./iterations/neb0_image03_iter5_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 2024.09.19 23:07:23
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 0.307 0.762 0.540- 4 1.58 5 1.58 6 1.59 3 1.77
2 0.298 0.397 0.537- 10 1.55 7 1.61 8 1.66 3 2.15
3 0.372 0.599 0.524- 9 1.43 1 1.77 2 2.15
4 0.315 0.844 0.405- 1 1.58
5 0.385 0.842 0.652- 1 1.58
6 0.155 0.742 0.583- 1 1.59
7 0.163 0.440 0.614- 2 1.61
8 0.349 0.275 0.637- 2 1.66
9 0.504 0.620 0.475- 3 1.43
10 0.269 0.334 0.399- 2 1.55
11 0.499 0.388 0.391- 12 1.58
12 0.608 0.330 0.490- 11 1.58
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)
0.306860280 0.761894240 0.539967990
0.297742590 0.397118520 0.536805830
0.372303150 0.598524000 0.524319030
0.314817910 0.843849770 0.404611820
0.384502360 0.842153220 0.652421140
0.155447940 0.742212970 0.582977770
0.163327580 0.439524250 0.614286950
0.348780370 0.275201500 0.637199890
0.504448000 0.620074490 0.475370110
0.269380300 0.333688760 0.398536070
0.499159350 0.388115420 0.390748110
0.607633920 0.330394660 0.490026040
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)
0.30686028 0.76189424 0.53996799
0.29774259 0.39711852 0.53680583
0.37230315 0.59852400 0.52431903
0.31481791 0.84384977 0.40461182
0.38450236 0.84215322 0.65242114
0.15544794 0.74221297 0.58297777
0.16332758 0.43952425 0.61428695
0.34878037 0.27520150 0.63719989
0.50444800 0.62007449 0.47537011
0.26938030 0.33368876 0.39853607
0.49915935 0.38811542 0.39074811
0.60763392 0.33039466 0.49002604
position of ions in cartesian coordinates (Angst):
3.06860280 7.61894240 5.39967990
2.97742590 3.97118520 5.36805830
3.72303150 5.98524000 5.24319030
3.14817910 8.43849770 4.04611820
3.84502360 8.42153220 6.52421140
1.55447940 7.42212970 5.82977770
1.63327580 4.39524250 6.14286950
3.48780370 2.75201500 6.37199890
5.04448000 6.20074490 4.75370110
2.69380300 3.33688760 3.98536070
4.99159350 3.88115420 3.90748110
6.07633920 3.30394660 4.90026040
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7960676E+03 (-0.2569165E+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 = 1515.80932720
-Hartree energ DENC = -7032.64486726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.36045165
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00973357
eigenvalues EBANDS = -434.28093141
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.06758239 eV
energy without entropy = 796.05784882 energy(sigma->0) = 796.06433787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6877647E+03 (-0.6712270E+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 = 1515.80932720
-Hartree energ DENC = -7032.64486726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.36045165
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00015301
eigenvalues EBANDS = -1122.03578448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.30284275 eV
energy without entropy = 108.30299576 energy(sigma->0) = 108.30289375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1658974E+03 (-0.1650699E+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 = 1515.80932720
-Hartree energ DENC = -7032.64486726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.36045165
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00595211
eigenvalues EBANDS = -1287.93926371
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.59453136 eV
energy without entropy = -57.60048348 energy(sigma->0) = -57.59651540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5426806E+01 (-0.5399142E+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 = 1515.80932720
-Hartree energ DENC = -7032.64486726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.36045165
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159910
eigenvalues EBANDS = -1293.37171653
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.02133719 eV
energy without entropy = -63.03293629 energy(sigma->0) = -63.02520356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.7017226E-01 (-0.7007908E-01)
number of electron 75.9999958 magnetization
augmentation part 11.8427851 magnetization
Broyden mixing:
rms(total) = 0.19758E+01 rms(broyden)= 0.19677E+01
rms(prec ) = 0.22919E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7032.64486726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.36045165
