./iterations/neb0_image05_iter27_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 00:23:55
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 0.767 0.536- 4 1.56 6 1.57 5 1.57 3 1.79
2 0.323 0.370 0.515- 8 1.58 10 1.59 7 1.59 11 1.61
3 0.389 0.608 0.527- 9 1.36 1 1.79
4 0.318 0.847 0.402- 1 1.56
5 0.384 0.846 0.649- 1 1.57
6 0.159 0.738 0.578- 1 1.57
7 0.213 0.450 0.597- 2 1.59
8 0.356 0.258 0.623- 2 1.58
9 0.516 0.643 0.490- 3 1.36
10 0.240 0.309 0.394- 2 1.59
11 0.443 0.422 0.421- 2 1.61
12 0.574 0.315 0.517-
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)
0.307778890 0.767053700 0.535949010
0.323413070 0.369654650 0.515085820
0.389249650 0.608254790 0.526774420
0.317691650 0.846854140 0.401955650
0.384283570 0.846096040 0.648608360
0.159025150 0.737621980 0.577782020
0.213276680 0.450396510 0.596959440
0.356408630 0.258478620 0.622519230
0.515845090 0.643046460 0.489541550
0.240189620 0.308511600 0.394116390
0.442807320 0.421929210 0.421061520
0.574434410 0.314854080 0.516917360
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)
0.30777889 0.76705370 0.53594901
0.32341307 0.36965465 0.51508582
0.38924965 0.60825479 0.52677442
0.31769165 0.84685414 0.40195565
0.38428357 0.84609604 0.64860836
0.15902515 0.73762198 0.57778202
0.21327668 0.45039651 0.59695944
0.35640863 0.25847862 0.62251923
0.51584509 0.64304646 0.48954155
0.24018962 0.30851160 0.39411639
0.44280732 0.42192921 0.42106152
0.57443441 0.31485408 0.51691736
position of ions in cartesian coordinates (Angst):
3.07778890 7.67053700 5.35949010
3.23413070 3.69654650 5.15085820
3.89249650 6.08254790 5.26774420
3.17691650 8.46854140 4.01955650
3.84283570 8.46096040 6.48608360
1.59025150 7.37621980 5.77782020
2.13276680 4.50396510 5.96959440
3.56408630 2.58478620 6.22519230
5.15845090 6.43046460 4.89541550
2.40189620 3.08511600 3.94116390
4.42807320 4.21929210 4.21061520
5.74434410 3.14854080 5.16917360
--------------------------------------------------------------------------------------------------------
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 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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 2292
Maximum index for augmentation-charges 4068 (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) : 0.8037284E+03 (-0.2587089E+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 = 1842.70489841
-Hartree energ DENC = -7338.37193520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34192500
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00207732
eigenvalues EBANDS = -448.75824341
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.72843614 eV
energy without entropy = 803.73051346 energy(sigma->0) = 803.72912858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6975939E+03 (-0.6799768E+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 = 1842.70489841
-Hartree energ DENC = -7338.37193520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34192500
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00813942
eigenvalues EBANDS = -1146.36232093
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.13457536 eV
energy without entropy = 106.12643594 energy(sigma->0) = 106.13186222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1664161E+03 (-0.1655443E+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 = 1842.70489841
-Hartree energ DENC = -7338.37193520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34192500
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00183970
eigenvalues EBANDS = -1312.77212996
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.28153339 eV
energy without entropy = -60.28337309 energy(sigma->0) = -60.28214662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4740220E+01 (-0.4725890E+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 = 1842.70489841
-Hartree energ DENC = -7338.37193520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34192500
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165259
eigenvalues EBANDS = -1317.52216281
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.02175335 eV
energy without entropy = -65.03340594 energy(sigma->0) = -65.02563755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.8767532E-01 (-0.8753275E-01)
number of electron 75.9999941 magnetization
augmentation part 12.1156168 magnetization
Broyden mixing:
