./iterations/neb0_image06_iter80_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 03:30:44
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 0.308 0.769 0.541- 4 1.57 6 1.58 5 1.58 3 1.85
2 0.330 0.350 0.507- 8 1.58 10 1.59 7 1.62 11 1.62
3 0.421 0.625 0.557- 9 1.35 1 1.85
4 0.318 0.833 0.398- 1 1.57
5 0.371 0.859 0.654- 1 1.58
6 0.157 0.737 0.576- 1 1.58
7 0.228 0.457 0.573- 2 1.62
8 0.355 0.256 0.631- 2 1.58
9 0.534 0.665 0.496- 3 1.35
10 0.240 0.270 0.403- 2 1.59
11 0.408 0.454 0.410- 2 1.62
12 0.553 0.299 0.503-
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)
0.307518070 0.769486760 0.540590540
0.330193890 0.349725060 0.506769040
0.420615190 0.624506140 0.557027340
0.318110100 0.833160210 0.397666180
0.371278950 0.859441120 0.654083130
0.157424560 0.736743560 0.575589580
0.228304110 0.457013080 0.572879650
0.355219890 0.255530210 0.631476710
0.534442180 0.664683020 0.496156660
0.239853910 0.269646610 0.402743770
0.408347610 0.453782500 0.409624020
0.553095260 0.299033510 0.502664120
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)
0.30751807 0.76948676 0.54059054
0.33019389 0.34972506 0.50676904
0.42061519 0.62450614 0.55702734
0.31811010 0.83316021 0.39766618
0.37127895 0.85944112 0.65408313
0.15742456 0.73674356 0.57558958
0.22830411 0.45701308 0.57287965
0.35521989 0.25553021 0.63147671
0.53444218 0.66468302 0.49615666
0.23985391 0.26964661 0.40274377
0.40834761 0.45378250 0.40962402
0.55309526 0.29903351 0.50266412
position of ions in cartesian coordinates (Angst):
3.07518070 7.69486760 5.40590540
3.30193890 3.49725060 5.06769040
4.20615190 6.24506140 5.57027340
3.18110100 8.33160210 3.97666180
3.71278950 8.59441120 6.54083130
1.57424560 7.36743560 5.75589580
2.28304110 4.57013080 5.72879650
3.55219890 2.55530210 6.31476710
5.34442180 6.64683020 4.96156660
2.39853910 2.69646610 4.02743770
4.08347610 4.53782500 4.09624020
5.53095260 2.99033510 5.02664120
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2280
Maximum index for augmentation-charges 4048 (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) : 0.7905462E+03 (-0.2594424E+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 = 1741.19045380
-Hartree energ DENC = -7242.12868520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91250358
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00905637
eigenvalues EBANDS = -456.23291286
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.54617160 eV
energy without entropy = 790.55522797 energy(sigma->0) = 790.54919039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6879114E+03 (-0.6708152E+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 = 1741.19045380
-Hartree energ DENC = -7242.12868520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91250358
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00245986
eigenvalues EBANDS = -1144.15587048
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.63473020 eV
energy without entropy = 102.63227034 energy(sigma->0) = 102.63391025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.1646651E+03 (-0.1641852E+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 = 1741.19045380
-Hartree energ DENC = -7242.12868520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91250358
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01087988
eigenvalues EBANDS = -1308.82940906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03038835 eV
energy without entropy = -62.04126823 energy(sigma->0) = -62.03401498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4402912E+01 (-0.4375601E+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 = 1741.19045380
-Hartree energ DENC = -7242.12868520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91250358
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162057
eigenvalues EBANDS = -1313.23306139
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.43330000 eV
energy without entropy = -66.44492056 energy(sigma->0) = -66.43717352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8244045E-01 (-0.8232163E-01)
number of electron 75.9999938 magnetization
augmentation part 12.0805778 magnetization
Broyden mixing:
rms(total) = 0.20282E+01 rms(broyden)= 0.20247E+01