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1293.44188602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.09150945 eV
energy without entropy = -63.10310578 energy(sigma->0) = -63.09537490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.3085487E+01 (-0.4118214E+01)
number of electron 76.0000079 magnetization
augmentation part 11.4906483 magnetization
Broyden mixing:
rms(total) = 0.18268E+01 rms(broyden)= 0.18199E+01
rms(prec ) = 0.25778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5581
0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7118.92338023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14391304
PAW double counting = 6363.46087284 -6377.46056578
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -1207.78029001
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.00602199 eV
energy without entropy = -60.01761915 energy(sigma->0) = -60.00988771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.5502541E+00 (-0.7569828E+01)
number of electron 75.9999971 magnetization
augmentation part 11.0308603 magnetization
Broyden mixing:
rms(total) = 0.10653E+01 rms(broyden)= 0.10554E+01
rms(prec ) = 0.12583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
1.3484 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7134.65930828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15786965
PAW double counting = 6782.99787164 -6797.14057019
entropy T*S EENTRO = 0.02307531
eigenvalues EBANDS = -1192.37653699
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45576788 eV
energy without entropy = -59.47884319 energy(sigma->0) = -59.46345965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.6484780E+00 (-0.8507593E-01)
number of electron 75.9999968 magnetization
augmentation part 11.0174382 magnetization
Broyden mixing:
rms(total) = 0.71005E+00 rms(broyden)= 0.70949E+00
rms(prec ) = 0.91336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
0.3485 0.9962 1.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7138.42658479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50728417
PAW double counting = 7725.85925264 -7738.85578788
entropy T*S EENTRO = 0.03085717
eigenvalues EBANDS = -1189.46414212
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80728983 eV
energy without entropy = -58.83814700 energy(sigma->0) = -58.81757555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.7162862E+00 (-0.2185041E+00)
number of electron 75.9999974 magnetization
augmentation part 11.0481433 magnetization
Broyden mixing:
rms(total) = 0.36388E+00 rms(broyden)= 0.36360E+00
rms(prec ) = 0.50404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
2.1079 0.9738 0.3377 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7139.40789642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68764522
PAW double counting = 8442.44475234 -8454.46679772
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1188.90213448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.09100368 eV
energy without entropy = -58.10260008 energy(sigma->0) = -58.09486915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1406880E+00 (-0.1488772E-01)
number of electron 75.9999974 magnetization
augmentation part 11.0529831 magnetization
Broyden mixing:
rms(total) = 0.29299E+00 rms(broyden)= 0.29294E+00
rms(prec ) = 0.41573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.0799 0.3438 0.9518 0.8316 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7139.47362922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69251172
PAW double counting = 8492.36419087 -8504.29787347
entropy T*S EENTRO = 0.01267562
eigenvalues EBANDS = -1188.79002222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.95031571 eV
energy without entropy = -57.96299133 energy(sigma->0) = -57.95454092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1007474E+00 (-0.4971720E-02)
number of electron 75.9999975 magnetization
augmentation part 11.0605521 magnetization
Broyden mixing:
rms(total) = 0.24630E+00 rms(broyden)= 0.24629E+00
rms(prec ) = 0.35495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.5109 2.5109 1.1117 1.0000 0.3424 0.5686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7139.15858488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66963638
PAW double counting = 8470.85695073 -8482.77201900
