./iterations/neb0_image05_iter98_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 04:33:10
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 0.306 0.767 0.545- 6 1.58 4 1.58 5 1.58 3 1.84
2 0.301 0.365 0.501- 8 1.58 10 1.58 11 1.59 7 1.60
3 0.407 0.615 0.562- 9 1.36 1 1.84
4 0.322 0.826 0.400- 1 1.58
5 0.370 0.861 0.655- 1 1.58
6 0.155 0.740 0.580- 1 1.58
7 0.207 0.477 0.564- 2 1.60
8 0.357 0.279 0.621- 2 1.58
9 0.527 0.648 0.506- 3 1.36
10 0.205 0.282 0.406- 2 1.58
11 0.418 0.417 0.407- 2 1.59
12 0.650 0.295 0.501-
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)
0.305938910 0.767304100 0.545323480
0.301035320 0.364791210 0.500884860
0.407268530 0.614934600 0.561646010
0.321857510 0.826278950 0.399560080
0.370097880 0.861410650 0.655144790
0.154520520 0.740037700 0.579503720
0.206520660 0.477458060 0.564440790
0.357303760 0.279200170 0.621074900
0.526855630 0.647638020 0.505642350
0.205114990 0.282258930 0.406244860
0.417991710 0.416795820 0.406754040
0.649898280 0.294643660 0.501050840
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)
0.30593891 0.76730410 0.54532348
0.30103532 0.36479121 0.50088486
0.40726853 0.61493460 0.56164601
0.32185751 0.82627895 0.39956008
0.37009788 0.86141065 0.65514479
0.15452052 0.74003770 0.57950372
0.20652066 0.47745806 0.56444079
0.35730376 0.27920017 0.62107490
0.52685563 0.64763802 0.50564235
0.20511499 0.28225893 0.40624486
0.41799171 0.41679582 0.40675404
0.64989828 0.29464366 0.50105084
position of ions in cartesian coordinates (Angst):
3.05938910 7.67304100 5.45323480
3.01035320 3.64791210 5.00884860
4.07268530 6.14934600 5.61646010
3.21857510 8.26278950 3.99560080
3.70097880 8.61410650 6.55144790
1.54520520 7.40037700 5.79503720
2.06520660 4.77458060 5.64440790
3.57303760 2.79200170 6.21074900
5.26855630 6.47638020 5.05642350
2.05114990 2.82258930 4.06244860
4.17991710 4.16795820 4.06754040
6.49898280 2.94643660 5.01050840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7858969E+03 (-0.2594987E+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 = 1446.73827442
-Hartree energ DENC = -6947.79656592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57711182
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00613494
eigenvalues EBANDS = -460.42970039
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.89685364 eV
energy without entropy = 785.90298858 energy(sigma->0) = 785.89889862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6882134E+03 (-0.6720097E+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 = 1446.73827442
-Hartree energ DENC = -6947.79656592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57711182
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00274516
eigenvalues EBANDS = -1148.64644951
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.68349431 eV
energy without entropy = 97.68623946 energy(sigma->0) = 97.68440936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1598511E+03 (-0.1591462E+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 = 1446.73827442
-Hartree energ DENC = -6947.79656592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57711182
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00258377
eigenvalues EBANDS = -1308.50288465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.16761191 eV
energy without entropy = -62.17019568 energy(sigma->0) = -62.16847317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4294096E+01 (-0.4283248E+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 = 1446.73827442
-Hartree energ DENC = -6947.79656592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57711182
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01167386
eigenvalues EBANDS = -1312.80607066
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.46170783 eV
energy without entropy = -66.47338169 energy(sigma->0) = -66.46559912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.8417624E-01 (-0.8401382E-01)
number of electron 75.9999966 magnetization
augmentation part 12.0742151 magnetization
Broyden mixing:
rms(total) = 0.20691E+01 rms(broyden)= 0.20652E+01
rms(prec ) = 0.25486E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -6947.79656592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57711182