rms(prec ) = 0.24555E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7242.12868520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91250358
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1313.31547759
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.51574044 eV
energy without entropy = -66.52733676 energy(sigma->0) = -66.51960588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.3868892E+01 (-0.6014522E+01)
number of electron 75.9999905 magnetization
augmentation part 10.9877290 magnetization
Broyden mixing:
rms(total) = 0.21629E+01 rms(broyden)= 0.21553E+01
rms(prec ) = 0.28539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4733
0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7343.52551469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73996029
PAW double counting = 6511.03555289 -6525.95621035
entropy T*S EENTRO = -0.00633237
eigenvalues EBANDS = -1211.85726166
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.64684831 eV
energy without entropy = -62.64051594 energy(sigma->0) = -62.64473752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.9114058E+00 (-0.7911679E+01)
number of electron 75.9999936 magnetization
augmentation part 11.3017117 magnetization
Broyden mixing:
rms(total) = 0.10485E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.13494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
1.3246 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7342.25919024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59144048
PAW double counting = 6932.50131820 -6946.51801355
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1212.98555152
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.73544253 eV
energy without entropy = -61.74703905 energy(sigma->0) = -61.73930804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) : 0.1194850E+01 (-0.1072785E+00)
number of electron 75.9999938 magnetization
augmentation part 11.2179821 magnetization
Broyden mixing:
rms(total) = 0.65575E+00 rms(broyden)= 0.65504E+00
rms(prec ) = 0.93152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
0.3398 1.0105 1.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7353.42669345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33540523
PAW double counting = 7983.65039736 -7996.88709922
entropy T*S EENTRO = 0.01159674
eigenvalues EBANDS = -1202.14715697
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54059271 eV
energy without entropy = -60.55218945 energy(sigma->0) = -60.54445829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1522054E+00 (-0.1044290E+01)
number of electron 75.9999897 magnetization
augmentation part 11.0112088 magnetization
Broyden mixing:
rms(total) = 0.15569E+01 rms(broyden)= 0.15496E+01
rms(prec ) = 0.22755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
1.9704 1.0161 0.3351 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7357.23412515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75929880
PAW double counting = 8860.52734929 -8872.81653657
entropy T*S EENTRO = -0.08644426
eigenvalues EBANDS = -1199.46088705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.38838736 eV
energy without entropy = -60.30194310 energy(sigma->0) = -60.35957260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8262449E+00 (-0.2812532E+00)
number of electron 75.9999937 magnetization
augmentation part 11.1522347 magnetization
Broyden mixing:
rms(total) = 0.19513E+00 rms(broyden)= 0.16554E+00
rms(prec ) = 0.20240E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
1.9722 1.1277 0.7067 0.3322 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7357.38924764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80142778
PAW double counting = 8830.17578043 -8842.48002534
entropy T*S EENTRO = -0.02148282
eigenvalues EBANDS = -1198.57155249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56214250 eV
energy without entropy = -59.54065967 energy(sigma->0) = -59.55498155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1363993E+00 (-0.2340868E-01)
number of electron 75.9999941 magnetization
augmentation part 11.1936652 magnetization
Broyden mixing:
rms(total) = 0.29825E+00 rms(broyden)= 0.29520E+00
rms(prec ) = 0.47274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.1477 1.6733 1.0920 0.5751 0.3347 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7357.60166801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74648775
