./iterations/neb0_image03_iter52_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:51:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.302 0.747 0.540- 6 1.57 5 1.58 4 1.58 3 1.78
2 0.310 0.414 0.524- 8 1.60 10 1.60 7 1.62 3 1.80 11 2.02
3 0.370 0.584 0.524- 9 1.42 1 1.78 2 1.80
4 0.319 0.821 0.402- 1 1.58
5 0.386 0.822 0.651- 1 1.58
6 0.150 0.738 0.581- 1 1.57
7 0.178 0.460 0.604- 2 1.62
8 0.376 0.307 0.623- 2 1.60
9 0.506 0.615 0.496- 3 1.42
10 0.243 0.350 0.393- 2 1.60
11 0.478 0.386 0.415- 12 1.61 2 2.02
12 0.605 0.327 0.493- 11 1.61
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)
0.301817480 0.747457260 0.540380890
0.310317140 0.414142010 0.523982030
0.370456530 0.584325520 0.524288730
0.319479730 0.820856380 0.401682280
0.386044040 0.821787630 0.651252980
0.150242080 0.738367040 0.581277080
0.177834680 0.460056120 0.604255030
0.376008050 0.307151210 0.622588620
0.505959160 0.615285490 0.496158290
0.243002940 0.350098240 0.393381100
0.477787770 0.386062140 0.415021760
0.605454130 0.327162760 0.493001950
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)
0.30181748 0.74745726 0.54038089
0.31031714 0.41414201 0.52398203
0.37045653 0.58432552 0.52428873
0.31947973 0.82085638 0.40168228
0.38604404 0.82178763 0.65125298
0.15024208 0.73836704 0.58127708
0.17783468 0.46005612 0.60425503
0.37600805 0.30715121 0.62258862
0.50595916 0.61528549 0.49615829
0.24300294 0.35009824 0.39338110
0.47778777 0.38606214 0.41502176
0.60545413 0.32716276 0.49300195
position of ions in cartesian coordinates (Angst):
3.01817480 7.47457260 5.40380890
3.10317140 4.14142010 5.23982030
3.70456530 5.84325520 5.24288730
3.19479730 8.20856380 4.01682280
3.86044040 8.21787630 6.51252980
1.50242080 7.38367040 5.81277080
1.77834680 4.60056120 6.04255030
3.76008050 3.07151210 6.22588620
5.05959160 6.15285490 4.96158290
2.43002940 3.50098240 3.93381100
4.77787770 3.86062140 4.15021760
6.05454130 3.27162760 4.93001950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2269
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8080436E+03 (-0.2575076E+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 = 1897.01931595
-Hartree energ DENC = -7401.31781910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43288271
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00369713
eigenvalues EBANDS = -435.90092839
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 808.04362269 eV
energy without entropy = 808.04731982 energy(sigma->0) = 808.04485507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7012485E+03 (-0.6824515E+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 = 1897.01931595
-Hartree energ DENC = -7401.31781910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43288271
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145176
eigenvalues EBANDS = -1137.15461949
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.79508047 eV
energy without entropy = 106.79362872 energy(sigma->0) = 106.79459655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1661129E+03 (-0.1656441E+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 = 1897.01931595
-Hartree energ DENC = -7401.31781910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43288271
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01074811
eigenvalues EBANDS = -1303.27685141
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31785509 eV
energy without entropy = -59.32860320 energy(sigma->0) = -59.32143779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4744367E+01 (-0.4705719E+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 = 1897.01931595
-Hartree energ DENC = -7401.31781910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43288271
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162536
eigenvalues EBANDS = -1308.02209517
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.06222159 eV
energy without entropy = -64.07384696 energy(sigma->0) = -64.06609671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.9638974E-01 (-0.9622576E-01)
number of electron 76.0000013 magnetization
augmentation part 11.8343587 magnetization
Broyden mixing:
rms(total) = 0.20270E+01 rms(broyden)= 0.20183E+01