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -1312.89016924
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.54588407 eV
energy without entropy = -66.55748027 energy(sigma->0) = -66.54974947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.1942281E+01 (-0.9317686E+01)
number of electron 75.9999942 magnetization
augmentation part 10.9943930 magnetization
Broyden mixing:
rms(total) = 0.20002E+01 rms(broyden)= 0.19969E+01
rms(prec ) = 0.26710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5251
0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7046.23312581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53810378
PAW double counting = 6547.36980435 -6562.30365669
entropy T*S EENTRO = -0.14764140
eigenvalues EBANDS = -1216.29786560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.60360317 eV
energy without entropy = -64.45596177 energy(sigma->0) = -64.55438937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3233398E+01 (-0.3686472E+01)
number of electron 75.9999965 magnetization
augmentation part 11.2934534 magnetization
Broyden mixing:
rms(total) = 0.10609E+01 rms(broyden)= 0.10569E+01
rms(prec ) = 0.14466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
1.3581 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7046.47375279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22189946
PAW double counting = 7040.68252368 -7054.62624432
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1213.65700647
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.37020558 eV
energy without entropy = -61.38180223 energy(sigma->0) = -61.37407113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1827750E+01 (-0.1279317E+00)
number of electron 75.9999960 magnetization
augmentation part 11.1605142 magnetization
Broyden mixing:
rms(total) = 0.35956E+00 rms(broyden)= 0.35897E+00
rms(prec ) = 0.44086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
1.9306 1.0166 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7055.50528163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05434321
PAW double counting = 8123.41985901 -8136.59861782
entropy T*S EENTRO = -0.07572383
eigenvalues EBANDS = -1204.30781260
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54245546 eV
energy without entropy = -59.46673163 energy(sigma->0) = -59.51721418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8444621E+00 (-0.9288777E+00)
number of electron 75.9999944 magnetization
augmentation part 11.0195038 magnetization
Broyden mixing:
rms(total) = 0.13160E+01 rms(broyden)= 0.13110E+01
rms(prec ) = 0.19693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
1.9324 1.0625 0.3236 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7057.03700487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34729019
PAW double counting = 8967.27570757 -8979.59817416
entropy T*S EENTRO = -0.13029381
eigenvalues EBANDS = -1204.71522071
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.38691758 eV
energy without entropy = -60.25662378 energy(sigma->0) = -60.34348631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.6976231E+00 (-0.6677313E+00)
number of electron 75.9999965 magnetization
augmentation part 11.2390136 magnetization
Broyden mixing:
rms(total) = 0.66752E+00 rms(broyden)= 0.65823E+00
rms(prec ) = 0.10284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
2.3493 1.0133 1.0133 0.3069 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7058.54663732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38356005
PAW double counting = 8976.51409020 -8988.80592887
entropy T*S EENTRO = 0.05420329
eigenvalues EBANDS = -1202.75936000
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68929445 eV
energy without entropy = -59.74349773 energy(sigma->0) = -59.70736221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.4206817E+00 (-0.9016935E+00)
number of electron 75.9999946 magnetization
augmentation part 11.0144204 magnetization
Broyden mixing:
rms(total) = 0.12412E+01 rms(broyden)= 0.12377E+01
rms(prec ) = 0.19006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
2.3516 1.1071 1.1071 0.3069 0.3069 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.26307649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54790930