rms(total) = 0.21118E+01 rms(broyden)= 0.21076E+01
rms(prec ) = 0.25941E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7338.37193520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34192500
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1317.60978184
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.10942867 eV
energy without entropy = -65.12102497 energy(sigma->0) = -65.11329410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.8640013E+00 (-0.1058194E+02)
number of electron 75.9999985 magnetization
augmentation part 10.9853230 magnetization
Broyden mixing:
rms(total) = 0.21150E+01 rms(broyden)= 0.21076E+01
rms(prec ) = 0.27045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7443.43176571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36280923
PAW double counting = 6578.93902828 -6594.00152830
entropy T*S EENTRO = 0.02370442
eigenvalues EBANDS = -1215.57507744
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.24542733 eV
energy without entropy = -64.26913174 energy(sigma->0) = -64.25332880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) : 0.4952825E+01 (-0.3190982E+01)
number of electron 75.9999942 magnetization
augmentation part 11.3215517 magnetization
Broyden mixing:
rms(total) = 0.10198E+01 rms(broyden)= 0.10106E+01
rms(prec ) = 0.13317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
1.3492 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7440.22188318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14477595
PAW double counting = 7084.32452844 -7098.34296708
entropy T*S EENTRO = 0.01187017
eigenvalues EBANDS = -1214.64632845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.29260194 eV
energy without entropy = -59.30447212 energy(sigma->0) = -59.29655867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7490077E-01 (-0.1432932E+01)
number of electron 75.9999975 magnetization
augmentation part 11.0077784 magnetization
Broyden mixing:
rms(total) = 0.12693E+01 rms(broyden)= 0.12618E+01
rms(prec ) = 0.17158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
1.5766 1.0907 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7451.97905812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95186434
PAW double counting = 8213.07327981 -8226.36333736
entropy T*S EENTRO = 0.06147612
eigenvalues EBANDS = -1204.54912970
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36750271 eV
energy without entropy = -59.42897883 energy(sigma->0) = -59.38799475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.4015157E+00 (-0.3302442E+01)
number of electron 75.9999940 magnetization
augmentation part 11.3335691 magnetization
Broyden mixing:
rms(total) = 0.95218E+00 rms(broyden)= 0.94045E+00
rms(prec ) = 0.13596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
1.9490 0.8756 0.5897 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7451.28324764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97918147
PAW double counting = 8784.77335801 -8797.36897497
entropy T*S EENTRO = 0.01161406
eigenvalues EBANDS = -1206.31835149
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76901837 eV
energy without entropy = -59.78063243 energy(sigma->0) = -59.77288973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.7723195E+00 (-0.6521737E-01)
number of electron 75.9999942 magnetization
augmentation part 11.2936078 magnetization
Broyden mixing:
rms(total) = 0.78448E+00 rms(broyden)= 0.78410E+00
rms(prec ) = 0.11425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.1249 1.0209 0.6955 0.6955 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7455.56852078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23877169
PAW double counting = 9070.12574148 -9082.59663179
entropy T*S EENTRO = 0.01795132
eigenvalues EBANDS = -1201.65141298
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.99669886 eV
energy without entropy = -59.01465018 energy(sigma->0) = -59.00268263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3916736E+00 (-0.4636632E+00)
number of electron 75.9999965 magnetization
augmentation part 11.0772672 magnetization
Broyden mixing:
rms(total) = 0.59213E+00 rms(broyden)= 0.58206E+00
rms(prec ) = 0.85299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
2.0792 1.0558 0.5756 0.5756 0.2781 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.79172691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43253422
