./iterations/neb0_image03_iter11_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 23:28:20
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 0.760 0.540- 6 1.58 5 1.59 4 1.60 3 1.82
2 0.303 0.402 0.542- 7 1.59 8 1.60 10 1.67 3 2.01
3 0.371 0.590 0.524- 9 1.45 1 1.82 2 2.01
4 0.315 0.844 0.405- 1 1.60
5 0.385 0.843 0.652- 1 1.59
6 0.156 0.742 0.582- 1 1.58
7 0.166 0.441 0.613- 2 1.59
8 0.349 0.278 0.633- 2 1.60
9 0.504 0.622 0.476- 3 1.45
10 0.266 0.332 0.395- 2 1.67
11 0.499 0.390 0.394- 12 1.53
12 0.603 0.331 0.490- 11 1.53
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)
0.306976690 0.759577820 0.540316090
0.302779310 0.401500770 0.542188680
0.371187400 0.589926960 0.524409250
0.315359890 0.843795260 0.404731730
0.384613080 0.842710600 0.651776400
0.155968900 0.741872960 0.582395590
0.165550720 0.440718240 0.612827480
0.349357670 0.277797320 0.633135380
0.504309790 0.621895520 0.476472360
0.266101200 0.332056440 0.394980630
0.498876920 0.389876740 0.394205880
0.603322150 0.331023150 0.489831270
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)
0.30697669 0.75957782 0.54031609
0.30277931 0.40150077 0.54218868
0.37118740 0.58992696 0.52440925
0.31535989 0.84379526 0.40473173
0.38461308 0.84271060 0.65177640
0.15596890 0.74187296 0.58239559
0.16555072 0.44071824 0.61282748
0.34935767 0.27779732 0.63313538
0.50430979 0.62189552 0.47647236
0.26610120 0.33205644 0.39498063
0.49887692 0.38987674 0.39420588
0.60332215 0.33102315 0.48983127
position of ions in cartesian coordinates (Angst):
3.06976690 7.59577820 5.40316090
3.02779310 4.01500770 5.42188680
3.71187400 5.89926960 5.24409250
3.15359890 8.43795260 4.04731730
3.84613080 8.42710600 6.51776400
1.55968900 7.41872960 5.82395590
1.65550720 4.40718240 6.12827480
3.49357670 2.77797320 6.33135380
5.04309790 6.21895520 4.76472360
2.66101200 3.32056440 3.94980630
4.98876920 3.89876740 3.94205880
6.03322150 3.31023150 4.89831270
--------------------------------------------------------------------------------------------------------
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 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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 2294
Maximum index for augmentation-charges 4058 (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) : 0.7954935E+03 (-0.2567331E+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 = 1556.18115406
-Hartree energ DENC = -7075.99251147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.38447054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00846274
eigenvalues EBANDS = -431.90197641
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.49346811 eV
energy without entropy = 795.48500538 energy(sigma->0) = 795.49064720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1147
total energy-change (2. order) :-0.6885596E+03 (-0.6724581E+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 = 1556.18115406
-Hartree energ DENC = -7075.99251147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.38447054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00124061
eigenvalues EBANDS = -1120.45186130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.93387987 eV
energy without entropy = 106.93512049 energy(sigma->0) = 106.93429341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1649243E+03 (-0.1628905E+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 = 1556.18115406
-Hartree energ DENC = -7075.99251147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.38447054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00152958
eigenvalues EBANDS = -1285.37894250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.99043112 eV
energy without entropy = -57.99196070 energy(sigma->0) = -57.99094098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5412179E+01 (-0.5389423E+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 = 1556.18115406
-Hartree energ DENC = -7075.99251147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.38447054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159930
eigenvalues EBANDS = -1290.80119088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.40260979 eV
energy without entropy = -63.41420909 energy(sigma->0) = -63.40647622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.6927014E-01 (-0.6915433E-01)
number of electron 75.9999836 magnetization
augmentation part 11.8407010 magnetization
Broyden mixing:
rms(total) = 0.19374E+01 rms(broyden)= 0.19293E+01
rms(prec ) = 0.22518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7075.99251147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.38447054
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -1290.87045792
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47187993 eV