entropy T*S EENTRO = 0.02758221
eigenvalues EBANDS = -1189.01496469
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.84956828 eV
energy without entropy = -57.87715049 energy(sigma->0) = -57.85876235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1393168E+01 (-0.1629038E+01)
number of electron 76.0000081 magnetization
augmentation part 11.4205842 magnetization
Broyden mixing:
rms(total) = 0.16617E+01 rms(broyden)= 0.16520E+01
rms(prec ) = 0.24003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
2.3518 2.3518 1.0583 1.0583 0.3434 0.5690 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7139.06209501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63815920
PAW double counting = 8400.49468904 -8412.39213672
entropy T*S EENTRO = 0.01163808
eigenvalues EBANDS = -1190.47482160
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24273603 eV
energy without entropy = -59.25437411 energy(sigma->0) = -59.24661539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) : 0.1427635E+01 (-0.2164076E-01)
number of electron 76.0000057 magnetization
augmentation part 11.3375310 magnetization
Broyden mixing:
rms(total) = 0.12173E+01 rms(broyden)= 0.12172E+01
rms(prec ) = 0.17725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.3067 2.3067 1.0211 1.0211 0.5879 0.3416 0.3819 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7139.92540903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84368328
PAW double counting = 8401.70285059 -8413.62719497
entropy T*S EENTRO = -0.06105424
eigenvalues EBANDS = -1188.28980714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.81510054 eV
energy without entropy = -57.75404630 energy(sigma->0) = -57.79474913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1754361E+00 (-0.4695062E+00)
number of electron 75.9999972 magnetization
augmentation part 11.0546990 magnetization
Broyden mixing:
rms(total) = 0.32260E+00 rms(broyden)= 0.28809E+00
rms(prec ) = 0.41884E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
2.4485 1.7075 1.1700 0.9581 0.9581 0.5829 0.3418 0.4178 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7140.62158909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87974978
PAW double counting = 8412.59395327 -8424.51181712
entropy T*S EENTRO = 0.04096811
eigenvalues EBANDS = -1187.56276032
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.63966439 eV
energy without entropy = -57.68063250 energy(sigma->0) = -57.65332043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2316913E+00 (-0.3081485E-02)
number of electron 75.9999978 magnetization
augmentation part 11.0743594 magnetization
Broyden mixing:
rms(total) = 0.16962E+00 rms(broyden)= 0.16869E+00
rms(prec ) = 0.24495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
2.3747 1.9780 1.1217 1.1217 0.9885 0.7467 0.6065 0.3417 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.11444778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75914177
PAW double counting = 8443.19608770 -8455.08549499
entropy T*S EENTRO = 0.00407831
eigenvalues EBANDS = -1187.17255167
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.87135567 eV
energy without entropy = -57.87543398 energy(sigma->0) = -57.87271510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1396869E-01 (-0.7666524E-03)
number of electron 75.9999985 magnetization
augmentation part 11.0938034 magnetization
Broyden mixing:
rms(total) = 0.57134E-01 rms(broyden)= 0.56729E-01
rms(prec ) = 0.83411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
2.4411 1.9901 1.3067 1.3067 0.9427 0.9427 0.9052 0.3417 0.5940 0.4096
0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.20914662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76311499
PAW double counting = 8439.41411132 -8451.30266210
entropy T*S EENTRO = -0.02314500
eigenvalues EBANDS = -1187.04149054
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.85738697 eV
energy without entropy = -57.83424198 energy(sigma->0) = -57.84967197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.7239459E-02 (-0.1104226E-03)
number of electron 75.9999982 magnetization
augmentation part 11.0858441 magnetization
Broyden mixing:
rms(total) = 0.10286E+00 rms(broyden)= 0.10282E+00
rms(prec ) = 0.15037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