PAW double counting = 8885.28110288 -8897.46603335
entropy T*S EENTRO = 0.03105456
eigenvalues EBANDS = -1198.61244317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69854175 eV
energy without entropy = -59.72959631 energy(sigma->0) = -59.70889327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9847923E-03 (-0.3886932E-01)
number of electron 75.9999926 magnetization
augmentation part 11.1039240 magnetization
Broyden mixing:
rms(total) = 0.50550E+00 rms(broyden)= 0.50166E+00
rms(prec ) = 0.70972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
2.0331 1.6312 1.0524 0.6131 0.3309 0.1470 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.84419682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84223569
PAW double counting = 8928.69257481 -8940.78926160
entropy T*S EENTRO = -0.08626666
eigenvalues EBANDS = -1197.43756955
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69952654 eV
energy without entropy = -59.61325988 energy(sigma->0) = -59.67077099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7848435E-02 (-0.6341196E-01)
number of electron 75.9999942 magnetization
augmentation part 11.2083914 magnetization
Broyden mixing:
rms(total) = 0.43168E+00 rms(broyden)= 0.42675E+00
rms(prec ) = 0.65377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
2.3542 1.7904 1.0505 0.7337 0.7337 0.1463 0.3048 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.62761649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82674691
PAW double counting = 8910.63372751 -8922.74439726
entropy T*S EENTRO = 0.06026613
eigenvalues EBANDS = -1197.77905936
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70737497 eV
energy without entropy = -59.76764111 energy(sigma->0) = -59.72746369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2427949E-01 (-0.3712734E-01)
number of electron 75.9999929 magnetization
augmentation part 11.1136243 magnetization
Broyden mixing:
rms(total) = 0.39470E+00 rms(broyden)= 0.39096E+00
rms(prec ) = 0.56414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
2.3127 1.8824 1.0562 0.7643 0.7643 0.5192 0.3340 0.1466 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7359.27527413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87030774
PAW double counting = 8921.72356215 -8933.80711605
entropy T*S EENTRO = -0.08391892
eigenvalues EBANDS = -1197.03361386
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68309548 eV
energy without entropy = -59.59917656 energy(sigma->0) = -59.65512251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) : 0.1791006E-01 (-0.1937329E-01)
number of electron 75.9999938 magnetization
augmentation part 11.1775419 magnetization
Broyden mixing:
rms(total) = 0.19128E+00 rms(broyden)= 0.18785E+00
rms(prec ) = 0.28746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
2.2614 2.2614 1.0307 1.0307 1.0721 0.5849 0.5849 0.3304 0.1465 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7359.21153196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86101606
PAW double counting = 8906.33781158 -8918.42515377
entropy T*S EENTRO = -0.00234726
eigenvalues EBANDS = -1197.14793766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66518542 eV
energy without entropy = -59.66283816 energy(sigma->0) = -59.66440300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.1878154E-01 (-0.3573936E-03)
number of electron 75.9999938 magnetization
augmentation part 11.1790855 magnetization
Broyden mixing:
rms(total) = 0.19244E+00 rms(broyden)= 0.19226E+00
rms(prec ) = 0.29215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.7484 2.1889 1.2717 0.9493 0.9493 0.9277 0.7476 0.4845 0.3310 0.1465
0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7359.19408374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84863250
PAW double counting = 8895.62920598 -8907.71415675
entropy T*S EENTRO = -0.00405244
eigenvalues EBANDS = -1197.17247010
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68396697 eV
energy without entropy = -59.67991452 energy(sigma->0) = -59.68261615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) : 0.8010107E-02 (-0.2272533E-02)
number of electron 75.9999934 magnetization