energy without entropy = -63.48347613 energy(sigma->0) = -63.47574533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.4550560E+01 (-0.2522462E+01)
number of electron 75.9999890 magnetization
augmentation part 11.4789618 magnetization
Broyden mixing:
rms(total) = 0.17953E+01 rms(broyden)= 0.17886E+01
rms(prec ) = 0.25357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5566
0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7160.91844796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14089143
PAW double counting = 6319.12463639 -6333.10332128
entropy T*S EENTRO = 0.03008741
eigenvalues EBANDS = -1205.10882330
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92131947 eV
energy without entropy = -58.95140688 energy(sigma->0) = -58.93134860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9192445E+00 (-0.8811097E+01)
number of electron 75.9999852 magnetization
augmentation part 11.0219069 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10280E+01
rms(prec ) = 0.12247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8092
1.3167 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7176.98879225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15337894
PAW double counting = 6715.97982359 -6730.07769031
entropy T*S EENTRO = 0.02120146
eigenvalues EBANDS = -1190.84214329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.84056401 eV
energy without entropy = -59.86176548 energy(sigma->0) = -59.84763117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.6166863E+00 (-0.8577849E-01)
number of electron 75.9999851 magnetization
augmentation part 11.0198526 magnetization
Broyden mixing:
rms(total) = 0.69185E+00 rms(broyden)= 0.69131E+00
rms(prec ) = 0.87810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
0.3487 0.9737 2.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7179.71393318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45485739
PAW double counting = 7568.26940839 -7581.20141011
entropy T*S EENTRO = 0.02067680
eigenvalues EBANDS = -1188.96713487
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22387772 eV
energy without entropy = -59.24455453 energy(sigma->0) = -59.23076999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.6657523E+00 (-0.1079190E+00)
number of electron 75.9999852 magnetization
augmentation part 11.0371279 magnetization
Broyden mixing:
rms(total) = 0.35788E+00 rms(broyden)= 0.35770E+00
rms(prec ) = 0.49961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
2.1701 0.3383 0.9614 0.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.03751870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69291933
PAW double counting = 8286.69036072 -8298.61857551
entropy T*S EENTRO = 0.01160378
eigenvalues EBANDS = -1188.21057289
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.55812544 eV
energy without entropy = -58.56972921 energy(sigma->0) = -58.56199336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1572124E+00 (-0.1542500E-01)
number of electron 75.9999853 magnetization
augmentation part 11.0464790 magnetization
Broyden mixing:
rms(total) = 0.28160E+00 rms(broyden)= 0.28155E+00
rms(prec ) = 0.40309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.1372 0.3436 0.9437 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7180.70243454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67552961
PAW double counting = 8329.91939985 -8341.74218873
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -1188.47647337
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.40091304 eV
energy without entropy = -58.41250934 energy(sigma->0) = -58.40477847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9096511E-01 (-0.3437170E-02)
number of electron 75.9999853 magnetization
augmentation part 11.0537518 magnetization
Broyden mixing:
rms(total) = 0.23926E+00 rms(broyden)= 0.23925E+00
rms(prec ) = 0.34713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.6211 2.6211 0.3422 1.1823 0.9336 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7180.26893266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64775269
PAW double counting = 8301.40821456 -8313.21737173
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1188.80486494
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.30994792 eV
energy without entropy = -58.32154423 energy(sigma->0) = -58.31381336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1115
total energy-change (2. order) :-0.4308042E-02 (-0.2180948E+00)
number of electron 75.9999878 magnetization
augmentation part 11.3017034 magnetization
Broyden mixing:
rms(total) = 0.10699E+01 rms(broyden)= 0.10633E+01