2.4918 2.3007 1.3254 1.3254 1.1600 1.1600 0.9853 0.7786 0.5980 0.3417
0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.29226046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75995104
PAW double counting = 8435.69483422 -8447.58216731
entropy T*S EENTRO = -0.01212370
eigenvalues EBANDS = -1186.97469120
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86462643 eV
energy without entropy = -57.85250273 energy(sigma->0) = -57.86058520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.2754133E-02 (-0.4878633E-04)
number of electron 75.9999984 magnetization
augmentation part 11.0912657 magnetization
Broyden mixing:
rms(total) = 0.72628E-01 rms(broyden)= 0.72590E-01
rms(prec ) = 0.10585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
2.6832 2.4241 1.4162 1.4162 1.1801 1.1801 0.8834 0.8834 0.8798 0.5947
0.3417 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.52363827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76725348
PAW double counting = 8433.18630043 -8445.07552571
entropy T*S EENTRO = -0.01953757
eigenvalues EBANDS = -1186.73855564
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86187230 eV
energy without entropy = -57.84233473 energy(sigma->0) = -57.85535978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.9725577E-03 (-0.2540248E-03)
number of electron 75.9999988 magnetization
augmentation part 11.1059947 magnetization
Broyden mixing:
rms(total) = 0.11540E-01 rms(broyden)= 0.81272E-02
rms(prec ) = 0.11827E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.8584 2.4782 2.0192 1.2871 1.2871 1.0992 0.9350 0.9350 0.8422 0.8422
0.5956 0.3417 0.4087 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.58624140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76576138
PAW double counting = 8432.48988868 -8444.37908732
entropy T*S EENTRO = -0.03708269
eigenvalues EBANDS = -1186.65791449
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86284486 eV
energy without entropy = -57.82576217 energy(sigma->0) = -57.85048396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.3946156E-02 (-0.3230810E-04)
number of electron 75.9999989 magnetization
augmentation part 11.1098962 magnetization
Broyden mixing:
rms(total) = 0.29155E-01 rms(broyden)= 0.28932E-01
rms(prec ) = 0.42030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.6155 2.5201 2.5201 1.4376 1.4376 1.0045 1.0045 0.4087 0.4087 0.3417
1.0378 0.9005 0.9005 0.7701 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.59766622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76285246
PAW double counting = 8433.17889606 -8445.06627965
entropy T*S EENTRO = -0.04119273
eigenvalues EBANDS = -1186.64523192
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86679101 eV
energy without entropy = -57.82559829 energy(sigma->0) = -57.85306010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) : 0.2246127E-03 (-0.4942932E-05)
number of electron 75.9999989 magnetization
augmentation part 11.1086250 magnetization
Broyden mixing:
rms(total) = 0.21340E-01 rms(broyden)= 0.21340E-01
rms(prec ) = 0.31088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
3.8098 2.5558 2.5558 1.7528 1.2229 1.2229 1.2996 0.9839 0.9839 0.4087
0.4087 0.3417 0.9038 0.9038 0.8015 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.60062525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76180186
PAW double counting = 8434.18934464 -8446.07544234
entropy T*S EENTRO = -0.03974551
eigenvalues EBANDS = -1186.64373079
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86656640 eV
energy without entropy = -57.82682089 energy(sigma->0) = -57.85331790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.5987446E-05 (-0.1185385E-04)
number of electron 75.9999988 magnetization
augmentation part 11.1059275 magnetization
Broyden mixing:
rms(total) = 0.62199E-02 rms(broyden)= 0.60514E-02
rms(prec ) = 0.89334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
4.4760 2.4704 2.4704 1.9994 1.4031 1.4031 1.0557 1.0557 0.4087 0.4087
0.3417 1.1330 0.9063 0.9063 0.9662 0.7788 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.61461102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76135469
PAW double counting = 8434.09700809 -8445.98287497
entropy T*S EENTRO = -0.03676892
eigenvalues EBANDS = -1186.63251123