augmentation part 11.1525248 magnetization
Broyden mixing:
rms(total) = 0.43798E-01 rms(broyden)= 0.40626E-01
rms(prec ) = 0.60130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
2.7518 2.1548 1.1599 1.0969 1.0969 0.7821 0.7821 0.4691 0.1465 0.3338
0.2224 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7359.19416734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85371325
PAW double counting = 8894.13951006 -8906.22387369
entropy T*S EENTRO = -0.05144128
eigenvalues EBANDS = -1197.12265545
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67595686 eV
energy without entropy = -59.62451558 energy(sigma->0) = -59.65880977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.9191930E-02 (-0.6751221E-04)
number of electron 75.9999934 magnetization
augmentation part 11.1551546 magnetization
Broyden mixing:
rms(total) = 0.23051E-01 rms(broyden)= 0.22965E-01
rms(prec ) = 0.33681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.7307 2.0493 2.0493 1.4360 1.4360 0.9088 0.7862 0.7862 0.6434 0.4804
0.3308 0.1465 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7359.11306134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84461085
PAW double counting = 8894.91215108 -8906.99399760
entropy T*S EENTRO = -0.04855721
eigenvalues EBANDS = -1197.20925217
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68514879 eV
energy without entropy = -59.63659158 energy(sigma->0) = -59.66896305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.4545829E-02 (-0.6105026E-03)
number of electron 75.9999936 magnetization
augmentation part 11.1674216 magnetization
Broyden mixing:
rms(total) = 0.80530E-01 rms(broyden)= 0.80174E-01
rms(prec ) = 0.12066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
4.0907 2.6365 2.1637 1.2261 1.2261 0.9895 0.7969 0.7969 0.6726 0.6726
0.3308 0.4829 0.1465 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.89747691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83179186
PAW double counting = 8899.32325960 -8911.40540637
entropy T*S EENTRO = -0.03149435
eigenvalues EBANDS = -1197.43332603
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68969462 eV
energy without entropy = -59.65820027 energy(sigma->0) = -59.67919650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.8405834E-03 (-0.3187277E-04)
number of electron 75.9999936 magnetization
augmentation part 11.1657171 magnetization
Broyden mixing:
rms(total) = 0.68333E-01 rms(broyden)= 0.68321E-01
rms(prec ) = 0.10141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
4.9547 2.6070 2.0363 1.5886 1.1371 1.1371 1.0003 0.7826 0.7826 0.7641
0.6248 0.3308 0.4796 0.1465 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.85305104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82985484
PAW double counting = 8899.28929220 -8911.37393878
entropy T*S EENTRO = -0.03475676
eigenvalues EBANDS = -1197.46921209
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68885403 eV
energy without entropy = -59.65409728 energy(sigma->0) = -59.67726845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.3692817E-04 (-0.3716382E-03)
number of electron 75.9999933 magnetization
augmentation part 11.1542427 magnetization
Broyden mixing:
rms(total) = 0.35251E-01 rms(broyden)= 0.34345E-01
rms(prec ) = 0.51816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
5.1964 2.6092 2.1298 1.9270 1.0943 1.0943 1.0013 0.8092 0.8092 0.7354
0.7354 0.1465 0.3308 0.2215 0.6266 0.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.79800331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82831353
PAW double counting = 8900.06380139 -8912.14599074
entropy T*S EENTRO = -0.05354571
eigenvalues EBANDS = -1197.50634986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68881711 eV
energy without entropy = -59.63527139 energy(sigma->0) = -59.67096853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2045193E-02 (-0.1688287E-04)
number of electron 75.9999933 magnetization
augmentation part 11.1537582 magnetization
Broyden mixing:
rms(total) = 0.39425E-01 rms(broyden)= 0.39364E-01
rms(prec ) = 0.59389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
5.7602 2.6243 2.1801 2.1801 1.2211 1.2211 0.9231 0.9231 0.8182 0.8182