rms(prec ) = 0.23315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7401.31781910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43288271
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1308.11845591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.15861134 eV
energy without entropy = -64.17020770 energy(sigma->0) = -64.16247679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2715807E+01 (-0.4471977E+01)
number of electron 75.9999982 magnetization
augmentation part 11.5081399 magnetization
Broyden mixing:
rms(total) = 0.17766E+01 rms(broyden)= 0.17690E+01
rms(prec ) = 0.24582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7484.59059966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06869560
PAW double counting = 6452.19976515 -6466.19034553
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -1225.69373679
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.44280429 eV
energy without entropy = -61.45440149 energy(sigma->0) = -61.44667002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.8056099E+00 (-0.6756721E+01)
number of electron 75.9999999 magnetization
augmentation part 11.0671501 magnetization
Broyden mixing:
rms(total) = 0.11159E+01 rms(broyden)= 0.11051E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
1.3807 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7500.76830113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17052027
PAW double counting = 6936.75899819 -6950.90736971
entropy T*S EENTRO = 0.02299047
eigenvalues EBANDS = -1209.66585223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.63719441 eV
energy without entropy = -60.66018488 energy(sigma->0) = -60.64485790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7213966E+00 (-0.1031231E+00)
number of electron 75.9999999 magnetization
augmentation part 11.0569674 magnetization
Broyden mixing:
rms(total) = 0.73409E+00 rms(broyden)= 0.73349E+00
rms(prec ) = 0.95457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
0.3740 0.9121 1.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7506.41507607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62164025
PAW double counting = 8039.83074309 -8052.93668833
entropy T*S EENTRO = 0.03432415
eigenvalues EBANDS = -1204.80256060
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.91579779 eV
energy without entropy = -59.95012193 energy(sigma->0) = -59.92723917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.7140800E+00 (-0.2460917E+00)
number of electron 76.0000000 magnetization
augmentation part 11.0841527 magnetization
Broyden mixing:
rms(total) = 0.42618E+00 rms(broyden)= 0.42586E+00
rms(prec ) = 0.57524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
1.9817 0.9714 0.3559 0.6448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7508.66412541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86243999
PAW double counting = 8644.57293166 -8656.97669743
entropy T*S EENTRO = 0.01160700
eigenvalues EBANDS = -1202.75969329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.20171775 eV
energy without entropy = -59.21332475 energy(sigma->0) = -59.20558675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1559921E+00 (-0.1144102E+00)
number of electron 75.9999994 magnetization
augmentation part 11.1658592 magnetization
Broyden mixing:
rms(total) = 0.21166E+00 rms(broyden)= 0.20598E+00
rms(prec ) = 0.27927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0058
2.0212 1.2261 0.3503 0.7158 0.7158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7509.34683464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88818793
PAW double counting = 8805.14295084 -8817.33790617
entropy T*S EENTRO = -0.00017744
eigenvalues EBANDS = -1202.14376588
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.04572562 eV
energy without entropy = -59.04554818 energy(sigma->0) = -59.04566648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.7855145E-01 (-0.7557339E-01)
number of electron 75.9999998 magnetization
augmentation part 11.1008690 magnetization
Broyden mixing:
rms(total) = 0.27677E+00 rms(broyden)= 0.27465E+00
rms(prec ) = 0.39414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