rms(prec ) = 0.15368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.4886 2.4886 1.0592 1.0592 0.3434 0.6122 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7179.74471897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60434677
PAW double counting = 8220.56551631 -8232.37215058
entropy T*S EENTRO = -0.08010911
eigenvalues EBANDS = -1189.20079824
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.31425597 eV
energy without entropy = -58.23414685 energy(sigma->0) = -58.28755293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) : 0.2556062E+00 (-0.3982964E+00)
number of electron 75.9999852 magnetization
augmentation part 11.0609637 magnetization
Broyden mixing:
rms(total) = 0.22271E+00 rms(broyden)= 0.20022E+00
rms(prec ) = 0.29437E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
2.3563 2.1485 1.4256 1.1522 0.9564 0.6116 0.3436 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7180.56546483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71830477
PAW double counting = 8211.12803903 -8222.96894647
entropy T*S EENTRO = 0.03676980
eigenvalues EBANDS = -1188.32100994
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.05864979 eV
energy without entropy = -58.09541959 energy(sigma->0) = -58.07090639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 750
total energy-change (2. order) :-0.1454885E+00 (-0.1776281E-02)
number of electron 75.9999852 magnetization
augmentation part 11.0595748 magnetization
Broyden mixing:
rms(total) = 0.20441E+00 rms(broyden)= 0.20353E+00
rms(prec ) = 0.29745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
2.3653 1.7973 1.7973 1.2368 0.9591 0.3437 0.7887 0.6349 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.23943367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67783198
PAW double counting = 8240.11305145 -8251.94218608
entropy T*S EENTRO = 0.03285721
eigenvalues EBANDS = -1187.75991698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.20413824 eV
energy without entropy = -58.23699545 energy(sigma->0) = -58.21509064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) : 0.1813228E-01 (-0.1688990E-03)
number of electron 75.9999852 magnetization
augmentation part 11.0555284 magnetization
Broyden mixing:
rms(total) = 0.21367E+00 rms(broyden)= 0.21360E+00
rms(prec ) = 0.31317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.3940 2.0133 2.0133 1.1142 1.0230 1.0230 0.3436 0.7679 0.6153 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.47788836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69330200
PAW double counting = 8252.23031800 -8264.04963313
entropy T*S EENTRO = 0.04167548
eigenvalues EBANDS = -1187.53743781
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.18600596 eV
energy without entropy = -58.22768145 energy(sigma->0) = -58.19989779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.3284377E-01 (-0.1084880E-02)
number of electron 75.9999852 magnetization
augmentation part 11.0614391 magnetization
Broyden mixing:
rms(total) = 0.18047E+00 rms(broyden)= 0.18047E+00
rms(prec ) = 0.26441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.4771 2.4771 1.8405 1.2973 1.0288 1.0288 0.8633 0.8633 0.3436 0.6189
0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.56824778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69207367
PAW double counting = 8253.00680788 -8264.81654345
entropy T*S EENTRO = 0.03880237
eigenvalues EBANDS = -1187.41971273
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15316220 eV
energy without entropy = -58.19196457 energy(sigma->0) = -58.16609632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1208800E-01 (-0.1705031E-02)
number of electron 75.9999855 magnetization
augmentation part 11.0867889 magnetization
Broyden mixing:
rms(total) = 0.47014E-01 rms(broyden)= 0.45218E-01
rms(prec ) = 0.67024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.8345 2.8345 2.1626 1.3230 1.3230 1.0472 1.0472 1.0626 0.3436 0.7073
0.6188 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.70708844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68882712
PAW double counting = 8248.41985183 -8260.22930964
entropy T*S EENTRO = 0.00063322
eigenvalues EBANDS = -1187.22764612
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.14107419 eV
energy without entropy = -58.14170741 energy(sigma->0) = -58.14128526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1152518E-01 (-0.6298992E-04)
number of electron 75.9999855 magnetization
augmentation part 11.0886093 magnetization
Broyden mixing:
rms(total) = 0.38405E-01 rms(broyden)= 0.38262E-01
rms(prec ) = 0.56209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
3.3107 2.7761 2.1826 1.4399 1.4399 1.0604 1.0604 0.3436 0.8855 0.8855
0.8517 0.6190 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.79210115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68198126