PAW double counting = 9218.02386593 -9230.36784070
entropy T*S EENTRO = 0.01033533
eigenvalues EBANDS = -1199.34959532
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.60502524 eV
energy without entropy = -58.61536057 energy(sigma->0) = -58.60847035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.4078784E-01 (-0.2374382E+00)
number of electron 75.9999946 magnetization
augmentation part 11.2287133 magnetization
Broyden mixing:
rms(total) = 0.44148E+00 rms(broyden)= 0.43746E+00
rms(prec ) = 0.66390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
2.2539 1.0562 1.0562 0.6292 0.6292 0.2748 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.14825341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33170443
PAW double counting = 9192.46463585 -9204.78804975
entropy T*S EENTRO = 0.07262097
eigenvalues EBANDS = -1200.01587337
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.64581308 eV
energy without entropy = -58.71843404 energy(sigma->0) = -58.67002007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) : 0.6146847E-01 (-0.5065462E-01)
number of electron 75.9999958 magnetization
augmentation part 11.1560395 magnetization
Broyden mixing:
rms(total) = 0.11611E+00 rms(broyden)= 0.11287E+00
rms(prec ) = 0.15307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
2.1147 1.6496 1.0306 0.6948 0.6948 0.5211 0.2707 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.32762134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36302332
PAW double counting = 9227.55723754 -9239.80802649
entropy T*S EENTRO = 0.02262024
eigenvalues EBANDS = -1199.82898009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58434461 eV
energy without entropy = -58.60696485 energy(sigma->0) = -58.59188469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.4921655E-01 (-0.3844180E-01)
number of electron 75.9999949 magnetization
augmentation part 11.2249301 magnetization
Broyden mixing:
rms(total) = 0.36361E+00 rms(broyden)= 0.36235E+00
rms(prec ) = 0.54233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
2.1958 2.1958 0.9426 0.6317 0.6317 0.6823 0.6823 0.2696 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7456.87017471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32134400
PAW double counting = 9187.47149404 -9199.68200527
entropy T*S EENTRO = 0.06268947
eigenvalues EBANDS = -1200.37431089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.63356116 eV
energy without entropy = -58.69625063 energy(sigma->0) = -58.65445765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.4478950E-01 (-0.4602022E-01)
number of electron 75.9999960 magnetization
augmentation part 11.1448965 magnetization
Broyden mixing:
rms(total) = 0.18354E+00 rms(broyden)= 0.17983E+00
rms(prec ) = 0.26825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.4202 1.9417 0.9620 0.8681 0.8681 0.6694 0.6694 0.2743 0.3106 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.22753081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36406298
PAW double counting = 9187.56506745 -9199.74749577
entropy T*S EENTRO = 0.01070247
eigenvalues EBANDS = -1199.99098016
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58877166 eV
energy without entropy = -58.59947412 energy(sigma->0) = -58.59233914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.2082103E-01 (-0.1488823E-02)
number of electron 75.9999960 magnetization
augmentation part 11.1378475 magnetization
Broyden mixing:
rms(total) = 0.20277E+00 rms(broyden)= 0.20238E+00
rms(prec ) = 0.30314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.4869 2.0584 1.0748 0.9571 0.9571 0.6380 0.6380 0.5940 0.3911 0.2713
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.47883690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36289638
PAW double counting = 9193.33033317 -9205.50886764
entropy T*S EENTRO = 0.02061413
eigenvalues EBANDS = -1199.77313404
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.60959269 eV
energy without entropy = -58.63020682 energy(sigma->0) = -58.61646406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.6252938E-02 (-0.1860615E-01)
number of electron 75.9999952 magnetization
augmentation part 11.1863867 magnetization
Broyden mixing:
rms(total) = 0.13579E+00 rms(broyden)= 0.13371E+00
rms(prec ) = 0.20485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