2.5319 1.6833 1.1518 0.3441 0.6143 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7509.71174438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88933813
PAW double counting = 8823.01244322 -8835.13297494
entropy T*S EENTRO = 0.04020544
eigenvalues EBANDS = -1201.97336428
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12427708 eV
energy without entropy = -59.16448252 energy(sigma->0) = -59.13767889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.9976372E-01 (-0.2614228E+00)
number of electron 75.9999987 magnetization
augmentation part 11.3060434 magnetization
Broyden mixing:
rms(total) = 0.93092E+00 rms(broyden)= 0.92369E+00
rms(prec ) = 0.13349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.1808 1.8943 1.0425 0.8565 0.5724 0.3627 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7510.63409997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94262527
PAW double counting = 8831.55074761 -8843.61040512
entropy T*S EENTRO = -0.01213716
eigenvalues EBANDS = -1201.21259117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22404080 eV
energy without entropy = -59.21190364 energy(sigma->0) = -59.21999508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1031
total energy-change (2. order) : 0.2179866E+00 (-0.3994846E+00)
number of electron 75.9999998 magnetization
augmentation part 11.0980855 magnetization
Broyden mixing:
rms(total) = 0.29031E+00 rms(broyden)= 0.27272E+00
rms(prec ) = 0.39407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
2.4612 1.9691 0.9647 0.9286 0.9286 0.5981 0.3550 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7511.52497627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05246092
PAW double counting = 8826.90133987 -8838.98566287
entropy T*S EENTRO = 0.05034952
eigenvalues EBANDS = -1200.25138508
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.00605418 eV
energy without entropy = -59.05640369 energy(sigma->0) = -59.02283735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 769
total energy-change (2. order) :-0.7556189E-01 (-0.1018817E-01)
number of electron 75.9999996 magnetization
augmentation part 11.1256916 magnetization
Broyden mixing:
rms(total) = 0.10862E+00 rms(broyden)= 0.10855E+00
rms(prec ) = 0.15548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
2.4611 1.9526 1.0189 0.8722 0.8722 0.5772 0.3439 0.3439 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7511.85571684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00106164
PAW double counting = 8823.58453220 -8835.65059869
entropy T*S EENTRO = 0.02954844
eigenvalues EBANDS = -1199.94226255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08161607 eV
energy without entropy = -59.11116451 energy(sigma->0) = -59.09146555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4804643E-02 (-0.1234459E-02)
number of electron 75.9999996 magnetization
augmentation part 11.1372269 magnetization
Broyden mixing:
rms(total) = 0.37029E-01 rms(broyden)= 0.36471E-01
rms(prec ) = 0.52433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.4899 1.9848 1.1419 0.8587 0.8587 0.8203 0.8203 0.5998 0.3561 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7511.88552007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00119331
PAW double counting = 8823.20268529 -8835.26533868
entropy T*S EENTRO = 0.01929875
eigenvalues EBANDS = -1199.90094976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07681142 eV
energy without entropy = -59.09611018 energy(sigma->0) = -59.08324434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5339335E-02 (-0.1555180E-02)
number of electron 75.9999995 magnetization
augmentation part 11.1528074 magnetization
Broyden mixing:
rms(total) = 0.57416E-01 rms(broyden)= 0.56438E-01
rms(prec ) = 0.82032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.6219 2.6219 1.6082 0.9727 0.9727 1.0584 0.8361 0.6378 0.6378 0.3561
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7511.99866432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99714064
PAW double counting = 8820.09853981 -8832.15401187
entropy T*S EENTRO = 0.00706344
eigenvalues EBANDS = -1199.78403821
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08215076 eV