PAW double counting = 9154.01081442 -9166.17592065
entropy T*S EENTRO = -0.14371199
eigenvalues EBANDS = -1201.55676894
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.10997615 eV
energy without entropy = -59.96626415 energy(sigma->0) = -60.06207215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.6456154E+00 (-0.1412602E+00)
number of electron 75.9999959 magnetization
augmentation part 11.1656984 magnetization
Broyden mixing:
rms(total) = 0.13798E+00 rms(broyden)= 0.12415E+00
rms(prec ) = 0.20358E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
2.3947 1.4962 0.9946 0.6816 0.3057 0.3057 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7061.16839902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57804524
PAW double counting = 9132.99557419 -9145.16503938
entropy T*S EENTRO = -0.08526157
eigenvalues EBANDS = -1200.09005839
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46436072 eV
energy without entropy = -59.37909916 energy(sigma->0) = -59.43594020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.7563721E-01 (-0.8082139E-03)
number of electron 75.9999958 magnetization
augmentation part 11.1456773 magnetization
Broyden mixing:
rms(total) = 0.56533E-01 rms(broyden)= 0.56219E-01
rms(prec ) = 0.81751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
2.4570 1.8755 1.0291 0.8282 0.8282 0.3068 0.3068 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7061.16019419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53809252
PAW double counting = 9113.14107009 -9125.28379374
entropy T*S EENTRO = -0.11354287
eigenvalues EBANDS = -1200.13240796
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53999794 eV
energy without entropy = -59.42645507 energy(sigma->0) = -59.50215031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.2645281E-01 (-0.1722083E-02)
number of electron 75.9999962 magnetization
augmentation part 11.1962258 magnetization
Broyden mixing:
rms(total) = 0.36273E+00 rms(broyden)= 0.36197E+00
rms(prec ) = 0.56798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.5218 2.1021 1.0563 0.9035 0.9035 0.5035 0.3071 0.3071 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7061.11363543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52243967
PAW double counting = 9082.41300793 -9094.53608355
entropy T*S EENTRO = -0.03744902
eigenvalues EBANDS = -1200.28550855
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56645074 eV
energy without entropy = -59.52900173 energy(sigma->0) = -59.55396774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2430242E-01 (-0.7395199E-03)
number of electron 75.9999958 magnetization
augmentation part 11.1606314 magnetization
Broyden mixing:
rms(total) = 0.66244E-01 rms(broyden)= 0.65070E-01
rms(prec ) = 0.10296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
2.6272 2.2773 1.0914 0.9081 0.9081 0.5862 0.3062 0.3062 0.3971 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.97617451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53005293
PAW double counting = 9072.19900261 -9084.31899263
entropy T*S EENTRO = -0.09731545
eigenvalues EBANDS = -1200.34949949
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54214833 eV
energy without entropy = -59.44483288 energy(sigma->0) = -59.50970985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.1181988E-01 (-0.1722151E-03)
number of electron 75.9999960 magnetization
augmentation part 11.1711002 magnetization
Broyden mixing:
rms(total) = 0.15217E+00 rms(broyden)= 0.15213E+00
rms(prec ) = 0.23751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
2.8099 2.1771 1.6287 0.9821 0.8745 0.8745 0.5202 0.3067 0.3067 0.1711
0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.87388485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51885552
PAW double counting = 9067.61344226 -9079.73328030
entropy T*S EENTRO = -0.08248177
eigenvalues EBANDS = -1200.46739727
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55396821 eV
energy without entropy = -59.47148644 energy(sigma->0) = -59.52647428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) : 0.2088187E-02 (-0.2555792E-03)
number of electron 75.9999958 magnetization
augmentation part 11.1513628 magnetization
Broyden mixing:
rms(total) = 0.16328E-01 rms(broyden)= 0.13781E-01