0.9159 0.1465 0.3308 0.2215 0.7690 0.6319 0.4796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.78495363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82700426
PAW double counting = 8900.67151744 -8912.75292873
entropy T*S EENTRO = -0.05411004
eigenvalues EBANDS = -1197.52034918
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69086230 eV
energy without entropy = -59.63675226 energy(sigma->0) = -59.67282562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 803
total energy-change (2. order) : 0.2439456E-03 (-0.1179360E-03)
number of electron 75.9999935 magnetization
augmentation part 11.1601758 magnetization
Broyden mixing:
rms(total) = 0.18413E-01 rms(broyden)= 0.17950E-01
rms(prec ) = 0.27172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
6.2100 3.1267 2.3799 2.3799 1.5849 0.9163 0.9163 0.9696 0.9696 0.8603
0.8603 0.8157 0.8157 0.1465 0.3308 0.2215 0.6327 0.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.79772136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82690839
PAW double counting = 8900.25773467 -8912.34009261
entropy T*S EENTRO = -0.04337090
eigenvalues EBANDS = -1197.51703414
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69061835 eV
energy without entropy = -59.64724745 energy(sigma->0) = -59.67616139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5542082E-03 (-0.5093162E-05)
number of electron 75.9999935 magnetization
augmentation part 11.1596016 magnetization
Broyden mixing:
rms(total) = 0.13990E-01 rms(broyden)= 0.13979E-01
rms(prec ) = 0.21106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
6.5732 3.2773 2.4938 2.0918 1.7884 0.9346 0.9346 1.1363 1.1363 0.9957
0.9957 0.7974 0.7974 0.1465 0.3308 0.2215 0.7742 0.6324 0.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.81001611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82737667
PAW double counting = 8900.02762810 -8912.11042305
entropy T*S EENTRO = -0.04404990
eigenvalues EBANDS = -1197.50464585
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69117256 eV
energy without entropy = -59.64712266 energy(sigma->0) = -59.67648926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) : 0.1100954E-04 (-0.4548998E-05)
number of electron 75.9999934 magnetization
augmentation part 11.1584574 magnetization
Broyden mixing:
rms(total) = 0.45938E-02 rms(broyden)= 0.45487E-02
rms(prec ) = 0.68839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
6.8869 3.7753 2.5670 2.0741 2.0741 0.9402 0.9402 1.2617 1.1368 1.1368
0.1465 0.2215 0.3308 0.8362 0.8362 0.8454 0.8454 0.7505 0.6343 0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.81520010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82787123
PAW double counting = 8900.13183576 -8912.21485678
entropy T*S EENTRO = -0.04571355
eigenvalues EBANDS = -1197.49805570
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69116155 eV
energy without entropy = -59.64544800 energy(sigma->0) = -59.67592370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6705793E-04 (-0.8840681E-06)
number of electron 75.9999934 magnetization
augmentation part 11.1580288 magnetization
Broyden mixing:
rms(total) = 0.91831E-03 rms(broyden)= 0.80749E-03
rms(prec ) = 0.12126E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
7.6465 3.9380 2.5969 2.5969 2.1014 1.3852 0.9360 0.9360 1.1487 1.1487
0.9972 0.9972 0.1465 0.2215 0.3308 0.8062 0.8062 0.7669 0.7669 0.6340
0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.81385314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82781762
PAW double counting = 8900.16032321 -8912.24331620
entropy T*S EENTRO = -0.04638171
eigenvalues EBANDS = -1197.49877599
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69122861 eV
energy without entropy = -59.64484690 energy(sigma->0) = -59.67576804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.2991576E-04 (-0.1647885E-06)
number of electron 75.9999934 magnetization
augmentation part 11.1579012 magnetization
Broyden mixing:
rms(total) = 0.49832E-03 rms(broyden)= 0.46434E-03
rms(prec ) = 0.68894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
7.7474 3.9665 2.6035 2.6035 2.0774 1.8179 0.9340 0.9340 1.1011 1.1011
0.1465 0.2215 0.3308 1.0375 0.8218 0.8218 0.9164 0.8457 0.8056 0.8056
