0.9445 0.00000
42 0.2075 0.00000
43 0.5552 0.00000
44 1.1014 0.00000
45 1.3730 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0569 2.00000
2 -31.1569 2.00000
3 -30.6220 2.00000
4 -30.5034 2.00000
5 -30.4660 2.00000
6 -29.8751 2.00000
7 -29.7281 2.00000
8 -29.5202 2.00000
9 -25.8721 2.00000
10 -20.7915 2.00000
11 -15.1657 2.00000
12 -14.1364 2.00000
13 -13.7874 2.00000
14 -13.2996 2.00000
15 -13.0625 2.00000
16 -12.6850 2.00000
17 -12.5694 2.00000
18 -12.3476 2.00000
19 -12.1838 2.00000
20 -11.9703 2.00000
21 -11.4709 2.00000
22 -11.3674 2.00000
23 -11.3510 2.00000
24 -10.8662 2.00000
25 -10.8435 2.00000
26 -10.7815 2.00000
27 -10.6419 2.00000
28 -10.5855 2.00000
29 -10.5299 2.00000
30 -10.4378 2.00000
31 -10.3332 2.00000
32 -9.7038 2.00000
33 -9.5662 2.00000
34 -9.4420 2.00000
35 -7.7178 2.00009
36 -7.2080 1.81176
37 -7.1996 1.76957
38 -7.1970 1.75570
39 -7.0542 0.66960
40 -1.4955 0.00000
41 -0.7530 0.00000
42 -0.2592 0.00000
43 1.0006 0.00000
44 1.1870 0.00000
45 1.2575 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0568 2.00000
2 -31.1568 2.00000
3 -30.6220 2.00000
4 -30.5034 2.00000
5 -30.4661 2.00000
6 -29.8750 2.00000
7 -29.7278 2.00000
8 -29.5206 2.00000
9 -25.8722 2.00000
10 -20.7915 2.00000
11 -15.1656 2.00000
12 -14.1366 2.00000
13 -13.7875 2.00000
14 -13.2993 2.00000
15 -13.0626 2.00000
16 -12.6848 2.00000
17 -12.5697 2.00000
18 -12.3479 2.00000
19 -12.1839 2.00000
20 -11.9701 2.00000
21 -11.4708 2.00000
22 -11.3673 2.00000
23 -11.3508 2.00000
24 -10.8665 2.00000
25 -10.8432 2.00000
26 -10.7817 2.00000
27 -10.6418 2.00000
28 -10.5855 2.00000
29 -10.5299 2.00000
30 -10.4377 2.00000
31 -10.3334 2.00000
32 -9.7040 2.00000
33 -9.5661 2.00000
34 -9.4416 2.00000
35 -7.7181 2.00009
36 -7.2079 1.81092
37 -7.1994 1.76838
38 -7.1970 1.75572
39 -7.0544 0.67126
40 -1.4792 0.00000
41 -0.7539 0.00000
42 -0.2622 0.00000
43 0.7516 0.00000
44 1.1279 0.00000
45 1.5360 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0568 2.00000
2 -31.1572 2.00000
3 -30.6222 2.00000
4 -30.5033 2.00000
5 -30.4660 2.00000
6 -29.8751 2.00000
7 -29.7278 2.00000
8 -29.5202 2.00000
9 -25.8721 2.00000
10 -20.7915 2.00000
11 -15.1654 2.00000
12 -14.1362 2.00000
13 -13.7877 2.00000
14 -13.2992 2.00000
15 -13.0628 2.00000
16 -12.6852 2.00000
17 -12.5689 2.00000
18 -12.3478 2.00000
19 -12.1837 2.00000
20 -11.9697 2.00000
21 -11.4749 2.00000
22 -11.3677 2.00000
23 -11.3496 2.00000
24 -10.8655 2.00000
25 -10.8423 2.00000
26 -10.7824 2.00000
27 -10.6414 2.00000
28 -10.5845 2.00000
29 -10.5273 2.00000
30 -10.4412 2.00000
31 -10.3337 2.00000
32 -9.7045 2.00000
33 -9.5656 2.00000
34 -9.4420 2.00000
35 -7.7171 2.00010
36 -7.2080 1.81139
37 -7.1996 1.76940
38 -7.1972 1.75674
39 -7.0548 0.67395
40 -1.5029 0.00000
41 -0.8999 0.00000
42 0.2370 0.00000
43 0.6512 0.00000
44 0.9359 0.00000
45 1.2046 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0558 2.00000
2 -31.1561 2.00000
3 -30.6209 2.00000
4 -30.5023 2.00000
5 -30.4649 2.00000