rms(prec ) = 0.20774E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
2.9802 2.1260 2.1260 0.9185 0.9185 0.8637 0.8637 0.4753 0.1710 0.3061
0.3061 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.78054995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52041770
PAW double counting = 9074.05706547 -9086.17686044
entropy T*S EENTRO = -0.10927396
eigenvalues EBANDS = -1200.53345705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55188002 eV
energy without entropy = -59.44260606 energy(sigma->0) = -59.51545537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8917192E-02 (-0.3072676E-03)
number of electron 75.9999960 magnetization
augmentation part 11.1726910 magnetization
Broyden mixing:
rms(total) = 0.17065E+00 rms(broyden)= 0.17043E+00
rms(prec ) = 0.26529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
3.6090 2.4288 2.1877 0.9851 0.9851 0.9241 0.8384 0.8384 0.1710 0.4302
0.3061 0.3061 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.74285526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51230755
PAW double counting = 9079.18994658 -9091.31202118
entropy T*S EENTRO = -0.07928851
eigenvalues EBANDS = -1200.59966460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56079721 eV
energy without entropy = -59.48150870 energy(sigma->0) = -59.53436771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.4037026E-02 (-0.6927664E-03)
number of electron 75.9999957 magnetization
augmentation part 11.1395716 magnetization
Broyden mixing:
rms(total) = 0.10933E+00 rms(broyden)= 0.10842E+00
rms(prec ) = 0.16966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
3.8378 2.4982 2.3123 1.1141 1.1141 0.9469 0.8923 0.8923 0.5053 0.1710
0.3063 0.3063 0.3758 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.63765661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51512025
PAW double counting = 9080.77018538 -9092.89438395
entropy T*S EENTRO = -0.12265828
eigenvalues EBANDS = -1200.65814518
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55676019 eV
energy without entropy = -59.43410191 energy(sigma->0) = -59.51587409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2250256E-02 (-0.7898851E-04)
number of electron 75.9999958 magnetization
augmentation part 11.1478186 magnetization
Broyden mixing:
rms(total) = 0.38950E-01 rms(broyden)= 0.38923E-01
rms(prec ) = 0.60918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
4.5833 2.8051 2.3546 1.7818 0.9642 0.9642 0.9012 0.9012 0.5875 0.1710
0.3061 0.3061 0.4029 0.3635 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.64310087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51114477
PAW double counting = 9083.45114788 -9095.57650443
entropy T*S EENTRO = -0.11337693
eigenvalues EBANDS = -1200.65909907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55901044 eV
energy without entropy = -59.44563351 energy(sigma->0) = -59.52121813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4239746E-03 (-0.1135218E-04)
number of electron 75.9999958 magnetization
augmentation part 11.1514470 magnetization
Broyden mixing:
rms(total) = 0.91793E-02 rms(broyden)= 0.89508E-02
rms(prec ) = 0.14075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
5.3213 2.8334 2.1235 2.1235 0.9117 0.9117 0.9663 0.9131 0.9131 0.5968
0.1710 0.3061 0.3061 0.4073 0.3099 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.63965674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50955034
PAW double counting = 9083.37801058 -9095.50361352
entropy T*S EENTRO = -0.10905037
eigenvalues EBANDS = -1200.66545291
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.55943442 eV
energy without entropy = -59.45038404 energy(sigma->0) = -59.52308429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.6653130E-03 (-0.4226003E-05)
number of electron 75.9999958 magnetization
augmentation part 11.1524809 magnetization
Broyden mixing:
rms(total) = 0.16611E-02 rms(broyden)= 0.14275E-02
rms(prec ) = 0.23524E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
5.9401 2.8806 2.2008 2.2008 1.2350 1.0499 1.0499 0.8670 0.8670 0.8252
0.6111 0.1710 0.3061 0.3061 0.4041 0.3100 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.62893502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50801091