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86657239 eV
energy without entropy = -57.82980346 energy(sigma->0) = -57.85431608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3257373E-03 (-0.1331355E-05)
number of electron 75.9999988 magnetization
augmentation part 11.1050945 magnetization
Broyden mixing:
rms(total) = 0.20790E-02 rms(broyden)= 0.19574E-02
rms(prec ) = 0.28820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
4.6836 2.4951 2.4951 1.5358 1.5358 1.5852 1.1067 1.1067 0.4087 0.4087
0.3417 1.1011 1.1011 0.9649 0.9649 0.5957 0.7725 0.7725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.62631046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76151315
PAW double counting = 8434.19234704 -8446.07810792
entropy T*S EENTRO = -0.03590115
eigenvalues EBANDS = -1186.62226977
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86689812 eV
energy without entropy = -57.83099697 energy(sigma->0) = -57.85493107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.8789876E-04 (-0.1226722E-05)
number of electron 75.9999988 magnetization
augmentation part 11.1041120 magnetization
Broyden mixing:
rms(total) = 0.31936E-02 rms(broyden)= 0.31302E-02
rms(prec ) = 0.45590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
5.2896 2.5004 2.2541 2.2541 1.5713 1.5713 1.0615 1.0615 1.1973 1.1973
0.4087 0.4087 0.3417 1.0620 0.9003 0.9003 0.8800 0.8062 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.63750447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76192807
PAW double counting = 8434.28661919 -8446.17262455
entropy T*S EENTRO = -0.03484379
eigenvalues EBANDS = -1186.61239145
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86698602 eV
energy without entropy = -57.83214223 energy(sigma->0) = -57.85537143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1745594E-04 (-0.1234411E-05)
number of electron 75.9999988 magnetization
augmentation part 11.1050883 magnetization
Broyden mixing:
rms(total) = 0.22515E-02 rms(broyden)= 0.22163E-02
rms(prec ) = 0.32645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
5.9339 2.7572 2.5046 2.5046 1.6625 1.6625 0.4087 0.4087 0.3417 1.1960
1.1960 1.0873 1.0873 1.0196 1.0196 0.5957 1.0044 0.8649 0.8649 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.64175716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76204485
PAW double counting = 8434.15732990 -8446.04373279
entropy T*S EENTRO = -0.03595294
eigenvalues EBANDS = -1186.60676632
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86700348 eV
energy without entropy = -57.83105054 energy(sigma->0) = -57.85501917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.1523636E-04 (-0.2060816E-06)
number of electron 75.9999988 magnetization
augmentation part 11.1048175 magnetization
Broyden mixing:
rms(total) = 0.77659E-03 rms(broyden)= 0.77370E-03
rms(prec ) = 0.11319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
6.4553 3.0428 2.3809 2.3809 1.5580 1.5580 1.4168 1.4168 0.4087 0.4087
1.0979 1.0979 0.3417 1.0478 1.0478 0.5957 0.8342 0.8342 0.8858 0.8858
0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.63994186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76186042
PAW double counting = 8434.07730833 -8445.96382222
entropy T*S EENTRO = -0.03564211
eigenvalues EBANDS = -1186.60861226
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86701872 eV
energy without entropy = -57.83137661 energy(sigma->0) = -57.85513801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1019889E-04 (-0.3715323E-06)
number of electron 75.9999988 magnetization
augmentation part 11.1042698 magnetization
Broyden mixing:
rms(total) = 0.21926E-02 rms(broyden)= 0.21720E-02
rms(prec ) = 0.31746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
6.9520 3.2249 2.5122 2.2061 2.2061 1.7043 1.3691 1.3691 0.4087 0.4087
0.3417 1.1378 1.1378 0.9874 0.9874 0.5957 1.0358 1.0358 0.9859 0.8721
0.8721 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.63961862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76185453
PAW double counting = 8434.09300017 -8445.97956612
entropy T*S EENTRO = -0.03503132
eigenvalues EBANDS = -1186.60949854
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86702891 eV
energy without entropy = -57.83199760 energy(sigma->0) = -57.85535181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.7652925E-06 (-0.9085188E-07)