energy without entropy = -59.08921420 energy(sigma->0) = -59.08450524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.9619438E-03 (-0.3945764E-03)
number of electron 75.9999995 magnetization
augmentation part 11.1453842 magnetization
Broyden mixing:
rms(total) = 0.15519E-01 rms(broyden)= 0.15366E-01
rms(prec ) = 0.22514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
2.4412 2.3406 1.6191 1.3019 0.9790 0.9790 0.8849 0.8849 0.6304 0.6304
0.3561 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.24676805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99909439
PAW double counting = 8815.96297995 -8828.01211377
entropy T*S EENTRO = 0.01145005
eigenvalues EBANDS = -1199.54957502
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08311270 eV
energy without entropy = -59.09456275 energy(sigma->0) = -59.08692939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1952022E-02 (-0.4292267E-03)
number of electron 75.9999995 magnetization
augmentation part 11.1534910 magnetization
Broyden mixing:
rms(total) = 0.63369E-01 rms(broyden)= 0.63212E-01
rms(prec ) = 0.91482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.4183 2.4183 1.5370 1.5370 1.0398 1.0398 0.8026 0.8026 0.8091 0.6294
0.6294 0.3561 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.29236407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99820647
PAW double counting = 8816.97609314 -8829.02299913
entropy T*S EENTRO = 0.00551776
eigenvalues EBANDS = -1199.50133863
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08506472 eV
energy without entropy = -59.09058248 energy(sigma->0) = -59.08690398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.2305372E-02 (-0.3507619E-03)
number of electron 75.9999995 magnetization
augmentation part 11.1461330 magnetization
Broyden mixing:
rms(total) = 0.20282E-01 rms(broyden)= 0.19964E-01
rms(prec ) = 0.28836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.6590 2.6590 1.7374 1.3734 1.3734 1.0578 1.0578 0.8792 0.8792 0.8842
0.6156 0.6156 0.3561 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.35334030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99976800
PAW double counting = 8816.90823902 -8828.95606037
entropy T*S EENTRO = 0.01110046
eigenvalues EBANDS = -1199.44428591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08275935 eV
energy without entropy = -59.09385981 energy(sigma->0) = -59.08645951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1919201E-02 (-0.4946173E-04)
number of electron 75.9999995 magnetization
augmentation part 11.1435543 magnetization
Broyden mixing:
rms(total) = 0.55860E-02 rms(broyden)= 0.51316E-02
rms(prec ) = 0.75218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
3.4166 2.5087 1.5102 1.5102 1.5480 1.5480 0.9786 0.9786 0.8135 0.8135
0.8474 0.6231 0.6231 0.3561 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.47128758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00094753
PAW double counting = 8816.51798484 -8828.56709750
entropy T*S EENTRO = 0.01305332
eigenvalues EBANDS = -1199.33009890
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08467855 eV
energy without entropy = -59.09773187 energy(sigma->0) = -59.08902966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.6655981E-03 (-0.3799067E-04)
number of electron 75.9999995 magnetization
augmentation part 11.1414124 magnetization
Broyden mixing:
rms(total) = 0.88096E-02 rms(broyden)= 0.86179E-02
rms(prec ) = 0.12422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
4.3564 2.4371 2.0876 1.7199 1.7199 1.1569 1.1569 1.0960 0.8609 0.8609
0.8171 0.8171 0.6199 0.6199 0.3561 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.51114097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00046648
PAW double counting = 8816.69893105 -8828.74869633
entropy T*S EENTRO = 0.01488057
eigenvalues EBANDS = -1199.29160469
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08534415 eV
energy without entropy = -59.10022472 energy(sigma->0) = -59.09030434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1463378E-03 (-0.9225199E-05)
number of electron 75.9999995 magnetization
augmentation part 11.1424657 magnetization