6 -29.8740 2.00000
7 -29.7270 2.00000
8 -29.5193 2.00000
9 -25.8710 2.00000
10 -20.7911 2.00000
11 -15.1652 2.00000
12 -14.1361 2.00000
13 -13.7868 2.00000
14 -13.2987 2.00000
15 -13.0615 2.00000
16 -12.6840 2.00000
17 -12.5687 2.00000
18 -12.3470 2.00000
19 -12.1831 2.00000
20 -11.9695 2.00000
21 -11.4699 2.00000
22 -11.3663 2.00000
23 -11.3501 2.00000
24 -10.8650 2.00000
25 -10.8425 2.00000
26 -10.7809 2.00000
27 -10.6410 2.00000
28 -10.5841 2.00000
29 -10.5289 2.00000
30 -10.4366 2.00000
31 -10.3320 2.00000
32 -9.7027 2.00000
33 -9.5649 2.00000
34 -9.4405 2.00000
35 -7.7170 2.00010
36 -7.2068 1.80605
37 -7.1984 1.76314
38 -7.1957 1.74901
39 -7.0530 0.65979
40 -1.4916 0.00000
41 -0.7157 0.00000
42 -0.2150 0.00000
43 0.8398 0.00000
44 1.2063 0.00000
45 1.2912 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
19.942 27.832 0.003 0.000 -0.004 0.006 0.000 -0.008
27.832 38.848 0.005 0.000 -0.006 0.009 0.000 -0.010
0.003 0.005 4.393 -0.000 0.002 8.199 -0.001 0.004
0.000 0.000 -0.000 4.396 -0.000 -0.001 8.204 -0.000
-0.004 -0.006 0.002 -0.000 4.395 0.004 -0.000 8.202
0.006 0.009 8.199 -0.001 0.004 15.309 -0.001 0.007
0.000 0.000 -0.001 8.204 -0.000 -0.001 15.319 -0.000
-0.008 -0.010 0.004 -0.000 8.202 0.007 -0.000 15.316
total augmentation occupancy for first ion, spin component: 1
13.054 -7.114 1.299 0.088 -0.658 -0.532 -0.033 0.267
-7.114 4.127 -0.898 -0.059 0.475 0.342 0.020 -0.177
1.299 -0.898 4.901 -0.093 0.655 -1.552 0.039 -0.301
0.088 -0.059 -0.093 6.655 0.103 0.040 -2.304 -0.040
-0.658 0.475 0.655 0.103 6.289 -0.303 -0.040 -2.134
-0.532 0.342 -1.552 0.040 -0.303 0.522 -0.015 0.129
-0.033 0.020 0.039 -2.304 -0.040 -0.015 0.833 0.015
0.267 -0.177 -0.301 -0.040 -2.134 0.129 0.015 0.761
------------------------ 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 555.72359 2477.75986 -1564.09611 0.24487 146.10923 -186.20334
Hartree 2329.07971 4293.18352 461.61039 -46.55084 133.72210 -112.25067
E(xc) -407.20761 -407.74797 -408.05063 0.21016 -0.03998 -0.35206
Local -3952.44087 -7886.35343 17.16879 59.63654 -278.57979 286.11141
n-local -301.55127 -309.75272 -300.61407 0.30094 1.31449 0.08560
augment 148.55474 154.39516 149.95355 -1.47039 -0.12797 1.28376
Kinetic 1597.24227 1649.95149 1612.96841 -10.94164 -2.18309 11.50340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5208005 -8.4854604 -10.9810367 1.4296387 0.2149944 0.1780944
in kB -16.8561881 -13.5952122 -17.5935680 2.2905347 0.3444591 0.2853388
external PRESSURE = -16.0149894 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
-----------------------------------------------------------------------------------------------
0.240E+02 -.327E+02 -.117E+02 -.230E+02 0.323E+02 0.117E+02 -.114E+01 0.616E+00 0.512E-01 0.834E-02 -.118E-01 0.694E-03
0.355E+02 0.537E+02 0.150E+01 -.365E+02 -.564E+02 -.250E+01 0.707E+00 0.246E+01 0.905E+00 -.163E-02 0.971E-02 0.452E-03
0.306E+02 0.352E+02 -.142E+03 -.467E+02 -.621E+02 0.159E+03 0.163E+02 0.269E+02 -.166E+02 -.191E-03 0.618E-02 -.443E-02