PAW double counting = 9083.14286281 -9095.26881487
entropy T*S EENTRO = -0.10792235
eigenvalues EBANDS = -1200.67607942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56009973 eV
energy without entropy = -59.45217738 energy(sigma->0) = -59.52412561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2902087E-03 (-0.1757743E-05)
number of electron 75.9999958 magnetization
augmentation part 11.1521355 magnetization
Broyden mixing:
rms(total) = 0.39851E-02 rms(broyden)= 0.39838E-02
rms(prec ) = 0.61316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
6.4002 3.1038 2.4757 1.9514 1.4621 1.0541 1.0541 0.8616 0.8616 0.7882
0.6635 0.1710 0.4993 0.3061 0.3061 0.3984 0.3105 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.64159854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50845808
PAW double counting = 9083.40588840 -9095.53209410
entropy T*S EENTRO = -0.10830494
eigenvalues EBANDS = -1200.66351705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56038994 eV
energy without entropy = -59.45208500 energy(sigma->0) = -59.52428829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7446041E-04 (-0.8910134E-06)
number of electron 75.9999958 magnetization
augmentation part 11.1530708 magnetization
Broyden mixing:
rms(total) = 0.43436E-02 rms(broyden)= 0.43168E-02
rms(prec ) = 0.67611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
6.8548 3.3143 2.6143 1.9172 1.9172 1.0807 0.9988 0.9988 0.9527 0.8719
0.8719 0.6054 0.1710 0.3061 0.3061 0.4040 0.3097 0.3478 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.65143324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50869047
PAW double counting = 9083.46704418 -9095.59319053
entropy T*S EENTRO = -0.10708517
eigenvalues EBANDS = -1200.65526831
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56046440 eV
energy without entropy = -59.45337922 energy(sigma->0) = -59.52476934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.6251128E-04 (-0.3580575E-06)
number of electron 75.9999958 magnetization
augmentation part 11.1531378 magnetization
Broyden mixing:
rms(total) = 0.49910E-02 rms(broyden)= 0.49885E-02
rms(prec ) = 0.78181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
7.0629 3.1632 2.7890 2.4970 1.8858 1.2458 1.0355 1.0355 0.8974 0.8974
0.9561 0.8675 0.6152 0.1710 0.3061 0.3061 0.4040 0.3100 0.3300 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.65666559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50883509
PAW double counting = 9083.09413305 -9095.22007664
entropy T*S EENTRO = -0.10698065
eigenvalues EBANDS = -1200.65055038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56052691 eV
energy without entropy = -59.45354626 energy(sigma->0) = -59.52486669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2040631E-04 (-0.5120053E-06)
number of electron 75.9999958 magnetization
augmentation part 11.1524093 magnetization
Broyden mixing:
rms(total) = 0.13738E-02 rms(broyden)= 0.13327E-02
rms(prec ) = 0.20620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
7.4735 3.9514 2.8396 2.3943 1.9443 1.3601 1.0475 1.0475 1.0709 1.0709
0.8583 0.8583 0.8423 0.6177 0.1710 0.3061 0.3061 0.4038 0.3101 0.3299
0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.65254351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50860806
PAW double counting = 9082.74478518 -9094.87049869
entropy T*S EENTRO = -0.10792697
eigenvalues EBANDS = -1200.65374960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56054732 eV
energy without entropy = -59.45262035 energy(sigma->0) = -59.52457166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.1416750E-04 (-0.1169348E-06)
number of electron 75.9999958 magnetization
augmentation part 11.1526863 magnetization
Broyden mixing:
rms(total) = 0.10048E-02 rms(broyden)= 0.10025E-02
rms(prec ) = 0.15703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
7.5790 3.9161 2.8409 2.5052 2.0340 1.5573 1.1399 1.1399 0.9511 0.9581
0.9581 0.8779 0.8779 0.8022 0.6209 0.1710 0.3061 0.3061 0.4036 0.3101
0.3299 0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.65361524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50853164
PAW double counting = 9082.78179641 -9094.90745579
entropy T*S EENTRO = -0.10758236
eigenvalues EBANDS = -1200.65301436