2.6382 2.0891 1.1021 1.1021 1.1241 0.6699 0.6699 0.6691 0.6691 0.2713
0.3794 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.54843735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36388848
PAW double counting = 9182.80826237 -9194.98999764
entropy T*S EENTRO = 0.05231059
eigenvalues EBANDS = -1199.72676840
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.60333975 eV
energy without entropy = -58.65565034 energy(sigma->0) = -58.62077661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7911872E-02 (-0.2195235E-03)
number of electron 75.9999953 magnetization
augmentation part 11.1847704 magnetization
Broyden mixing:
rms(total) = 0.12306E+00 rms(broyden)= 0.12296E+00
rms(prec ) = 0.18543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
2.7145 2.1506 1.2298 1.2298 1.0288 0.7958 0.7958 0.6708 0.6708 0.6122
0.2713 0.3799 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.55006152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36208724
PAW double counting = 9179.46832023 -9191.65435169
entropy T*S EENTRO = 0.04609040
eigenvalues EBANDS = -1199.72073849
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61125162 eV
energy without entropy = -58.65734202 energy(sigma->0) = -58.62661509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.3382635E-02 (-0.2643850E-02)
number of electron 75.9999956 magnetization
augmentation part 11.1661876 magnetization
Broyden mixing:
rms(total) = 0.12399E-01 rms(broyden)= 0.87265E-02
rms(prec ) = 0.12137E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
3.4143 2.3856 1.7840 1.0422 1.0422 1.1076 0.6730 0.6730 0.8027 0.6941
0.6941 0.2713 0.3786 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.51570152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36117029
PAW double counting = 9175.76012104 -9187.94739973
entropy T*S EENTRO = 0.03445538
eigenvalues EBANDS = -1199.73791664
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.60786898 eV
energy without entropy = -58.64232436 energy(sigma->0) = -58.61935411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.6056870E-02 (-0.1046156E-03)
number of electron 75.9999955 magnetization
augmentation part 11.1691609 magnetization
Broyden mixing:
rms(total) = 0.17310E-01 rms(broyden)= 0.17297E-01
rms(prec ) = 0.25800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
3.7821 2.6084 2.1545 1.1665 1.1665 0.9826 0.8958 0.8958 0.6723 0.6723
0.7017 0.7017 0.2713 0.3787 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.43745894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35205229
PAW double counting = 9173.16396973 -9185.35128082
entropy T*S EENTRO = 0.03700563
eigenvalues EBANDS = -1199.81561594
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61392585 eV
energy without entropy = -58.65093148 energy(sigma->0) = -58.62626106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1266280E-02 (-0.5258711E-03)
number of electron 75.9999956 magnetization
augmentation part 11.1606943 magnetization
Broyden mixing:
rms(total) = 0.38946E-01 rms(broyden)= 0.38683E-01
rms(prec ) = 0.58643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
4.2659 2.6470 2.2588 1.2165 1.2165 1.0125 1.0125 0.6712 0.6712 0.9236
0.6822 0.6822 0.7243 0.2713 0.3786 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.46199103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35320246
PAW double counting = 9176.60503107 -9188.79486826
entropy T*S EENTRO = 0.03229795
eigenvalues EBANDS = -1199.78626652
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61519213 eV
energy without entropy = -58.64749009 energy(sigma->0) = -58.62595812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) : 0.7419219E-04 (-0.5377293E-04)
number of electron 75.9999956 magnetization
augmentation part 11.1632525 magnetization
Broyden mixing:
rms(total) = 0.21600E-01 rms(broyden)= 0.21595E-01
rms(prec ) = 0.32298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
4.7277 2.6315 2.3012 1.2948 1.1354 1.1354 0.9889 0.9889 0.6715 0.6715
0.7058 0.7058 0.7565 0.6729 0.2713 0.3787 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.46113507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35222751
PAW double counting = 9178.31461078 -9190.50420136
entropy T*S EENTRO = 0.03433882
eigenvalues EBANDS = -1199.78836082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61511794 eV