Broyden mixing:
rms(total) = 0.21163E-02 rms(broyden)= 0.20940E-02
rms(prec ) = 0.29901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
5.2712 2.5073 2.5073 1.8239 1.8239 1.0576 1.0576 1.1508 1.1508 0.8732
0.8732 0.8321 0.8321 0.6196 0.6196 0.3561 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.53757931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00051490
PAW double counting = 8817.04940029 -8829.10028855
entropy T*S EENTRO = 0.01401278
eigenvalues EBANDS = -1199.26337033
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08549049 eV
energy without entropy = -59.09950327 energy(sigma->0) = -59.09016142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.8020127E-04 (-0.3444560E-05)
number of electron 75.9999995 magnetization
augmentation part 11.1431234 magnetization
Broyden mixing:
rms(total) = 0.19835E-02 rms(broyden)= 0.19296E-02
rms(prec ) = 0.28106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
6.4698 2.8489 2.3269 2.1453 1.7105 1.7105 1.1027 1.1027 1.0929 0.9058
0.9058 0.8935 0.8310 0.8310 0.6194 0.6194 0.3561 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.54239858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00015956
PAW double counting = 8817.37441701 -8829.42552419
entropy T*S EENTRO = 0.01349262
eigenvalues EBANDS = -1199.25753685
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08557069 eV
energy without entropy = -59.09906331 energy(sigma->0) = -59.09006823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.3781445E-04 (-0.3200585E-06)
number of electron 75.9999995 magnetization
augmentation part 11.1430437 magnetization
Broyden mixing:
rms(total) = 0.13828E-02 rms(broyden)= 0.13824E-02
rms(prec ) = 0.20000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
6.7630 2.8252 2.3376 2.3376 1.6826 1.6826 1.0989 1.0989 0.2381 0.3561
1.0351 1.0351 0.8883 0.8883 0.9012 0.8551 0.8551 0.6195 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.54079422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99979941
PAW double counting = 8817.23164341 -8829.28257349
entropy T*S EENTRO = 0.01355311
eigenvalues EBANDS = -1199.25905645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08560850 eV
energy without entropy = -59.09916161 energy(sigma->0) = -59.09012621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1339578E-04 (-0.2638803E-06)
number of electron 75.9999995 magnetization
augmentation part 11.1428719 magnetization
Broyden mixing:
rms(total) = 0.38325E-03 rms(broyden)= 0.37052E-03
rms(prec ) = 0.53763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
7.2655 3.4534 2.4697 2.2209 2.2209 1.6143 1.6143 1.1086 1.1086 0.2381
0.3561 0.9060 0.9060 1.0288 1.0288 0.9254 0.8506 0.8506 0.6194 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.54223419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99981686
PAW double counting = 8817.17565335 -8829.22653602
entropy T*S EENTRO = 0.01368983
eigenvalues EBANDS = -1199.25783147
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08562190 eV
energy without entropy = -59.09931173 energy(sigma->0) = -59.09018518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1372008E-04 (-0.5186306E-06)
number of electron 75.9999995 magnetization
augmentation part 11.1426088 magnetization
Broyden mixing:
rms(total) = 0.11856E-02 rms(broyden)= 0.11726E-02
rms(prec ) = 0.16928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
7.6797 3.9734 2.5882 2.3049 2.0009 1.6622 1.6622 1.1046 1.1046 0.2381
0.3561 1.0648 1.0648 0.8992 0.8992 1.0496 0.6194 0.6194 0.8492 0.8492
0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.54427036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99991297
PAW double counting = 8817.18117719 -8829.23201842
entropy T*S EENTRO = 0.01390099
eigenvalues EBANDS = -1199.25615773
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08563562 eV
energy without entropy = -59.09953661 energy(sigma->0) = -59.09026928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1638260E-05 (-0.2500815E-06)
number of electron 75.9999995 magnetization
augmentation part 11.1426088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1897.01931595