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56056148 eV
energy without entropy = -59.45297912 energy(sigma->0) = -59.52470070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.4880303E-05 (-0.2789318E-07)
number of electron 75.9999958 magnetization
augmentation part 11.1526863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.73827442
-Hartree energ DENC = -7060.65435061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50853163
PAW double counting = 9082.81191484 -9094.93755665
entropy T*S EENTRO = -0.10761696
eigenvalues EBANDS = -1200.65226682
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56056636 eV
energy without entropy = -59.45294940 energy(sigma->0) = -59.52469404
--------------------------------------------------------------------------------------------------------
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 -96.4796 2 -96.0244 3 -76.8949 4 -86.5096 5 -86.4568
6 -86.4607 7 -86.0279 8 -85.7351 9 -88.2860 10 -85.6646
11 -85.9228 12 -83.2557
E-fermi : -7.0425 XC(G=0): -2.2603 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -31.1079 2.00000
3 -30.7109 2.00000
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44 1.0860 0.00000
45 1.2218 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -30.7123 2.00000
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5 -30.4216 2.00000
6 -29.9608 2.00000
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10 -20.7154 2.00000
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19 -12.2353 2.00000
20 -12.0755 2.00000
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23 -11.3155 2.00000
24 -10.8889 2.00000
25 -10.8616 2.00000
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27 -10.6914 2.00000
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36 -7.1525 1.79311
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38 -7.1448 1.75314
39 -7.0056 0.69404
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42 0.1925 0.00000
43 0.7288 0.00000
44 0.9192 0.00000
45 1.3730 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9866 2.00000
2 -31.1091 2.00000
3 -30.7121 2.00000
4 -30.4680 2.00000
5 -30.4218 2.00000
6 -29.9607 2.00000
7 -29.7612 2.00000
8 -29.6734 2.00000
9 -25.8085 2.00000
10 -20.7153 2.00000
11 -15.1031 2.00000
12 -14.2068 2.00000
13 -13.7489 2.00000
14 -13.2442 2.00000
15 -13.0171 2.00000
16 -12.6537 2.00000
17 -12.5453 2.00000
18 -12.4109 2.00000
19 -12.2359 2.00000
20 -12.0758 2.00000
21 -11.4383 2.00000
22 -11.3335 2.00000
23 -11.3163 2.00000
24 -10.8885 2.00000
25 -10.8628 2.00000
26 -10.7774 2.00000
27 -10.6934 2.00000
28 -10.6501 2.00000
29 -10.5862 2.00000
30 -10.4984 2.00000
31 -10.3057 2.00000
32 -9.7742 2.00000
33 -9.6400 2.00000
34 -9.5892 2.00000
35 -7.7305 2.00001
36 -7.1525 1.79296
37 -7.1475 1.76750
38 -7.1448 1.75320
39 -7.0058 0.69581
40 -1.4456 0.00000
41 -0.8414 0.00000
42 -0.3155 0.00000
43 1.1098 0.00000
44 1.2379 0.00000
45 1.5245 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9865 2.00000
2 -31.1096 2.00000
3 -30.7125 2.00000
4 -30.4677 2.00000
5 -30.4216 2.00000
6 -29.9609 2.00000
7 -29.7607 2.00000
8 -29.6730 2.00000
9 -25.8085 2.00000
10 -20.7154 2.00000
11 -15.1031 2.00000
12 -14.2068 2.00000
13 -13.7487 2.00000
14 -13.2435 2.00000
15 -13.0175 2.00000
16 -12.6537 2.00000
17 -12.5449 2.00000
18 -12.4113 2.00000
19 -12.2353 2.00000
20 -12.0752 2.00000
21 -11.4423 2.00000
22 -11.3340 2.00000
23 -11.3153 2.00000
24 -10.8886 2.00000
25 -10.8616 2.00000
26 -10.7793 2.00000
27 -10.6914 2.00000
28 -10.6430 2.00000
29 -10.5877 2.00000
30 -10.5040 2.00000
31 -10.3058 2.00000
32 -9.7745 2.00000
33 -9.6389 2.00000
34 -9.5893 2.00000
35 -7.7293 2.00001
36 -7.1524 1.79214
37 -7.1475 1.76756
38 -7.1449 1.75341
39 -7.0061 0.69801
40 -1.4530 0.00000
41 -0.9816 0.00000
42 0.1843 0.00000
43 0.5598 0.00000
44 1.0950 0.00000
45 1.3641 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9865 2.00000
2 -31.1093 2.00000
3 -30.7124 2.00000
4 -30.4679 2.00000
5 -30.4215 2.00000
6 -29.9604 2.00000
7 -29.7609 2.00000
8 -29.6733 2.00000
9 -25.8085 2.00000
10 -20.7153 2.00000
11 -15.1032 2.00000
12 -14.2067 2.00000
13 -13.7486 2.00000
14 -13.2441 2.00000
15 -13.0171 2.00000
16 -12.6535 2.00000
17 -12.5449 2.00000
18 -12.4108 2.00000