energy without entropy = -58.64945676 energy(sigma->0) = -58.62656422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1362299E-03 (-0.6475795E-04)
number of electron 75.9999956 magnetization
augmentation part 11.1662217 magnetization
Broyden mixing:
rms(total) = 0.30263E-02 rms(broyden)= 0.25520E-02
rms(prec ) = 0.31540E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
5.4829 2.8254 2.4317 1.5856 1.3310 1.3310 0.9597 0.9597 0.9965 0.6710
0.6710 0.8457 0.6898 0.6898 0.2713 0.2066 0.3786 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.45709880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35128955
PAW double counting = 9178.90791490 -9191.09759609
entropy T*S EENTRO = 0.03640191
eigenvalues EBANDS = -1199.79356785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61525417 eV
energy without entropy = -58.65165608 energy(sigma->0) = -58.62738814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4310010E-03 (-0.2293374E-04)
number of electron 75.9999955 magnetization
augmentation part 11.1679236 magnetization
Broyden mixing:
rms(total) = 0.99238E-02 rms(broyden)= 0.98463E-02
rms(prec ) = 0.14991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
6.4769 2.5792 2.5792 1.9713 1.3697 1.3697 1.2777 0.9696 0.9696 0.6711
0.6711 0.8473 0.8473 0.6939 0.6939 0.2713 0.2066 0.3786 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.45145982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35054114
PAW double counting = 9179.43436845 -9191.62404680
entropy T*S EENTRO = 0.03720773
eigenvalues EBANDS = -1199.79969806
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61568517 eV
energy without entropy = -58.65289290 energy(sigma->0) = -58.62808775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.5218363E-04 (-0.1823748E-04)
number of electron 75.9999956 magnetization
augmentation part 11.1663553 magnetization
Broyden mixing:
rms(total) = 0.96886E-03 rms(broyden)= 0.78711E-03
rms(prec ) = 0.11901E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
7.2427 3.2191 2.6548 2.1364 1.4156 1.4156 1.2052 0.9697 0.9697 0.9917
0.9917 0.6711 0.6711 0.6921 0.6921 0.7277 0.2713 0.2066 0.3786 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.45476380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35089538
PAW double counting = 9179.26689652 -9191.45658799
entropy T*S EENTRO = 0.03606276
eigenvalues EBANDS = -1199.79564241
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61573736 eV
energy without entropy = -58.65180011 energy(sigma->0) = -58.62775827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.7863742E-04 (-0.7130508E-06)
number of electron 75.9999956 magnetization
augmentation part 11.1665770 magnetization
Broyden mixing:
rms(total) = 0.84555E-03 rms(broyden)= 0.84526E-03
rms(prec ) = 0.12856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
7.4853 3.3912 2.4834 2.2871 1.5425 1.3485 1.3485 1.1388 1.1388 0.9565
0.9565 0.6711 0.6711 0.6942 0.6942 0.8540 0.7542 0.2713 0.2066 0.3786
0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.45597555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35084377
PAW double counting = 9179.27602604 -9191.46562655
entropy T*S EENTRO = 0.03623645
eigenvalues EBANDS = -1199.79472234
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61581599 eV
energy without entropy = -58.65205244 energy(sigma->0) = -58.62789481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1998788E-04 (-0.3526979E-06)
number of electron 75.9999956 magnetization
augmentation part 11.1667375 magnetization
Broyden mixing:
rms(total) = 0.18664E-02 rms(broyden)= 0.18634E-02
rms(prec ) = 0.27796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
7.5872 3.3363 2.5579 2.5579 1.6444 1.6444 1.3396 1.3396 0.9549 0.9549
0.6711 0.6711 0.9668 0.9668 0.6947 0.6947 0.8591 0.7598 0.2713 0.2066
0.3786 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.45394944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35071884
PAW double counting = 9179.06459022 -9191.25411793
entropy T*S EENTRO = 0.03623088
eigenvalues EBANDS = -1199.79671074
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61583598 eV
energy without entropy = -58.65206686 energy(sigma->0) = -58.62791294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.8722202E-05 (-0.8012886E-06)
number of electron 75.9999956 magnetization
augmentation part 11.1667375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1842.70489841