number of electron 75.9999988 magnetization
augmentation part 11.1042698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1515.80932720
-Hartree energ DENC = -7141.63917779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76182463
PAW double counting = 8434.09777791 -8445.98435155
entropy T*S EENTRO = -0.03529971
eigenvalues EBANDS = -1186.60963415
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.86702968 eV
energy without entropy = -57.83172997 energy(sigma->0) = -57.85526311
--------------------------------------------------------------------------------------------------------
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 -95.9153 2 -96.7795 3 -75.6041 4 -85.9094 5 -85.8271
6 -85.8532 7 -85.8457 8 -85.6278 9 -86.5119 10 -86.4117
11 -86.3785 12 -85.9199
E-fermi : -6.3100 XC(G=0): -2.2287 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -30.5755 2.00000
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44 0.8797 0.00000
45 1.3582 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -30.8707 2.00000
3 -30.5773 2.00000
4 -30.4756 2.00000
5 -29.9833 2.00000
6 -29.8427 2.00000
7 -29.7952 2.00000
8 -29.3997 2.00000
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10 -20.0776 2.00000
11 -14.5146 2.00000
12 -14.1351 2.00000
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14 -12.9877 2.00000
15 -12.5449 2.00000
16 -12.4057 2.00000
17 -12.2158 2.00000
18 -12.1298 2.00000
19 -12.0852 2.00000
20 -11.3887 2.00000
21 -11.1641 2.00000
22 -11.0020 2.00000
23 -10.8373 2.00000
24 -10.7527 2.00000
25 -10.7291 2.00000
26 -10.6773 2.00000
27 -10.5767 2.00000
28 -10.3070 2.00000
29 -10.1436 2.00000
30 -10.1265 2.00000
31 -10.0569 2.00000
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35 -8.5994 2.00000
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37 -8.1535 2.00000
38 -6.4183 1.78429
39 -6.2027 0.22123
40 -2.7756 -0.00000
41 -1.8592 -0.00000
42 -0.0603 0.00000
43 0.6622 0.00000
44 0.9931 0.00000
45 1.0407 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -30.9949 2.00000
2 -30.8706 2.00000
3 -30.5769 2.00000
4 -30.4756 2.00000
5 -29.9835 2.00000
6 -29.8431 2.00000
7 -29.7951 2.00000
8 -29.3993 2.00000
9 -26.8979 2.00000
10 -20.0776 2.00000
11 -14.5164 2.00000
12 -14.1336 2.00000
13 -13.0983 2.00000
14 -12.9872 2.00000
15 -12.5457 2.00000
16 -12.4048 2.00000
17 -12.2119 2.00000
18 -12.1349 2.00000
19 -12.0852 2.00000
20 -11.3889 2.00000
21 -11.1625 2.00000
22 -10.9968 2.00000
23 -10.8413 2.00000
24 -10.7526 2.00000
25 -10.7281 2.00000
26 -10.6793 2.00000
27 -10.5758 2.00000
28 -10.3079 2.00000
29 -10.1443 2.00000
30 -10.1264 2.00000
31 -10.0563 2.00000
32 -9.8344 2.00000
33 -9.7054 2.00000
34 -9.4899 2.00000
35 -8.6019 2.00000
36 -8.3460 2.00000
37 -8.1537 2.00000
38 -6.4179 1.78197
39 -6.2027 0.22096
40 -2.7512 -0.00000
41 -1.8492 -0.00000
42 -0.1815 0.00000
43 0.4824 0.00000
44 0.8979 0.00000
45 1.5465 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -30.9950 2.00000
2 -30.8706 2.00000
3 -30.5770 2.00000
4 -30.4751 2.00000
5 -29.9834 2.00000
6 -29.8432 2.00000
7 -29.7953 2.00000
8 -29.3997 2.00000
9 -26.8977 2.00000
10 -20.0776 2.00000
11 -14.5147 2.00000
12 -14.1349 2.00000
13 -13.0980 2.00000
14 -12.9878 2.00000
15 -12.5448 2.00000
16 -12.4057 2.00000
17 -12.2158 2.00000
18 -12.1300 2.00000
19 -12.0855 2.00000
20 -11.3891 2.00000
21 -11.1641 2.00000
22 -11.0019 2.00000
23 -10.8370 2.00000
24 -10.7525 2.00000
25 -10.7287 2.00000
26 -10.6773 2.00000
27 -10.5767 2.00000
28 -10.3069 2.00000
29 -10.1438 2.00000
30 -10.1266 2.00000
31 -10.0567 2.00000
32 -9.8334 2.00000
33 -9.7055 2.00000
34 -9.4904 2.00000
35 -8.5997 2.00000
36 -8.3455 2.00000
37 -8.1531 2.00000
38 -6.4188 1.78686
39 -6.2028 0.22162
40 -2.7754 -0.00000
41 -1.8515 -0.00000
42 -0.0525 0.00000
43 0.5545 0.00000
44 0.9248 0.00000
45 1.1836 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -30.9947 2.00000
2 -30.8707 2.00000
3 -30.5766 2.00000
4 -30.4753 2.00000
5 -29.9833 2.00000
6 -29.8427 2.00000
7 -29.7953 2.00000
8 -29.3996 2.00000
9 -26.8982 2.00000
10 -20.0776 2.00000
11 -14.5164 2.00000
12 -14.1335 2.00000
13 -13.0984 2.00000
14 -12.9874 2.00000
15 -12.5454 2.00000
16 -12.4047 2.00000
17 -12.2118 2.00000
18 -12.1346 2.00000