-Hartree energ DENC = -7512.54388078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99986794
PAW double counting = 8817.17467050 -8829.22545913
entropy T*S EENTRO = 0.01374795
eigenvalues EBANDS = -1199.25640348
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08563726 eV
energy without entropy = -59.09938521 energy(sigma->0) = -59.09021991
--------------------------------------------------------------------------------------------------------
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 -96.2140 2 -95.8925 3 -76.2200 4 -86.1187 5 -86.1069
6 -86.1930 7 -85.1342 8 -85.3488 9 -87.0716 10 -85.5389
11 -87.1826 12 -86.0499
E-fermi : -7.0311 XC(G=0): -2.1793 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6381 2.00000
2 -31.1565 2.00000
3 -30.7910 2.00000
4 -30.1610 2.00000
5 -30.0906 2.00000
6 -29.9757 2.00000
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43 0.9291 0.00000
44 1.2450 0.00000
45 1.4038 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.1579 2.00000
3 -30.7923 2.00000
4 -30.1623 2.00000
5 -30.0920 2.00000
6 -29.9771 2.00000
7 -29.4190 2.00000
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10 -21.0785 2.00000
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12 -14.4444 2.00000
13 -13.7268 2.00000
14 -13.2084 2.00000
15 -12.9402 2.00000
16 -12.5198 2.00000
17 -12.3822 2.00000
18 -12.2024 2.00000
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20 -11.6654 2.00000
21 -11.2715 2.00000
22 -11.0873 2.00000
23 -11.0219 2.00000
24 -11.0015 2.00000
25 -10.7850 2.00000
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27 -10.4420 2.00000
28 -10.3645 2.00000
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35 -9.0496 2.00000
36 -8.7650 2.00000
37 -8.6220 2.00000
38 -7.1886 1.97353
39 -6.8750 0.03030
40 -2.2579 -0.00000
41 -0.7493 0.00000
42 0.6675 0.00000
43 0.8224 0.00000
44 1.2493 0.00000
45 1.3514 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6392 2.00000
2 -31.1579 2.00000
3 -30.7920 2.00000
4 -30.1624 2.00000
5 -30.0921 2.00000
6 -29.9771 2.00000
7 -29.4192 2.00000
8 -29.0834 2.00000
9 -27.5355 2.00000
10 -21.0785 2.00000
11 -15.1674 2.00000
12 -14.4442 2.00000
13 -13.7265 2.00000
14 -13.2086 2.00000
15 -12.9402 2.00000
16 -12.5193 2.00000
17 -12.3825 2.00000
18 -12.2022 2.00000
19 -11.9241 2.00000
20 -11.6653 2.00000
21 -11.2695 2.00000
22 -11.0874 2.00000
23 -11.0227 2.00000
24 -11.0012 2.00000
25 -10.7858 2.00000
26 -10.5168 2.00000
27 -10.4454 2.00000
28 -10.3656 2.00000
29 -10.2477 2.00000
30 -9.9834 2.00000
31 -9.8790 2.00000
32 -9.7839 2.00000
33 -9.3421 2.00000
34 -9.1720 2.00000
35 -9.0499 2.00000
36 -8.7651 2.00000
37 -8.6220 2.00000
38 -7.1881 1.97233
39 -6.8754 0.03144
40 -2.2514 -0.00000
41 -0.6213 0.00000
42 0.0937 0.00000
43 1.0959 0.00000
44 1.3693 0.00000
45 1.5398 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.6393 2.00000
2 -31.1580 2.00000
3 -30.7922 2.00000
4 -30.1622 2.00000
5 -30.0922 2.00000
6 -29.9772 2.00000
7 -29.4187 2.00000
8 -29.0837 2.00000
9 -27.5353 2.00000
10 -21.0785 2.00000
11 -15.1670 2.00000
12 -14.4443 2.00000
13 -13.7266 2.00000
14 -13.2088 2.00000
15 -12.9402 2.00000
16 -12.5200 2.00000
17 -12.3823 2.00000
18 -12.2022 2.00000
19 -11.9234 2.00000
20 -11.6658 2.00000
21 -11.2719 2.00000
22 -11.0872 2.00000
23 -11.0217 2.00000
24 -11.0014 2.00000
25 -10.7853 2.00000
26 -10.5197 2.00000
27 -10.4420 2.00000
28 -10.3647 2.00000
29 -10.2490 2.00000
30 -9.9835 2.00000
31 -9.8785 2.00000
32 -9.7839 2.00000
33 -9.3417 2.00000
34 -9.1722 2.00000
35 -9.0494 2.00000
36 -8.7651 2.00000
37 -8.6214 2.00000
38 -7.1881 1.97233
39 -6.8751 0.03048
40 -2.2519 -0.00000
41 -0.7447 0.00000
42 0.6410 0.00000
43 0.7326 0.00000
44 1.1808 0.00000
45 1.5288 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.6392 2.00000
2 -31.1577 2.00000
3 -30.7920 2.00000
4 -30.1623 2.00000
5 -30.0920 2.00000
6 -29.9770 2.00000
7 -29.4188 2.00000
8 -29.0838 2.00000
9 -27.5355 2.00000
10 -21.0784 2.00000
11 -15.1675 2.00000
12 -14.4440 2.00000
13 -13.7267 2.00000
14 -13.2085 2.00000
15 -12.9403 2.00000
16 -12.5193 2.00000
17 -12.3825 2.00000
18 -12.2024 2.00000
19 -11.9243 2.00000
20 -11.6651 2.00000
21 -11.2692 2.00000