-Hartree energ DENC = -7457.45284240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35064312
PAW double counting = 9178.92713991 -9191.11656202
entropy T*S EENTRO = 0.03604640
eigenvalues EBANDS = -1199.79767191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61584470 eV
energy without entropy = -58.65189110 energy(sigma->0) = -58.62786017
--------------------------------------------------------------------------------------------------------
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 -96.3365 2 -96.0087 3 -76.8719 4 -86.5084 5 -86.4027
6 -86.3923 7 -85.5319 8 -85.2970 9 -88.1841 10 -85.1395
11 -86.7928 12 -83.7027
E-fermi : -7.1838 XC(G=0): -2.1864 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9607 2.00000
2 -31.1262 2.00000
3 -31.0167 2.00000
4 -30.4703 2.00000
5 -30.3861 2.00000
6 -30.0115 2.00000
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15 -13.0507 2.00000
16 -12.6269 2.00000
17 -12.6138 2.00000
18 -12.5282 2.00000
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20 -11.7086 2.00000
21 -11.4436 2.00000
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24 -11.2701 2.00000
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36 -7.4228 2.07063
37 -7.3418 1.97483
38 -7.3196 1.90470
39 -7.0302 0.03722
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42 0.1019 0.00000
43 0.9466 0.00000
44 1.0321 0.00000
45 1.3351 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9618 2.00000
2 -31.1277 2.00000
3 -31.0180 2.00000
4 -30.4716 2.00000
5 -30.3873 2.00000
6 -30.0129 2.00000
7 -29.2926 2.00000
8 -29.1755 2.00000
9 -26.3601 2.00000
10 -20.9003 2.00000
11 -15.1278 2.00000
12 -14.3140 2.00000
13 -13.7400 2.00000
14 -13.5581 2.00000
15 -13.0520 2.00000
16 -12.6277 2.00000
17 -12.6148 2.00000
18 -12.5295 2.00000
19 -12.1965 2.00000
20 -11.7095 2.00000
21 -11.4448 2.00000
22 -11.3449 2.00000
23 -11.3281 2.00000
24 -11.2715 2.00000
25 -10.9265 2.00000
26 -10.7461 2.00000
27 -10.6629 2.00000
28 -10.5228 2.00000
29 -10.2704 2.00000
30 -10.2192 2.00000
31 -10.1756 2.00000
32 -9.5019 2.00000
33 -9.2207 2.00000
34 -9.1100 2.00000
35 -7.9007 2.00000
36 -7.4243 2.07076
37 -7.3436 1.97973
38 -7.3215 1.91178
39 -7.0319 0.04224
40 -1.4580 0.00000
41 -0.9465 0.00000
42 0.1150 0.00000
43 0.8255 0.00000
44 1.1040 0.00000
45 1.2159 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9619 2.00000
2 -31.1276 2.00000
3 -31.0180 2.00000
4 -30.4717 2.00000
5 -30.3873 2.00000
6 -30.0128 2.00000
7 -29.2927 2.00000
8 -29.1755 2.00000
9 -26.3601 2.00000
10 -20.9003 2.00000
11 -15.1279 2.00000
12 -14.3145 2.00000
13 -13.7392 2.00000
14 -13.5582 2.00000
15 -13.0517 2.00000
16 -12.6292 2.00000
17 -12.6117 2.00000
18 -12.5319 2.00000
19 -12.1962 2.00000
20 -11.7094 2.00000
21 -11.4424 2.00000
22 -11.3474 2.00000
23 -11.3267 2.00000
24 -11.2709 2.00000
25 -10.9263 2.00000
26 -10.7465 2.00000
27 -10.6646 2.00000
28 -10.5213 2.00000
29 -10.2700 2.00000
30 -10.2213 2.00000
31 -10.1773 2.00000
32 -9.5009 2.00000
33 -9.2199 2.00000
34 -9.1099 2.00000
35 -7.9013 2.00000
36 -7.4240 2.07074
37 -7.3434 1.97914
38 -7.3214 1.91109
39 -7.0324 0.04360
40 -1.4413 0.00000
41 -0.7944 0.00000
42 -0.2959 0.00000
43 0.9871 0.00000
44 1.1822 0.00000
45 1.4308 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9619 2.00000
2 -31.1272 2.00000
3 -31.0182 2.00000
4 -30.4719 2.00000
5 -30.3876 2.00000
6 -30.0127 2.00000
7 -29.2929 2.00000
8 -29.1753 2.00000
9 -26.3601 2.00000
10 -20.9003 2.00000
11 -15.1277 2.00000
12 -14.3139 2.00000
13 -13.7400 2.00000
14 -13.5581 2.00000
15 -13.0522 2.00000
16 -12.6280 2.00000
17 -12.6146 2.00000
18 -12.5295 2.00000
19 -12.1967 2.00000
20 -11.7094 2.00000
21 -11.4447 2.00000
22 -11.3448 2.00000
23 -11.3275 2.00000
24 -11.2713 2.00000
25 -10.9267 2.00000
26 -10.7462 2.00000
27 -10.6629 2.00000
28 -10.5230 2.00000
29 -10.2706 2.00000
30 -10.2194 2.00000
31 -10.1759 2.00000
32 -9.5021 2.00000
33 -9.2205 2.00000
34 -9.1100 2.00000
35 -7.9000 2.00001
36 -7.4244 2.07077
37 -7.3435 1.97928
38 -7.3215 1.91156
39 -7.0315 0.04103
40 -1.4423 0.00000
41 -0.9468 0.00000
42 0.1245 0.00000
43 0.5781 0.00000
44 1.1966 0.00000
45 1.4278 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9619 2.00000
2 -31.1274 2.00000
3 -31.0179 2.00000
4 -30.4714 2.00000
5 -30.3876 2.00000
6 -30.0126 2.00000
7 -29.2929 2.00000
8 -29.1754 2.00000