0.6346 0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.81153326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82768997
PAW double counting = 8900.09155904 -8912.17464123
entropy T*S EENTRO = -0.04661348
eigenvalues EBANDS = -1197.50067717
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69125853 eV
energy without entropy = -59.64464505 energy(sigma->0) = -59.67572070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.8872748E-05 (-0.5271582E-07)
number of electron 75.9999934 magnetization
augmentation part 11.1579012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1741.19045380
-Hartree energ DENC = -7358.81022987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82765662
PAW double counting = 8900.11365795 -8912.19677529
entropy T*S EENTRO = -0.04677366
eigenvalues EBANDS = -1197.50176074
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69126740 eV
energy without entropy = -59.64449374 energy(sigma->0) = -59.67567618
--------------------------------------------------------------------------------------------------------
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 -96.6972 2 -95.7446 3 -77.5503 4 -86.6968 5 -86.6798
6 -86.5680 7 -85.1073 8 -85.1979 9 -88.7057 10 -85.1401
11 -86.0345 12 -83.3399
E-fermi : -7.1947 XC(G=0): -2.1985 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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44 1.0160 0.00000
45 1.2382 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -30.6790 2.00000
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18 -12.1264 2.00000
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20 -11.6850 2.00000
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22 -11.4865 2.00000
23 -11.4663 2.00000
24 -11.0310 2.00000
25 -10.8847 2.00000
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27 -10.5908 2.00000
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36 -7.6199 2.01042
37 -7.3415 1.94239
38 -7.2900 1.71428
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41 -1.0686 0.00000
42 -0.0282 0.00000
43 0.7560 0.00000
44 0.8653 0.00000
45 1.3174 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5035 2.00000
2 -31.2986 2.00000
3 -30.6790 2.00000
4 -30.5656 2.00000
5 -30.3559 2.00000
6 -29.5784 2.00000
7 -29.1116 2.00000
8 -28.9919 2.00000
9 -26.1922 2.00000
10 -21.0926 2.00000
11 -15.4057 2.00000
12 -13.9837 2.00000
13 -13.9425 2.00000
14 -13.5799 2.00000
15 -13.2904 2.00000
16 -12.8565 2.00000
17 -12.7127 2.00000
18 -12.1254 2.00000
19 -11.8201 2.00000
20 -11.6890 2.00000
21 -11.5929 2.00000
22 -11.4846 2.00000
23 -11.4668 2.00000
24 -11.0318 2.00000
25 -10.8844 2.00000
26 -10.7332 2.00000
27 -10.5905 2.00000
28 -10.4534 2.00000
29 -10.1695 2.00000
30 -10.1136 2.00000
31 -9.9205 2.00000
32 -9.2359 2.00000
33 -9.1827 2.00000
34 -8.9622 2.00000
35 -7.9449 2.00000
36 -7.6200 2.01040
37 -7.3414 1.94229
38 -7.2896 1.71145
39 -7.1086 0.34122
40 -1.6743 0.00000
41 -0.9661 0.00000
42 -0.3689 0.00000
43 0.9516 0.00000
44 1.1354 0.00000
45 1.4164 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.5034 2.00000
2 -31.2988 2.00000
3 -30.6790 2.00000
4 -30.5654 2.00000
5 -30.3563 2.00000
6 -29.5782 2.00000
7 -29.1116 2.00000
8 -28.9917 2.00000
9 -26.1923 2.00000
10 -21.0926 2.00000
11 -15.4057 2.00000
12 -13.9850 2.00000
13 -13.9420 2.00000
14 -13.5778 2.00000
15 -13.2905 2.00000
16 -12.8576 2.00000
17 -12.7122 2.00000
18 -12.1263 2.00000
19 -11.8187 2.00000
20 -11.6850 2.00000
21 -11.5995 2.00000
22 -11.4861 2.00000
23 -11.4663 2.00000
24 -11.0311 2.00000
25 -10.8849 2.00000
26 -10.7272 2.00000
27 -10.5910 2.00000
28 -10.4532 2.00000
29 -10.1704 2.00000
30 -10.1131 2.00000
31 -9.9235 2.00000
32 -9.2367 2.00000
33 -9.1831 2.00000
34 -8.9616 2.00000
35 -7.9439 2.00000
36 -7.6197 2.01046
37 -7.3415 1.94262
38 -7.2900 1.71414
39 -7.1085 0.34068
40 -1.6779 0.00000
41 -1.0756 0.00000
42 -0.0266 0.00000
43 0.5771 0.00000
44 1.0215 0.00000
45 1.3146 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.5034 2.00000
2 -31.2988 2.00000
3 -30.6790 2.00000
4 -30.5653 2.00000
5 -30.3561 2.00000
6 -29.5783 2.00000
7 -29.1114 2.00000
8 -28.9918 2.00000
9 -26.1921 2.00000
10 -21.0925 2.00000
11 -15.4058 2.00000
12 -13.9836 2.00000
13 -13.9425 2.00000
14 -13.5801 2.00000
15 -13.2905 2.00000
16 -12.8562 2.00000