19 -12.2356 2.00000
20 -12.0758 2.00000
21 -11.4381 2.00000
22 -11.3338 2.00000
23 -11.3165 2.00000
24 -10.8888 2.00000
25 -10.8625 2.00000
26 -10.7774 2.00000
27 -10.6938 2.00000
28 -10.6499 2.00000
29 -10.5865 2.00000
30 -10.4986 2.00000
31 -10.3055 2.00000
32 -9.7736 2.00000
33 -9.6398 2.00000
34 -9.5891 2.00000
35 -7.7301 2.00001
36 -7.1526 1.79328
37 -7.1476 1.76788
38 -7.1448 1.75274
39 -7.0053 0.69183
40 -1.4619 0.00000
41 -0.8025 0.00000
42 -0.2604 0.00000
43 0.9890 0.00000
44 1.1546 0.00000
45 1.2412 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9864 2.00000
2 -31.1090 2.00000
3 -30.7125 2.00000
4 -30.4680 2.00000
5 -30.4218 2.00000
6 -29.9603 2.00000
7 -29.7608 2.00000
8 -29.6735 2.00000
9 -25.8085 2.00000
10 -20.7153 2.00000
11 -15.1032 2.00000
12 -14.2068 2.00000
13 -13.7486 2.00000
14 -13.2439 2.00000
15 -13.0171 2.00000
16 -12.6533 2.00000
17 -12.5453 2.00000
18 -12.4110 2.00000
19 -12.2356 2.00000
20 -12.0758 2.00000
21 -11.4378 2.00000
22 -11.3337 2.00000
23 -11.3163 2.00000
24 -10.8887 2.00000
25 -10.8627 2.00000
26 -10.7773 2.00000
27 -10.6939 2.00000
28 -10.6499 2.00000
29 -10.5866 2.00000
30 -10.4985 2.00000
31 -10.3057 2.00000
32 -9.7738 2.00000
33 -9.6400 2.00000
34 -9.5889 2.00000
35 -7.7304 2.00001
36 -7.1525 1.79287
37 -7.1475 1.76724
38 -7.1446 1.75212
39 -7.0058 0.69529
40 -1.4450 0.00000
41 -0.8044 0.00000
42 -0.2640 0.00000
43 0.7703 0.00000
44 1.0982 0.00000
45 1.5320 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9864 2.00000
2 -31.1094 2.00000
3 -30.7127 2.00000
4 -30.4679 2.00000
5 -30.4215 2.00000
6 -29.9605 2.00000
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8 -29.6731 2.00000
9 -25.8085 2.00000
10 -20.7154 2.00000
11 -15.1029 2.00000
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14 -13.2435 2.00000
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24 -10.8886 2.00000
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26 -10.7793 2.00000
27 -10.6915 2.00000
28 -10.6429 2.00000
29 -10.5877 2.00000
30 -10.5044 2.00000
31 -10.3061 2.00000
32 -9.7740 2.00000
33 -9.6389 2.00000
34 -9.5893 2.00000
35 -7.7293 2.00001
36 -7.1525 1.79286
37 -7.1476 1.76769
38 -7.1448 1.75293
39 -7.0062 0.69844
40 -1.4694 0.00000
41 -0.9387 0.00000
42 0.2165 0.00000
43 0.6543 0.00000
44 0.9266 0.00000
45 1.1920 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9855 2.00000
2 -31.1084 2.00000
3 -30.7116 2.00000
4 -30.4668 2.00000
5 -30.4204 2.00000
6 -29.9594 2.00000
7 -29.7598 2.00000
8 -29.6720 2.00000
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10 -20.7150 2.00000
11 -15.1027 2.00000
12 -14.2065 2.00000
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14 -13.2432 2.00000
15 -13.0159 2.00000
16 -12.6526 2.00000
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20 -12.0750 2.00000
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23 -11.3156 2.00000
24 -10.8874 2.00000
25 -10.8620 2.00000
26 -10.7764 2.00000
27 -10.6932 2.00000
28 -10.6490 2.00000
29 -10.5855 2.00000
30 -10.4975 2.00000
31 -10.3043 2.00000
32 -9.7724 2.00000
33 -9.6382 2.00000
34 -9.5875 2.00000
35 -7.7294 2.00001
36 -7.1513 1.78703
37 -7.1464 1.76145
38 -7.1435 1.74575
39 -7.0044 0.68441
40 -1.4580 0.00000
41 -0.7688 0.00000
42 -0.2145 0.00000
43 0.8530 0.00000
44 1.1937 0.00000
45 1.2756 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
19.940 27.829 0.003 -0.001 -0.004 0.006 -0.002 -0.008
27.829 38.845 0.005 -0.001 -0.006 0.009 -0.002 -0.011
0.003 0.005 4.392 -0.000 0.002 8.196 -0.000 0.004
-0.001 -0.001 -0.000 4.395 -0.000 -0.000 8.201 -0.000
-0.004 -0.006 0.002 -0.000 4.394 0.004 -0.000 8.200
0.006 0.009 8.196 -0.000 0.004 15.305 -0.000 0.007
-0.002 -0.002 -0.000 8.201 -0.000 -0.000 15.314 -0.001
-0.008 -0.011 0.004 -0.000 8.200 0.007 -0.001 15.311
total augmentation occupancy for first ion, spin component: 1
12.765 -6.941 1.335 0.083 -0.725 -0.543 -0.032 0.292
-6.941 4.027 -0.916 -0.049 0.515 0.346 0.018 -0.192
1.335 -0.916 4.811 -0.004 0.725 -1.520 0.001 -0.328
0.083 -0.049 -0.004 6.545 -0.005 0.002 -2.260 0.004
-0.725 0.515 0.725 -0.005 6.140 -0.329 0.005 -2.076
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-0.032 0.018 0.001 -2.260 0.005 0.000 0.816 -0.003