9 -26.3601 2.00000
10 -20.9003 2.00000
11 -15.1278 2.00000
12 -14.3144 2.00000
13 -13.7392 2.00000
14 -13.5580 2.00000
15 -13.0517 2.00000
16 -12.6293 2.00000
17 -12.6116 2.00000
18 -12.5321 2.00000
19 -12.1963 2.00000
20 -11.7096 2.00000
21 -11.4426 2.00000
22 -11.3472 2.00000
23 -11.3266 2.00000
24 -11.2705 2.00000
25 -10.9263 2.00000
26 -10.7462 2.00000
27 -10.6646 2.00000
28 -10.5211 2.00000
29 -10.2703 2.00000
30 -10.2210 2.00000
31 -10.1772 2.00000
32 -9.5008 2.00000
33 -9.2201 2.00000
34 -9.1098 2.00000
35 -7.9009 2.00000
36 -7.4236 2.07070
37 -7.3437 1.97988
38 -7.3210 1.90991
39 -7.0324 0.04366
40 -1.4544 0.00000
41 -0.7585 0.00000
42 -0.2555 0.00000
43 1.0107 0.00000
44 1.1385 0.00000
45 1.2986 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9619 2.00000
2 -31.1277 2.00000
3 -31.0178 2.00000
4 -30.4714 2.00000
5 -30.3875 2.00000
6 -30.0128 2.00000
7 -29.2927 2.00000
8 -29.1754 2.00000
9 -26.3600 2.00000
10 -20.9003 2.00000
11 -15.1279 2.00000
12 -14.3146 2.00000
13 -13.7391 2.00000
14 -13.5579 2.00000
15 -13.0519 2.00000
16 -12.6291 2.00000
17 -12.6116 2.00000
18 -12.5318 2.00000
19 -12.1963 2.00000
20 -11.7092 2.00000
21 -11.4425 2.00000
22 -11.3472 2.00000
23 -11.3269 2.00000
24 -11.2706 2.00000
25 -10.9265 2.00000
26 -10.7462 2.00000
27 -10.6646 2.00000
28 -10.5211 2.00000
29 -10.2701 2.00000
30 -10.2209 2.00000
31 -10.1772 2.00000
32 -9.5011 2.00000
33 -9.2202 2.00000
34 -9.1097 2.00000
35 -7.9012 2.00000
36 -7.4236 2.07071
37 -7.3432 1.97853
38 -7.3210 1.90977
39 -7.0323 0.04330
40 -1.4406 0.00000
41 -0.7580 0.00000
42 -0.2519 0.00000
43 0.7614 0.00000
44 1.1133 0.00000
45 1.3283 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9618 2.00000
2 -31.1275 2.00000
3 -31.0179 2.00000
4 -30.4715 2.00000
5 -30.3873 2.00000
6 -30.0127 2.00000
7 -29.2927 2.00000
8 -29.1754 2.00000
9 -26.3600 2.00000
10 -20.9003 2.00000
11 -15.1276 2.00000
12 -14.3137 2.00000
13 -13.7399 2.00000
14 -13.5581 2.00000
15 -13.0520 2.00000
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22 -11.3448 2.00000
23 -11.3279 2.00000
24 -11.2714 2.00000
25 -10.9267 2.00000
26 -10.7462 2.00000
27 -10.6630 2.00000
28 -10.5226 2.00000
29 -10.2703 2.00000
30 -10.2192 2.00000
31 -10.1755 2.00000
32 -9.5020 2.00000
33 -9.2204 2.00000
34 -9.1102 2.00000
35 -7.9006 2.00000
36 -7.4242 2.07075
37 -7.3433 1.97879
38 -7.3217 1.91224
39 -7.0317 0.04169
40 -1.4564 0.00000
41 -0.9098 0.00000
42 0.1374 0.00000
43 0.6976 0.00000
44 1.0427 0.00000
45 1.3420 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9609 2.00000
2 -31.1267 2.00000
3 -31.0170 2.00000
4 -30.4704 2.00000
5 -30.3863 2.00000
6 -30.0116 2.00000
7 -29.2917 2.00000
8 -29.1743 2.00000
9 -26.3588 2.00000
10 -20.8999 2.00000
11 -15.1273 2.00000
12 -14.3139 2.00000
13 -13.7383 2.00000
14 -13.5573 2.00000
15 -13.0511 2.00000
16 -12.6284 2.00000
17 -12.6108 2.00000
18 -12.5310 2.00000
19 -12.1954 2.00000
20 -11.7086 2.00000
21 -11.4417 2.00000
22 -11.3462 2.00000
23 -11.3259 2.00000
24 -11.2697 2.00000
25 -10.9253 2.00000
26 -10.7451 2.00000
27 -10.6636 2.00000
28 -10.5202 2.00000
29 -10.2690 2.00000
30 -10.2196 2.00000
31 -10.1761 2.00000
32 -9.5000 2.00000
33 -9.2190 2.00000
34 -9.1085 2.00000
35 -7.8999 2.00001
36 -7.4224 2.07059
37 -7.3421 1.97566
38 -7.3200 1.90605
39 -7.0307 0.03864
40 -1.4505 0.00000
41 -0.7258 0.00000
42 -0.2167 0.00000
43 0.8561 0.00000
44 1.2179 0.00000
45 1.2813 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
19.932 27.818 0.004 -0.001 -0.002 0.007 -0.001 -0.003
27.818 38.829 0.005 -0.001 -0.002 0.010 -0.001 -0.005
0.004 0.005 4.393 -0.001 0.001 8.198 -0.002 0.003
-0.001 -0.001 -0.001 4.396 0.000 -0.002 8.204 0.000
-0.002 -0.002 0.001 0.000 4.396 0.003 0.000 8.203
0.007 0.010 8.198 -0.002 0.003 15.309 -0.003 0.005
-0.001 -0.001 -0.002 8.204 0.000 -0.003 15.319 0.001
-0.003 -0.005 0.003 0.000 8.203 0.005 0.001 15.317
total augmentation occupancy for first ion, spin component: 1
13.567 -7.415 1.244 0.142 -0.503 -0.522 -0.055 0.209
-7.415 4.294 -0.875 -0.101 0.369 0.343 0.035 -0.140
1.244 -0.875 5.493 -0.406 0.747 -1.772 0.171 -0.335
0.142 -0.101 -0.406 6.689 0.079 0.171 -2.315 -0.035
-0.503 0.369 0.747 0.079 6.311 -0.335 -0.035 -2.150
-0.522 0.343 -1.772 0.171 -0.335 0.604 -0.070 0.142
-0.055 0.035 0.171 -2.315 -0.035 -0.070 0.838 0.014
0.209 -0.140 -0.335 -0.035 -2.150 0.142 0.014 0.768