22 -11.0870 2.00000
23 -11.0226 2.00000
24 -11.0012 2.00000
25 -10.7860 2.00000
26 -10.5165 2.00000
27 -10.4452 2.00000
28 -10.3654 2.00000
29 -10.2477 2.00000
30 -9.9834 2.00000
31 -9.8790 2.00000
32 -9.7838 2.00000
33 -9.3421 2.00000
34 -9.1720 2.00000
35 -9.0498 2.00000
36 -8.7650 2.00000
37 -8.6220 2.00000
38 -7.1876 1.97093
39 -6.8745 0.02902
40 -2.2569 -0.00000
41 -0.5839 0.00000
42 0.1796 0.00000
43 1.0645 0.00000
44 1.1538 0.00000
45 1.3788 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.6391 2.00000
2 -31.1580 2.00000
3 -30.7923 2.00000
4 -30.1624 2.00000
5 -30.0918 2.00000
6 -29.9770 2.00000
7 -29.4188 2.00000
8 -29.0836 2.00000
9 -27.5351 2.00000
10 -21.0784 2.00000
11 -15.1674 2.00000
12 -14.4441 2.00000
13 -13.7265 2.00000
14 -13.2084 2.00000
15 -12.9401 2.00000
16 -12.5196 2.00000
17 -12.3823 2.00000
18 -12.2024 2.00000
19 -11.9237 2.00000
20 -11.6650 2.00000
21 -11.2697 2.00000
22 -11.0872 2.00000
23 -11.0227 2.00000
24 -11.0013 2.00000
25 -10.7858 2.00000
26 -10.5167 2.00000
27 -10.4452 2.00000
28 -10.3656 2.00000
29 -10.2477 2.00000
30 -9.9833 2.00000
31 -9.8790 2.00000
32 -9.7838 2.00000
33 -9.3422 2.00000
34 -9.1720 2.00000
35 -9.0499 2.00000
36 -8.7645 2.00000
37 -8.6218 2.00000
38 -7.1877 1.97114
39 -6.8756 0.03192
40 -2.2515 -0.00000
41 -0.5775 0.00000
42 0.1748 0.00000
43 0.8790 0.00000
44 1.1397 0.00000
45 1.3480 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.6391 2.00000
2 -31.1579 2.00000
3 -30.7921 2.00000
4 -30.1622 2.00000
5 -30.0921 2.00000
6 -29.9770 2.00000
7 -29.4189 2.00000
8 -29.0836 2.00000
9 -27.5353 2.00000
10 -21.0784 2.00000
11 -15.1670 2.00000
12 -14.4444 2.00000
13 -13.7266 2.00000
14 -13.2085 2.00000
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22 -11.0870 2.00000
23 -11.0218 2.00000
24 -11.0018 2.00000
25 -10.7850 2.00000
26 -10.5195 2.00000
27 -10.4420 2.00000
28 -10.3647 2.00000
29 -10.2489 2.00000
30 -9.9831 2.00000
31 -9.8785 2.00000
32 -9.7839 2.00000
33 -9.3415 2.00000
34 -9.1723 2.00000
35 -9.0495 2.00000
36 -8.7649 2.00000
37 -8.6216 2.00000
38 -7.1879 1.97162
39 -6.8749 0.03011
40 -2.2573 -0.00000
41 -0.7046 0.00000
42 0.7211 0.00000
43 0.8173 0.00000
44 1.0218 0.00000
45 1.3564 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.6383 2.00000
2 -31.1567 2.00000
3 -30.7911 2.00000
4 -30.1613 2.00000
5 -30.0909 2.00000
6 -29.9761 2.00000
7 -29.4178 2.00000
8 -29.0825 2.00000
9 -27.5341 2.00000
10 -21.0782 2.00000
11 -15.1669 2.00000
12 -14.4436 2.00000
13 -13.7258 2.00000
14 -13.2078 2.00000
15 -12.9395 2.00000
16 -12.5188 2.00000
17 -12.3814 2.00000
18 -12.2016 2.00000
19 -11.9231 2.00000
20 -11.6643 2.00000
21 -11.2688 2.00000
22 -11.0863 2.00000
23 -11.0218 2.00000
24 -11.0003 2.00000
25 -10.7845 2.00000
26 -10.5156 2.00000
27 -10.4442 2.00000
28 -10.3643 2.00000
29 -10.2469 2.00000
30 -9.9819 2.00000
31 -9.8780 2.00000
32 -9.7827 2.00000
33 -9.3410 2.00000
34 -9.1706 2.00000
35 -9.0485 2.00000
36 -8.7635 2.00000
37 -8.6203 2.00000
38 -7.1860 1.96643
39 -6.8731 0.02517
40 -2.2547 -0.00000
41 -0.5449 0.00000
42 0.2476 0.00000
43 1.0014 0.00000
44 1.2711 0.00000
45 1.2775 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
19.906 27.782 0.003 0.000 -0.000 0.005 0.000 -0.001
27.782 38.778 0.004 0.000 -0.001 0.007 0.000 -0.001
0.003 0.004 4.385 -0.000 0.001 8.183 -0.001 0.002
0.000 0.000 -0.000 4.388 -0.000 -0.001 8.188 -0.000
-0.000 -0.001 0.001 -0.000 4.389 0.002 -0.000 8.191
0.005 0.007 8.183 -0.001 0.002 15.281 -0.001 0.003
0.000 0.000 -0.001 8.188 -0.000 -0.001 15.290 -0.001
-0.001 -0.001 0.002 -0.000 8.191 0.003 -0.001 15.294
total augmentation occupancy for first ion, spin component: 1
13.034 -7.044 1.154 0.137 -0.434 -0.515 -0.060 0.195
-7.044 4.018 -0.801 -0.093 0.299 0.344 0.039 -0.130
1.154 -0.801 5.133 -0.135 0.513 -1.627 0.061 -0.230
0.137 -0.093 -0.135 6.457 0.006 0.061 -2.219 -0.003
-0.434 0.299 0.513 0.006 6.419 -0.231 -0.003 -2.205
-0.515 0.344 -1.627 0.061 -0.231 0.539 -0.026 0.101
-0.060 0.039 0.061 -2.219 -0.003 -0.026 0.798 0.001
0.195 -0.130 -0.230 -0.003 -2.205 0.101 0.001 0.791
------------------------ 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 981.71422 2237.97869 -1322.67858 -324.97769 112.36700 -291.11630