PAW double counting = 8247.43628186 -8259.24331408
entropy T*S EENTRO = -0.00140000
eigenvalues EBANDS = -1187.14770512
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15259937 eV
energy without entropy = -58.15119938 energy(sigma->0) = -58.15213271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1960174E-02 (-0.1622233E-03)
number of electron 75.9999856 magnetization
augmentation part 11.0981759 magnetization
Broyden mixing:
rms(total) = 0.12328E-01 rms(broyden)= 0.11051E-01
rms(prec ) = 0.16071E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
3.9656 2.4377 2.4377 1.4706 1.4706 1.6172 0.3436 1.0280 1.0280 0.9078
0.9078 0.7486 0.6188 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.85284322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67972296
PAW double counting = 8247.11305211 -8258.91889404
entropy T*S EENTRO = -0.01331530
eigenvalues EBANDS = -1187.07593989
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15455955 eV
energy without entropy = -58.14124425 energy(sigma->0) = -58.15012111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1675310E-02 (-0.1578659E-04)
number of electron 75.9999856 magnetization
augmentation part 11.0963333 magnetization
Broyden mixing:
rms(total) = 0.68369E-03 rms(broyden)= 0.68094E-03
rms(prec ) = 0.14642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
4.0671 2.6442 2.4897 1.6082 1.6082 1.2354 1.2354 0.3436 0.9814 0.9814
0.8795 0.8795 0.7685 0.6188 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.90210020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67874953
PAW double counting = 8247.13990183 -8258.94484705
entropy T*S EENTRO = -0.01079192
eigenvalues EBANDS = -1187.03080490
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15623486 eV
energy without entropy = -58.14544294 energy(sigma->0) = -58.15263755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1997935E-03 (-0.4017086E-05)
number of electron 75.9999855 magnetization
augmentation part 11.0949236 magnetization
Broyden mixing:
rms(total) = 0.67220E-02 rms(broyden)= 0.66914E-02
rms(prec ) = 0.97268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
4.5656 2.6995 2.6995 2.1846 1.5024 1.5024 0.3436 1.0370 1.0370 1.0802
1.0802 0.8744 0.8744 0.6190 0.7447 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.96532044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68039824
PAW double counting = 8248.02461993 -8259.83013281
entropy T*S EENTRO = -0.00921352
eigenvalues EBANDS = -1186.97044390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15643465 eV
energy without entropy = -58.14722113 energy(sigma->0) = -58.15336348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.1143938E-03 (-0.2714612E-05)
number of electron 75.9999856 magnetization
augmentation part 11.0958487 magnetization
Broyden mixing:
rms(total) = 0.19913E-02 rms(broyden)= 0.19617E-02
rms(prec ) = 0.27944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
5.3351 2.9248 2.4610 2.4610 1.5493 1.5493 0.3436 1.1881 1.1881 1.0764
0.9757 0.9757 0.8884 0.8884 0.6191 0.7420 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7181.99940240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68029058
PAW double counting = 8247.51657006 -8259.32271887
entropy T*S EENTRO = -0.01034518
eigenvalues EBANDS = -1186.93460108
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15654905 eV
energy without entropy = -58.14620387 energy(sigma->0) = -58.15310065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6877744E-04 (-0.1558597E-05)
number of electron 75.9999856 magnetization
augmentation part 11.0966392 magnetization
Broyden mixing:
rms(total) = 0.23355E-02 rms(broyden)= 0.22893E-02
rms(prec ) = 0.33437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
5.7700 3.4264 2.7124 2.2169 2.2169 1.4822 1.4822 0.3436 1.0746 1.0746
1.1358 0.9358 0.9358 0.8888 0.8888 0.6191 0.7435 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7182.00892024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67992167
PAW double counting = 8247.34078066 -8259.14664076
entropy T*S EENTRO = -0.01130306
eigenvalues EBANDS = -1186.92411394
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15661782 eV
energy without entropy = -58.14531476 energy(sigma->0) = -58.15285014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.4892936E-04 (-0.1010019E-05)
number of electron 75.9999856 magnetization
augmentation part 11.0960037 magnetization
Broyden mixing:
rms(total) = 0.88848E-03 rms(broyden)= 0.86110E-03
rms(prec ) = 0.12881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
6.3170 3.7161 2.5579 2.2450 2.2450 1.5113 1.5113 1.1179 1.1179 0.3436