19 -12.0852 2.00000
20 -11.3885 2.00000
21 -11.1627 2.00000
22 -10.9965 2.00000
23 -10.8412 2.00000
24 -10.7527 2.00000
25 -10.7282 2.00000
26 -10.6791 2.00000
27 -10.5756 2.00000
28 -10.3078 2.00000
29 -10.1443 2.00000
30 -10.1259 2.00000
31 -10.0561 2.00000
32 -9.8343 2.00000
33 -9.7055 2.00000
34 -9.4894 2.00000
35 -8.6018 2.00000
36 -8.3461 2.00000
37 -8.1540 2.00000
38 -6.4175 1.78015
39 -6.2020 0.21762
40 -2.7496 -0.00000
41 -1.8564 -0.00000
42 -0.1199 0.00000
43 0.5823 0.00000
44 0.9620 0.00000
45 1.1435 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -30.9949 2.00000
2 -30.8707 2.00000
3 -30.5768 2.00000
4 -30.4755 2.00000
5 -29.9832 2.00000
6 -29.8428 2.00000
7 -29.7951 2.00000
8 -29.3993 2.00000
9 -26.8979 2.00000
10 -20.0776 2.00000
11 -14.5165 2.00000
12 -14.1334 2.00000
13 -13.0981 2.00000
14 -12.9873 2.00000
15 -12.5456 2.00000
16 -12.4045 2.00000
17 -12.2118 2.00000
18 -12.1347 2.00000
19 -12.0851 2.00000
20 -11.3887 2.00000
21 -11.1627 2.00000
22 -10.9967 2.00000
23 -10.8413 2.00000
24 -10.7528 2.00000
25 -10.7283 2.00000
26 -10.6792 2.00000
27 -10.5758 2.00000
28 -10.3076 2.00000
29 -10.1444 2.00000
30 -10.1261 2.00000
31 -10.0562 2.00000
32 -9.8340 2.00000
33 -9.7054 2.00000
34 -9.4896 2.00000
35 -8.6019 2.00000
36 -8.3460 2.00000
37 -8.1538 2.00000
38 -6.4177 1.78085
39 -6.2024 0.21957
40 -2.7497 -0.00000
41 -1.8491 -0.00000
42 -0.1124 0.00000
43 0.5781 0.00000
44 0.8356 0.00000
45 1.0532 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -30.9948 2.00000
2 -30.8710 2.00000
3 -30.5770 2.00000
4 -30.4753 2.00000
5 -29.9831 2.00000
6 -29.8429 2.00000
7 -29.7951 2.00000
8 -29.3996 2.00000
9 -26.8974 2.00000
10 -20.0776 2.00000
11 -14.5147 2.00000
12 -14.1349 2.00000
13 -13.0978 2.00000
14 -12.9877 2.00000
15 -12.5447 2.00000
16 -12.4056 2.00000
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18 -12.1297 2.00000
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20 -11.3889 2.00000
21 -11.1639 2.00000
22 -11.0019 2.00000
23 -10.8368 2.00000
24 -10.7525 2.00000
25 -10.7292 2.00000
26 -10.6776 2.00000
27 -10.5768 2.00000
28 -10.3067 2.00000
29 -10.1436 2.00000
30 -10.1268 2.00000
31 -10.0567 2.00000
32 -9.8337 2.00000
33 -9.7052 2.00000
34 -9.4901 2.00000
35 -8.5998 2.00000
36 -8.3449 2.00000
37 -8.1534 2.00000
38 -6.4189 1.78724
39 -6.2036 0.22543
40 -2.7734 -0.00000
41 -1.8586 -0.00000
42 0.0217 0.00000
43 0.6266 0.00000
44 0.9273 0.00000
45 1.2432 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -30.9940 2.00000
2 -30.8698 2.00000
3 -30.5757 2.00000
4 -30.4744 2.00000
5 -29.9821 2.00000
6 -29.8417 2.00000
7 -29.7940 2.00000
8 -29.3985 2.00000
9 -26.8964 2.00000
10 -20.0773 2.00000
11 -14.5159 2.00000
12 -14.1329 2.00000
13 -13.0971 2.00000
14 -12.9865 2.00000
15 -12.5448 2.00000
16 -12.4040 2.00000
17 -12.2110 2.00000
18 -12.1339 2.00000
19 -12.0843 2.00000
20 -11.3875 2.00000
21 -11.1618 2.00000
22 -10.9954 2.00000
23 -10.8404 2.00000
24 -10.7518 2.00000
25 -10.7272 2.00000
26 -10.6787 2.00000
27 -10.5749 2.00000
28 -10.3068 2.00000
29 -10.1434 2.00000
30 -10.1251 2.00000
31 -10.0548 2.00000
32 -9.8332 2.00000
33 -9.7041 2.00000
34 -9.4882 2.00000
35 -8.6004 2.00000
36 -8.3444 2.00000
37 -8.1520 2.00000
38 -6.4165 1.77488
39 -6.2005 0.21011
40 -2.7472 -0.00000
41 -1.8541 -0.00000
42 -0.0586 0.00000
43 0.6166 0.00000
44 1.0111 0.00000
45 1.1570 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
19.866 27.727 0.005 -0.002 0.002 0.010 -0.003 0.004
27.727 38.701 0.007 -0.002 0.003 0.014 -0.004 0.005
0.005 0.007 4.378 -0.000 0.001 8.170 -0.001 0.002
-0.002 -0.002 -0.000 4.381 -0.000 -0.001 8.175 -0.001
0.002 0.003 0.001 -0.000 4.382 0.002 -0.001 8.177
0.010 0.014 8.170 -0.001 0.002 15.256 -0.001 0.004
-0.003 -0.004 -0.001 8.175 -0.001 -0.001 15.264 -0.002
0.004 0.005 0.002 -0.001 8.177 0.004 -0.002 15.268
total augmentation occupancy for first ion, spin component: 1
12.706 -6.844 1.128 0.216 -0.617 -0.498 -0.093 0.271
-6.844 3.899 -0.793 -0.140 0.413 0.336 0.058 -0.174
1.128 -0.793 5.427 -0.210 0.589 -1.744 0.092 -0.263
0.216 -0.140 -0.210 6.235 0.101 0.092 -2.131 -0.038
-0.617 0.413 0.589 0.101 5.931 -0.263 -0.038 -2.013
-0.498 0.336 -1.744 0.092 -0.263 0.586 -0.039 0.114
-0.093 0.058 0.092 -2.131 -0.038 -0.039 0.764 0.015
0.271 -0.174 -0.263 -0.038 -2.013 0.114 0.015 0.715