Hartree 2660.48777 4090.95493 761.10280 -264.12421 109.51503 -250.41523
E(xc) -406.97220 -407.88282 -408.10136 0.00425 0.01857 -0.30192
Local -4687.69685 -7449.91990 -542.86250 582.20572 -231.21633 551.54764
n-local -301.02785 -309.59122 -309.19284 -2.09370 -1.82700 4.32224
augment 144.15462 155.91175 152.11478 1.88762 2.00301 -3.05898
Kinetic 1578.38734 1649.75885 1638.32914 7.08111 9.13949 -11.40475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8743092 -12.7110977 -11.2099109 -0.0168999 -0.0002326 -0.4272910
in kB -17.4225717 -20.3654326 -17.9602652 -0.0270766 -0.0003727 -0.6845959
external PRESSURE = -18.5827565 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
-----------------------------------------------------------------------------------------------
0.350E+02 -.573E+02 -.950E+01 -.353E+02 0.574E+02 0.958E+01 0.410E+00 -.402E+00 -.106E+00 -.139E-03 0.432E-03 -.138E-04
0.360E+02 0.244E+02 -.587E+01 -.412E+02 -.255E+02 0.929E+01 0.517E+01 0.886E+00 -.301E+01 0.316E-03 -.602E-03 -.305E-03
0.725E+02 -.206E+02 -.351E+02 -.868E+02 0.149E+02 0.413E+02 0.144E+02 0.572E+01 -.631E+01 -.407E-04 -.311E-03 -.199E-03
0.172E+02 -.235E+03 0.344E+03 -.114E+02 0.259E+03 -.389E+03 -.586E+01 -.236E+02 0.447E+02 0.108E-03 0.468E-03 -.181E-03
-.154E+03 -.237E+03 -.311E+03 0.181E+03 0.261E+03 0.346E+03 -.274E+02 -.241E+02 -.358E+02 0.161E-03 0.444E-03 0.908E-04
0.387E+03 -.122E+03 -.110E+03 -.437E+03 0.119E+03 0.123E+03 0.499E+02 0.336E+01 -.138E+02 -.259E-03 0.988E-04 0.708E-05
0.374E+03 0.444E+02 -.233E+03 -.412E+03 -.332E+02 0.256E+03 0.384E+02 -.112E+02 -.232E+02 -.391E-03 -.489E-03 -.465E-05
-.457E+02 0.291E+03 -.341E+03 0.655E+02 -.324E+03 0.371E+03 -.201E+02 0.332E+02 -.303E+02 0.592E-03 -.327E-03 -.405E-03
-.450E+03 -.168E+03 0.657E+02 0.496E+03 0.176E+03 -.749E+02 -.455E+02 -.765E+01 0.927E+01 0.137E-02 -.292E-03 -.427E-03
0.263E+03 0.196E+03 0.344E+03 -.284E+03 -.216E+03 -.382E+03 0.210E+02 0.197E+02 0.386E+02 0.368E-03 -.365E-03 -.262E-03
-.116E+03 0.789E+02 0.363E+03 0.117E+03 -.764E+02 -.384E+03 -.961E+00 -.261E+01 0.209E+02 0.175E-02 -.133E-02 0.332E-03
-.433E+03 0.205E+03 -.641E+02 0.448E+03 -.212E+03 0.727E+02 -.152E+02 0.751E+01 -.878E+01 -.650E-03 0.260E-03 -.892E-03
-----------------------------------------------------------------------------------------------
-.142E+02 -.740E+00 0.796E+01 -.568E-13 0.142E-12 0.568E-13 0.142E+02 0.761E+00 -.797E+01 0.318E-02 -.201E-02 -.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01817 7.47457 5.40381 0.147312 -0.377014 -0.026780
3.10317 4.14142 5.23982 -0.008791 -0.229722 0.413182
3.70457 5.84326 5.24289 0.069736 -0.028703 -0.063002
3.19480 8.20856 4.01682 -0.052788 0.093644 -0.032618
3.86044 8.21788 6.51253 -0.033004 0.077447 0.037394
1.50242 7.38367 5.81277 -0.100032 0.058637 -0.029442
1.77835 4.60056 6.04255 0.048351 0.011158 -0.068548
3.76008 3.07151 6.22589 -0.262398 0.299965 -0.029868
5.05959 6.15285 4.96158 -0.025089 -0.090452 0.090499
2.43003 3.50098 3.93381 0.215205 0.187380 0.027210
4.77788 3.86062 4.15022 0.064093 -0.131515 -0.117995
6.05454 3.27163 4.93002 -0.062595 0.129177 -0.200034
-----------------------------------------------------------------------------------
total drift: 0.018610 0.018851 -0.008569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.0856372577 eV
energy without entropy= -59.0993852115 energy(sigma->0) = -59.09021991
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.952 0.509 2.086
2 0.602 0.899 0.478 1.979
3 0.999 2.018 0.022 3.040
4 1.476 3.748 0.006 5.230
5 1.476 3.747 0.006 5.229
6 1.476 3.748 0.006 5.230
7 1.474 3.749 0.006 5.229
8 1.475 3.747 0.006 5.229
9 1.495 3.634 0.011 5.140
10 1.476 3.741 0.006 5.223
11 1.505 3.572 0.006 5.082
12 1.512 3.517 0.004 5.033
--------------------------------------------------
tot 15.59 37.07 1.07 53.73
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.191
User time (sec): 199.159
System time (sec): 1.032
Elapsed time (sec): 200.711
Maximum memory used (kb): 918488.
Average memory used (kb): N/A
Minor page faults: 168323
Major page faults: 0
Voluntary context switches: 5252