------------------------ 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 398.41924 2850.93319 -1406.65239 -64.91552 -14.15508 -279.82138
Hartree 2173.92772 4637.28473 646.25218 -90.46284 24.70225 -185.10765
E(xc) -407.64437 -408.20903 -408.76511 0.21141 -0.01219 -0.34994
Local -3635.25482 -8603.40169 -328.22695 162.34524 -19.91219 459.12361
n-local -302.69458 -309.76953 -300.97589 -1.63903 -1.85264 0.49486
augment 147.97032 154.42739 150.32348 -0.08495 1.95296 -0.05647
Kinetic 1599.27493 1651.87907 1618.71039 -5.94947 9.34044 5.57986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9229200 -6.7772417 -9.2556556 -0.4951655 0.0635464 -0.1371027
in kB -9.4895681 -10.8583431 -14.8292016 -0.7933430 0.1018126 -0.2196628
external PRESSURE = -11.7257043 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
-----------------------------------------------------------------------------------------------
0.352E+02 -.363E+02 -.267E+01 -.345E+02 0.355E+02 0.269E+01 -.116E+01 0.105E+01 0.339E+00 -.116E-02 0.249E-02 0.888E-04
0.284E+02 0.336E+02 -.164E+02 -.345E+02 -.394E+02 0.160E+02 0.500E+01 0.480E+01 0.615E+00 0.175E-02 -.253E-02 0.108E-03
0.780E+02 0.410E+01 -.724E+02 -.957E+02 -.294E+02 0.849E+02 0.179E+02 0.254E+02 -.121E+02 0.375E-03 -.255E-02 0.170E-03
0.339E+02 -.205E+03 0.341E+03 -.305E+02 0.232E+03 -.386E+03 -.339E+01 -.272E+02 0.443E+02 -.411E-04 0.339E-02 -.168E-02
-.138E+03 -.207E+03 -.314E+03 0.163E+03 0.233E+03 0.350E+03 -.248E+02 -.262E+02 -.365E+02 0.571E-03 0.367E-02 0.168E-02
0.391E+03 -.608E+02 -.109E+03 -.440E+03 0.508E+02 0.123E+03 0.489E+02 0.100E+02 -.141E+02 -.231E-02 0.878E-03 0.754E-03
0.344E+03 -.278E+02 -.239E+03 -.378E+03 0.497E+02 0.264E+03 0.342E+02 -.213E+02 -.256E+02 -.105E-02 -.329E-02 0.582E-03
-.105E+02 0.276E+03 -.315E+03 0.214E+02 -.311E+03 0.349E+03 -.107E+02 0.352E+02 -.343E+02 0.450E-02 0.543E-04 -.166E-02
-.469E+03 -.149E+03 0.933E+02 0.518E+03 0.157E+03 -.107E+03 -.490E+02 -.810E+01 0.139E+02 0.815E-02 -.561E-03 -.206E-02
0.274E+03 0.191E+03 0.330E+03 -.299E+03 -.210E+03 -.367E+03 0.251E+02 0.186E+02 0.371E+02 0.120E-02 -.134E-02 0.331E-04
-.178E+03 0.596E+01 0.354E+03 0.212E+03 0.895E+01 -.382E+03 -.340E+02 -.144E+02 0.269E+02 0.649E-02 -.865E-02 0.240E-02
-.392E+03 0.175E+03 -.503E+02 0.398E+03 -.178E+03 0.516E+02 -.580E+01 0.232E+01 -.110E+01 0.110E-02 -.173E-02 0.430E-03
-----------------------------------------------------------------------------------------------
-.222E+01 -.641E-01 0.544E+00 0.227E-12 0.000E+00 0.171E-12 0.220E+01 0.112E+00 -.557E+00 0.196E-01 -.102E-01 0.838E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07779 7.67054 5.35949 -0.470157 0.266309 0.352158
3.23413 3.69655 5.15086 -1.083280 -1.091135 0.288274
3.89250 6.08255 5.26774 0.200584 0.071651 0.480186
3.17692 8.46854 4.01956 -0.028028 0.236789 -0.613887
3.84284 8.46096 6.48608 0.093349 0.111615 0.265564
1.59025 7.37622 5.77782 -0.143254 0.049206 -0.028296
2.13277 4.50397 5.96959 -0.180487 0.562046 -0.043259
3.56409 2.58479 6.22519 0.216830 -0.112843 -0.065577
5.15845 6.43046 4.89542 0.521086 0.174555 -0.056788
2.40190 3.08512 3.94116 -0.380279 -0.298407 -0.015353
4.42807 4.21929 4.21062 0.470084 0.467337 -0.717022
5.74434 3.14854 5.16917 0.783552 -0.437124 0.153999
-----------------------------------------------------------------------------------
total drift: 0.001191 0.037462 -0.012088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.6158447037 eV
energy without entropy= -58.6518910988 energy(sigma->0) = -58.62786017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.640 0.972 0.518 2.130
2 0.605 0.927 0.533 2.065
3 1.077 1.853 0.028 2.957
4 1.476 3.751 0.007 5.234
5 1.477 3.745 0.006 5.229
6 1.477 3.747 0.006 5.230
7 1.476 3.753 0.006 5.234
8 1.476 3.750 0.006 5.232
9 1.497 3.634 0.015 5.145
10 1.474 3.756 0.006 5.236
11 1.493 3.700 0.007 5.200
12 1.498 3.570 0.001 5.069
--------------------------------------------------
tot 15.66 37.16 1.14 53.96
total amount of memory used by VASP MPI-rank0 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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): 205.140
User time (sec): 203.932
System time (sec): 1.208
Elapsed time (sec): 205.407
Maximum memory used (kb): 915396.
Average memory used (kb): N/A
Minor page faults: 204878
Major page faults: 0
Voluntary context switches: 6908