------------------------ 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 549.62689 2217.64476 -1251.46701 -267.46787 19.26864 -417.31563
Hartree 2330.11289 4065.99874 745.51929 -206.78387 38.02542 -341.85497
E(xc) -405.96606 -406.54893 -406.82543 0.03027 -0.12309 -0.29476
Local -3939.15370 -7403.48379 -584.25731 466.54638 -70.52915 764.79589
n-local -304.14950 -309.37093 -305.18870 -3.04648 -1.90675 2.59790
augment 146.55220 155.25367 149.64213 1.85390 2.81852 -2.63289
Kinetic 1590.81429 1639.46384 1619.66308 7.50985 15.68172 -4.10162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0843727 -20.9640107 -12.8353210 -1.3578096 3.2353169 1.1939151
in kB -19.3613080 -33.5880627 -20.5644604 -2.1754517 5.1835514 1.9128637
external PRESSURE = -24.5046104 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
-----------------------------------------------------------------------------------------------
0.165E+02 -.328E+02 -.668E+01 -.174E+02 0.320E+02 0.727E+01 0.759E+00 0.169E+00 -.368E+00 -.311E-02 0.736E-02 0.508E-03
-.787E+00 -.225E+02 -.370E+02 -.706E+01 0.172E+02 0.371E+02 0.872E+01 0.661E+01 0.236E+01 0.234E-02 -.757E-02 -.219E-02
0.803E+02 0.242E+02 -.659E+02 -.953E+02 -.318E+02 0.737E+02 0.144E+02 0.544E+01 -.774E+01 0.477E-03 -.632E-02 -.208E-02
0.281E+02 -.210E+03 0.327E+03 -.257E+02 0.236E+03 -.369E+03 -.236E+01 -.262E+02 0.429E+02 -.120E-02 0.884E-02 -.404E-02
-.153E+03 -.200E+03 -.300E+03 0.177E+03 0.225E+03 0.336E+03 -.245E+02 -.254E+02 -.358E+02 0.743E-03 0.917E-02 0.364E-02
0.373E+03 -.759E+02 -.111E+03 -.421E+03 0.699E+02 0.125E+03 0.478E+02 0.610E+01 -.138E+02 -.793E-02 0.418E-02 0.190E-02
0.341E+03 0.120E+02 -.199E+03 -.381E+03 -.399E+00 0.223E+03 0.405E+02 -.114E+02 -.244E+02 -.488E-02 -.620E-02 0.121E-02
-.472E+02 0.240E+03 -.290E+03 0.597E+02 -.273E+03 0.317E+03 -.124E+02 0.348E+02 -.281E+02 0.540E-02 -.265E-02 -.371E-02
-.399E+03 -.143E+03 0.108E+03 0.441E+03 0.147E+03 -.124E+03 -.428E+02 -.377E+01 0.159E+02 0.217E-01 -.810E-02 -.102E-01
0.215E+03 0.175E+03 0.333E+03 -.224E+03 -.198E+03 -.381E+03 0.830E+01 0.227E+02 0.471E+02 0.801E-02 -.446E-02 -.270E-02
-.960E+02 0.358E+02 0.358E+03 0.880E+02 -.300E+02 -.376E+03 0.852E+01 -.636E+01 0.184E+02 0.209E-01 -.175E-01 0.107E-01
-.390E+03 0.186E+03 -.121E+03 0.405E+03 -.194E+03 0.133E+03 -.156E+02 0.829E+01 -.126E+02 -.122E-01 0.379E-02 -.151E-01
-----------------------------------------------------------------------------------------------
-.314E+02 -.109E+02 -.379E+01 0.171E-12 0.000E+00 0.568E-13 0.314E+02 0.110E+02 0.382E+01 0.303E-01 -.194E-01 -.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06860 7.61894 5.39968 -0.209881 -0.613111 0.225345
2.97743 3.97119 5.36806 0.873253 1.250515 2.409205
3.72303 5.98524 5.24319 -0.628425 -2.148011 0.059955
3.14818 8.43850 4.04612 0.086031 -0.105812 0.059986
3.84502 8.42153 6.52421 0.019710 -0.023554 -0.124668
1.55448 7.42213 5.82978 0.069135 0.054907 -0.052652
1.63328 4.39524 6.14287 0.494165 0.176632 -0.642236
3.48780 2.75202 6.37200 0.110551 1.927460 -1.382665
5.04448 6.20074 4.75370 -0.302947 -0.025198 0.272443
2.69380 3.33689 3.98536 -0.805018 -0.226631 -1.082957
4.99159 3.88115 3.90748 0.561838 -0.526100 0.681852
6.07634 3.30395 4.90026 -0.268410 0.258903 -0.423607
-----------------------------------------------------------------------------------
total drift: 0.006331 0.010423 0.007076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.8670296801 eV
energy without entropy= -57.8317299693 energy(sigma->0) = -57.85526311
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.623 0.940 0.498 2.061
2 0.608 0.827 0.410 1.846
3 0.996 1.954 0.020 2.970
4 1.476 3.745 0.006 5.227
5 1.476 3.746 0.006 5.227
6 1.475 3.747 0.006 5.228
7 1.477 3.735 0.006 5.218
8 1.479 3.710 0.005 5.194
9 1.494 3.635 0.011 5.139
10 1.479 3.754 0.007 5.240
11 1.508 3.543 0.005 5.056
12 1.509 3.525 0.005 5.039
--------------------------------------------------
tot 15.60 36.86 0.98 53.44
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 203.676
User time (sec): 202.632
System time (sec): 1.044
Elapsed time (sec): 204.209
Maximum memory used (kb): 921176.
Average memory used (kb): N/A
Minor page faults: 199899
Major page faults: 0
Voluntary context switches: 5204