17 -12.7124 2.00000
18 -12.1252 2.00000
19 -11.8199 2.00000
20 -11.6888 2.00000
21 -11.5927 2.00000
22 -11.4849 2.00000
23 -11.4674 2.00000
24 -11.0319 2.00000
25 -10.8840 2.00000
26 -10.7329 2.00000
27 -10.5906 2.00000
28 -10.4530 2.00000
29 -10.1691 2.00000
30 -10.1136 2.00000
31 -9.9207 2.00000
32 -9.2358 2.00000
33 -9.1825 2.00000
34 -8.9624 2.00000
35 -7.9448 2.00000
36 -7.6202 2.01037
37 -7.3414 1.94216
38 -7.2893 1.71024
39 -7.1083 0.33928
40 -1.6875 0.00000
41 -0.9320 0.00000
42 -0.3270 0.00000
43 0.9342 0.00000
44 1.0177 0.00000
45 1.2455 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.5033 2.00000
2 -31.2986 2.00000
3 -30.6790 2.00000
4 -30.5655 2.00000
5 -30.3563 2.00000
6 -29.5780 2.00000
7 -29.1117 2.00000
8 -28.9917 2.00000
9 -26.1921 2.00000
10 -21.0926 2.00000
11 -15.4056 2.00000
12 -13.9835 2.00000
13 -13.9426 2.00000
14 -13.5796 2.00000
15 -13.2905 2.00000
16 -12.8561 2.00000
17 -12.7125 2.00000
18 -12.1254 2.00000
19 -11.8199 2.00000
20 -11.6893 2.00000
21 -11.5923 2.00000
22 -11.4846 2.00000
23 -11.4669 2.00000
24 -11.0322 2.00000
25 -10.8841 2.00000
26 -10.7329 2.00000
27 -10.5907 2.00000
28 -10.4534 2.00000
29 -10.1695 2.00000
30 -10.1137 2.00000
31 -9.9205 2.00000
32 -9.2362 2.00000
33 -9.1824 2.00000
34 -8.9621 2.00000
35 -7.9450 2.00000
36 -7.6200 2.01040
37 -7.3412 1.94150
38 -7.2893 1.71023
39 -7.1089 0.34300
40 -1.6743 0.00000
41 -0.9372 0.00000
42 -0.3327 0.00000
43 0.7466 0.00000
44 1.1818 0.00000
45 1.2604 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.5033 2.00000
2 -31.2989 2.00000
3 -30.6788 2.00000
4 -30.5652 2.00000
5 -30.3565 2.00000
6 -29.5780 2.00000
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8 -28.9918 2.00000
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10 -21.0927 2.00000
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12 -13.9849 2.00000
13 -13.9419 2.00000
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26 -10.7272 2.00000
27 -10.5911 2.00000
28 -10.4534 2.00000
29 -10.1704 2.00000
30 -10.1129 2.00000
31 -9.9236 2.00000
32 -9.2366 2.00000
33 -9.1827 2.00000
34 -8.9611 2.00000
35 -7.9439 2.00000
36 -7.6197 2.01045
37 -7.3414 1.94217
38 -7.2901 1.71449
39 -7.1085 0.34050
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41 -1.0383 0.00000
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43 0.6761 0.00000
44 0.9091 0.00000
45 1.1719 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.5024 2.00000
2 -31.2979 2.00000
3 -30.6779 2.00000
4 -30.5642 2.00000
5 -30.3553 2.00000
6 -29.5769 2.00000
7 -29.1106 2.00000
8 -28.9908 2.00000
9 -26.1910 2.00000
10 -21.0923 2.00000
11 -15.4051 2.00000
12 -13.9829 2.00000
13 -13.9420 2.00000
14 -13.5789 2.00000
15 -13.2894 2.00000
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19 -11.8192 2.00000
20 -11.6882 2.00000
21 -11.5916 2.00000
22 -11.4838 2.00000
23 -11.4663 2.00000
24 -11.0308 2.00000
25 -10.8833 2.00000
26 -10.7319 2.00000
27 -10.5895 2.00000
28 -10.4520 2.00000
29 -10.1681 2.00000
30 -10.1129 2.00000
31 -9.9198 2.00000
32 -9.2345 2.00000
33 -9.1811 2.00000
34 -8.9608 2.00000
35 -7.9440 2.00000
36 -7.6190 2.01059
37 -7.3402 1.93825
38 -7.2881 1.70334
39 -7.1075 0.33405
40 -1.6843 0.00000
41 -0.9053 0.00000
42 -0.2949 0.00000
43 0.8185 0.00000
44 1.1192 0.00000
45 1.3154 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
19.966 27.866 0.001 -0.000 -0.002 0.002 -0.000 -0.003
27.866 38.896 0.002 -0.000 -0.002 0.003 -0.000 -0.005
0.001 0.002 4.396 -0.001 0.002 8.204 -0.001 0.004
-0.000 -0.000 -0.001 4.399 0.000 -0.001 8.210 0.000
-0.002 -0.002 0.002 0.000 4.398 0.004 0.000 8.207
0.002 0.003 8.204 -0.001 0.004 15.320 -0.002 0.006
-0.000 -0.000 -0.001 8.210 0.000 -0.002 15.330 0.000
-0.003 -0.005 0.004 0.000 8.207 0.006 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
12.883 -7.017 1.411 0.036 -0.718 -0.575 -0.010 0.292
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1.411 -0.947 4.721 -0.190 0.754 -1.494 0.077 -0.336
0.036 -0.027 -0.190 6.752 0.095 0.077 -2.342 -0.038
-0.718 0.505 0.754 0.095 6.161 -0.337 -0.037 -2.079
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-0.010 0.005 0.077 -2.342 -0.037 -0.030 0.849 0.014
0.292 -0.190 -0.336 -0.038 -2.079 0.141 0.014 0.738