0.292 -0.192 -0.328 0.004 -2.076 0.139 -0.003 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 541.62434 2486.15124 -1581.04186 33.06875 183.07915 -183.31607
Hartree 2327.84165 4286.59242 446.17805 -28.76167 161.92897 -106.90120
E(xc) -407.14816 -407.66314 -407.93918 0.20749 -0.05620 -0.35202
Local -3938.81732 -7886.39943 49.42879 10.75713 -342.71392 276.52889
n-local -301.80448 -308.96665 -300.90387 1.04729 1.66111 -0.09315
augment 148.78191 154.08490 149.99771 -1.76366 -0.26146 1.45909
Kinetic 1598.67409 1646.98323 1612.90249 -13.28735 -3.10982 12.92365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7693498 -9.1387959 -11.2992255 1.2679850 0.5278310 0.2491798
in kB -17.2544082 -14.6419717 -18.1033630 2.0315368 0.8456789 0.3992303
external PRESSURE = -16.6665809 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
-----------------------------------------------------------------------------------------------
0.212E+02 -.340E+02 -.130E+02 -.202E+02 0.336E+02 0.133E+02 -.915E+00 0.422E+00 -.255E+00 0.446E-02 -.635E-02 0.659E-03
0.322E+02 0.591E+02 0.818E+01 -.333E+02 -.612E+02 -.878E+01 0.956E+00 0.187E+01 0.709E+00 -.101E-02 0.497E-02 0.522E-03
0.190E+02 0.388E+02 -.166E+03 -.343E+02 -.651E+02 0.185E+03 0.155E+02 0.266E+02 -.181E+02 -.384E-03 0.414E-02 -.179E-02
0.144E+02 -.182E+03 0.355E+03 -.936E+01 0.202E+03 -.402E+03 -.509E+01 -.193E+02 0.471E+02 0.231E-02 -.714E-02 0.401E-02
-.110E+03 -.224E+03 -.296E+03 0.130E+03 0.254E+03 0.332E+03 -.206E+02 -.301E+02 -.353E+02 0.929E-03 -.101E-01 -.253E-02
0.382E+03 -.721E+02 -.104E+03 -.432E+03 0.630E+02 0.115E+03 0.499E+02 0.915E+01 -.113E+02 0.771E-02 -.343E-02 -.515E-03
0.319E+03 -.337E+02 -.155E+03 -.348E+03 0.648E+02 0.175E+03 0.298E+02 -.312E+02 -.200E+02 0.776E-02 0.779E-02 -.817E-03
-.695E+02 0.226E+03 -.314E+03 0.887E+02 -.253E+03 0.353E+03 -.192E+02 0.275E+02 -.390E+02 -.567E-02 0.412E-02 0.155E-02
-.454E+03 -.106E+03 0.935E+02 0.501E+03 0.113E+03 -.114E+03 -.471E+02 -.739E+01 0.204E+02 -.212E-01 -.447E-03 0.830E-02
0.261E+03 0.213E+03 0.254E+03 -.292E+03 -.239E+03 -.285E+03 0.308E+02 0.257E+02 0.305E+02 0.384E-03 0.258E-02 0.788E-04
-.189E+03 0.300E+02 0.330E+03 0.227E+03 -.161E+02 -.359E+03 -.384E+02 -.139E+02 0.294E+02 -.867E-02 0.140E-01 0.235E-02
-.221E+03 0.961E+02 0.291E+01 0.221E+03 -.964E+02 -.297E+01 -.836E+00 0.208E+00 0.792E-01 -.215E-02 0.290E-02 0.314E-05
-----------------------------------------------------------------------------------------------
0.509E+01 0.105E+02 -.427E+01 0.114E-12 0.156E-12 0.711E-13 -.507E+01 -.105E+02 0.425E+01 -.155E-01 0.130E-01 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05939 7.67304 5.45323 0.085697 0.078755 0.069593
3.01035 3.64791 5.00885 -0.087951 -0.208463 0.117580
4.07269 6.14935 5.61646 0.169122 0.213746 0.250782
3.21858 8.26279 3.99560 -0.037513 0.021066 0.041862
3.70098 8.61411 6.55145 -0.032737 0.162468 -0.019194
1.54521 7.40038 5.79504 0.089118 0.034737 -0.029082
2.06521 4.77458 5.64441 0.017620 -0.173421 -0.281968
3.57304 2.79200 6.21075 -0.032142 -0.019062 -0.166370
5.26856 6.47638 5.05642 0.122901 0.140234 -0.039226
2.05115 2.82259 4.06245 -0.026000 -0.308346 0.021008
4.17992 4.16796 4.06754 -0.277511 0.076654 0.019136
6.49898 2.94644 5.01051 0.009395 -0.018368 0.015879
-----------------------------------------------------------------------------------
total drift: 0.009967 0.005096 -0.007544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5605663631 eV
energy without entropy= -59.4529494030 energy(sigma->0) = -59.52469404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.943 0.488 2.068
2 0.611 0.946 0.547 2.104
3 1.089 1.809 0.028 2.925
4 1.477 3.743 0.006 5.226
5 1.477 3.741 0.006 5.225
6 1.477 3.744 0.006 5.227
7 1.476 3.748 0.006 5.229
8 1.476 3.747 0.006 5.229
9 1.497 3.626 0.015 5.138
10 1.474 3.753 0.006 5.233
11 1.478 3.741 0.006 5.225
12 1.495 3.552 0.000 5.047
--------------------------------------------------
tot 15.66 37.09 1.12 53.88
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 198.770
User time (sec): 197.734
System time (sec): 1.036
Elapsed time (sec): 198.901
Maximum memory used (kb): 916716.
Average memory used (kb): N/A
Minor page faults: 204932
Major page faults: 0
Voluntary context switches: 3086