0.207E+02 -.186E+03 0.352E+03 -.168E+02 0.207E+03 -.399E+03 -.391E+01 -.209E+02 0.468E+02 0.459E-02 -.141E-01 0.674E-02
-.118E+03 -.217E+03 -.303E+03 0.140E+03 0.246E+03 0.339E+03 -.222E+02 -.283E+02 -.361E+02 0.125E-02 -.186E-01 -.485E-02
0.383E+03 -.681E+02 -.102E+03 -.433E+03 0.595E+02 0.113E+03 0.502E+02 0.846E+01 -.113E+02 0.149E-01 -.679E-02 -.595E-03
0.317E+03 -.318E+02 -.183E+03 -.347E+03 0.607E+02 0.204E+03 0.303E+02 -.291E+02 -.217E+02 0.138E-01 0.142E-01 -.258E-02
-.640E+02 0.233E+03 -.307E+03 0.836E+02 -.263E+03 0.344E+03 -.197E+02 0.293E+02 -.375E+02 -.107E-01 0.713E-02 0.253E-02
-.455E+03 -.110E+03 0.991E+02 0.503E+03 0.117E+03 -.118E+03 -.481E+02 -.721E+01 0.193E+02 -.394E-01 -.173E-02 0.137E-01
0.264E+03 0.201E+03 0.271E+03 -.295E+03 -.223E+03 -.304E+03 0.300E+02 0.223E+02 0.329E+02 0.170E-02 0.570E-02 0.210E-03
-.193E+03 0.306E+02 0.324E+03 0.231E+03 -.177E+02 -.353E+03 -.386E+02 -.127E+02 0.288E+02 -.164E-01 0.270E-01 0.281E-02
-.238E+03 0.999E+02 -.558E+01 0.239E+03 -.100E+03 0.551E+01 -.847E+00 0.222E+00 0.893E-01 -.387E-02 0.519E-02 0.816E-05
-----------------------------------------------------------------------------------------------
0.697E+01 0.788E+01 -.558E+01 -.227E-12 -.114E-12 -.199E-12 -.692E+01 -.795E+01 0.558E+01 -.276E-01 0.221E-01 0.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05254 7.68293 5.43326 -0.038226 0.182089 0.029338
3.04045 3.64937 5.04030 -0.271885 -0.140095 -0.100018
4.03554 6.15399 5.52400 0.212873 -0.029999 0.334367
3.17965 8.31848 3.99764 0.051293 0.101224 -0.145025
3.73826 8.56410 6.54934 -0.012412 0.254247 0.082185
1.53803 7.42687 5.77770 0.041175 -0.054326 0.040711
2.06369 4.71380 5.74452 0.185514 -0.193298 -0.305536
3.60771 2.73728 6.19394 -0.086029 -0.121843 -0.068205
5.24646 6.47633 5.00215 0.155729 0.210563 -0.078255
2.08583 2.91188 4.01143 -0.032359 -0.352047 0.164360
4.22975 4.14587 4.10682 -0.253312 0.175300 0.026434
6.42614 2.94661 5.09162 0.047639 -0.031814 0.019645
-----------------------------------------------------------------------------------
total drift: 0.024876 -0.046504 0.017466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4465664354 eV
energy without entropy= -59.3424561517 energy(sigma->0) = -59.41186301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.953 0.498 2.090
2 0.610 0.941 0.541 2.092
3 1.085 1.822 0.028 2.935
4 1.477 3.745 0.006 5.228
5 1.477 3.742 0.006 5.226
6 1.477 3.744 0.006 5.228
7 1.476 3.746 0.006 5.227
8 1.476 3.748 0.006 5.230
9 1.497 3.627 0.015 5.139
10 1.474 3.752 0.006 5.232
11 1.478 3.740 0.006 5.224
12 1.495 3.552 0.000 5.047
--------------------------------------------------
tot 15.66 37.11 1.13 53.90
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): 196.450
User time (sec): 195.566
System time (sec): 0.884
Elapsed time (sec): 196.557
Maximum memory used (kb): 917204.
Average memory used (kb): N/A
Minor page faults: 157480
Major page faults: 0
Voluntary context switches: 3940