------------------------ 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 97.57343 2968.24256 -1324.63027 50.23077 27.02217 -247.82123
Hartree 1947.96143 4722.09129 688.78055 -18.72873 65.42619 -160.17819
E(xc) -407.12691 -407.81480 -408.04213 0.13007 -0.12043 -0.40899
Local -3123.69352 -8795.43198 -447.50596 -11.43002 -94.49193 393.69232
n-local -306.49158 -307.18772 -300.86344 2.42279 0.45022 0.07442
augment 150.35266 152.88667 149.92892 -2.36178 0.54734 1.49477
Kinetic 1608.30750 1637.80020 1612.48808 -18.89622 0.44679 12.54931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0383649 -9.3351460 -9.7656242 1.3668779 -0.7196578 -0.5975871
in kB -20.8897726 -14.9565593 -15.6462617 2.1899808 -1.1530194 -0.9574406
external PRESSURE = -17.1641979 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
-----------------------------------------------------------------------------------------------
0.312E+02 -.254E+02 -.112E+02 -.308E+02 0.260E+02 0.111E+02 -.777E+00 -.515E+00 0.272E+00 -.734E-02 0.914E-02 -.142E-02
-.711E+01 0.706E+02 0.357E+01 -.301E+00 -.713E+02 -.295E+01 0.758E+01 0.529E+00 -.599E+00 0.893E-02 -.920E-02 -.227E-04
0.109E+02 0.358E+02 -.180E+03 -.234E+02 -.622E+02 0.203E+03 0.128E+02 0.263E+02 -.227E+02 0.120E-02 -.787E-02 0.385E-02
0.363E+02 -.180E+03 0.354E+03 -.332E+02 0.202E+03 -.402E+03 -.307E+01 -.215E+02 0.476E+02 -.368E-02 0.113E-01 -.716E-02
-.100E+03 -.211E+03 -.309E+03 0.121E+03 0.240E+03 0.346E+03 -.202E+02 -.292E+02 -.367E+02 -.223E-02 0.174E-01 0.515E-02
0.392E+03 -.412E+02 -.101E+03 -.441E+03 0.302E+02 0.113E+03 0.499E+02 0.109E+02 -.116E+02 -.998E-02 0.368E-02 0.621E-03
0.338E+03 -.478E+02 -.194E+03 -.368E+03 0.750E+02 0.213E+03 0.299E+02 -.271E+02 -.187E+02 -.493E-02 -.144E-01 0.857E-03
-.833E+01 0.227E+03 -.345E+03 0.170E+02 -.256E+03 0.384E+03 -.874E+01 0.291E+02 -.385E+02 0.164E-01 -.126E-02 -.910E-02
-.470E+03 -.128E+03 0.113E+03 0.516E+03 0.139E+03 -.136E+03 -.468E+02 -.110E+02 0.230E+02 0.312E-01 0.301E-02 -.151E-01
0.255E+03 0.214E+03 0.288E+03 -.284E+03 -.238E+03 -.320E+03 0.285E+02 0.235E+02 0.316E+02 0.654E-02 -.292E-02 0.153E-02
-.126E+03 -.437E+02 0.367E+03 0.149E+03 0.683E+02 -.394E+03 -.231E+02 -.240E+02 0.273E+02 0.135E-01 -.333E-01 -.460E-02
-.366E+03 0.150E+03 0.158E+02 0.377E+03 -.152E+03 -.155E+02 -.126E+02 0.265E+01 -.389E+00 0.218E-02 -.702E-02 -.540E-03
-----------------------------------------------------------------------------------------------
-.134E+02 0.203E+02 -.632E+00 0.000E+00 0.114E-12 -.711E-13 0.133E+02 -.203E+02 0.676E+00 0.517E-01 -.313E-01 -.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07518 7.69487 5.40591 -0.337339 0.010294 0.194649
3.30194 3.49725 5.06769 0.178517 -0.253477 0.012905
4.20615 6.24506 5.57027 0.224170 -0.080641 0.186044
3.18110 8.33160 3.97666 0.090009 0.116402 -0.249185
3.71279 8.59441 6.54083 -0.007321 0.126898 -0.028391
1.57425 7.36744 5.75590 0.211448 -0.112447 -0.020635
2.28304 4.57013 5.72880 0.066133 0.006102 0.044570
3.55220 2.55530 6.31477 -0.034216 -0.239390 0.338842
5.34442 6.64683 4.96157 0.133815 0.146129 -0.007092
2.39854 2.69647 4.02744 0.367534 -0.294247 -0.020345
4.08348 4.53783 4.09624 0.059333 0.552275 -0.277490
5.53095 2.99034 5.02664 -0.952081 0.022102 -0.173872
-----------------------------------------------------------------------------------
total drift: 0.001519 -0.017833 0.018435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6912673986 eV
energy without entropy= -59.6444937422 energy(sigma->0) = -59.67567618
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.636 0.946 0.493 2.075
2 0.597 0.900 0.510 2.006
3 1.099 1.779 0.029 2.907
4 1.477 3.746 0.007 5.230
5 1.478 3.738 0.006 5.222
6 1.477 3.741 0.006 5.225
7 1.473 3.753 0.005 5.231
8 1.477 3.747 0.006 5.230
9 1.498 3.628 0.015 5.141
10 1.474 3.751 0.006 5.230
11 1.483 3.721 0.005 5.209
12 1.489 3.600 0.001 5.090
--------------------------------------------------
tot 15.66 37.05 1.09 53.80
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 200.609
User time (sec): 199.521
System time (sec): 1.088
Elapsed time (sec): 200.794
Maximum memory used (kb): 917532.
Average memory used (kb): N/A
Minor page faults: 205377
Major page faults: 0
Voluntary context switches: 3666