0.9817 0.9817 1.0243 1.0243 0.8825 0.8825 0.6191 0.7436 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7182.01972379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68016434
PAW double counting = 8247.53000323 -8259.33578607
entropy T*S EENTRO = -0.01055725
eigenvalues EBANDS = -1186.91442507
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15666675 eV
energy without entropy = -58.14610950 energy(sigma->0) = -58.15314767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) :-0.1091770E-04 (-0.1443226E-06)
number of electron 75.9999856 magnetization
augmentation part 11.0961679 magnetization
Broyden mixing:
rms(total) = 0.85585E-04 rms(broyden)= 0.75492E-04
rms(prec ) = 0.12438E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
6.9123 4.4060 2.6152 2.6152 2.1937 1.5271 1.5271 1.6469 1.1400 1.1400
0.3436 0.9880 0.9880 1.0383 1.0383 0.8837 0.8837 0.7439 0.6191 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7182.02184748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68015871
PAW double counting = 8247.50498439 -8259.31080092
entropy T*S EENTRO = -0.01075553
eigenvalues EBANDS = -1186.91207468
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15667767 eV
energy without entropy = -58.14592214 energy(sigma->0) = -58.15309249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1279402E-04 (-0.1072958E-06)
number of electron 75.9999856 magnetization
augmentation part 11.0960466 magnetization
Broyden mixing:
rms(total) = 0.74214E-03 rms(broyden)= 0.73980E-03
rms(prec ) = 0.10719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
7.3293 4.4628 2.7039 2.7039 2.2797 1.5378 1.5378 1.5998 0.2082 0.3436
1.0951 1.0951 1.0182 1.0182 1.0258 1.0258 0.9044 0.9044 0.6191 0.8381
0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7182.02231826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68011972
PAW double counting = 8247.50908626 -8259.31484009
entropy T*S EENTRO = -0.01059128
eigenvalues EBANDS = -1186.91180466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15669046 eV
energy without entropy = -58.14609918 energy(sigma->0) = -58.15316004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1783813E-05 (-0.1911507E-07)
number of electron 75.9999856 magnetization
augmentation part 11.0960466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.18115406
-Hartree energ DENC = -7182.02321256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68016043
PAW double counting = 8247.53435158 -8259.34010835
entropy T*S EENTRO = -0.01063926
eigenvalues EBANDS = -1186.91090192
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.15669225 eV
energy without entropy = -58.14605298 energy(sigma->0) = -58.15314583
--------------------------------------------------------------------------------------------------------
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 -96.0523 2 -96.5922 3 -75.5870 4 -85.8232 5 -85.8297
6 -85.9045 7 -85.7972 8 -85.9409 9 -86.3871 10 -85.3187
11 -86.9730 12 -86.5191
E-fermi : -6.3811 XC(G=0): -2.2248 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.5826 2.00000
2 -30.6824 2.00000
3 -30.4365 2.00000
4 -30.3721 2.00000
5 -29.8425 2.00000
6 -29.7314 2.00000
7 -29.7091 2.00000
8 -29.1687 2.00000
9 -27.2103 2.00000
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14 -12.9336 2.00000
15 -12.5495 2.00000
16 -12.1684 2.00000
17 -12.1588 2.00000
18 -12.1261 2.00000
19 -11.9147 2.00000
20 -11.4313 2.00000
21 -11.2046 2.00000
22 -10.9577 2.00000
23 -10.7952 2.00000
24 -10.7129 2.00000
25 -10.7063 2.00000
26 -10.6269 2.00000
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29 -10.1560 2.00000
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31 -9.8033 2.00000
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34 -9.4131 2.00000
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38 -6.5113 1.88337
39 -6.2482 0.10645
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42 -0.0904 0.00000
43 0.7156 0.00000
44 0.9095 0.00000
45 1.3787 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.5839 2.00000
2 -30.6842 2.00000
3 -30.4376 2.00000
4 -30.3731 2.00000
5 -29.8437 2.00000
6 -29.7327 2.00000
7 -29.7106 2.00000
8 -29.1702 2.00000
9 -27.2118 2.00000
10 -20.1154 2.00000
11 -14.5402 2.00000
12 -14.0129 2.00000
13 -13.7386 2.00000
14 -12.9345 2.00000
15 -12.5506 2.00000
16 -12.1696 2.00000
17 -12.1599 2.00000
18 -12.1270 2.00000
19 -11.9155 2.00000
20 -11.4324 2.00000
21 -11.2061 2.00000
22 -10.9591 2.00000
23 -10.7963 2.00000
24 -10.7142 2.00000
25 -10.7079 2.00000
26 -10.6281 2.00000
27 -10.5716 2.00000
28 -10.3593 2.00000
29 -10.1573 2.00000
30 -10.0077 2.00000
31 -9.8050 2.00000
32 -9.6766 2.00000
33 -9.6366 2.00000
34 -9.4150 2.00000
35 -8.7834 2.00000
36 -8.6739 2.00000
37 -8.4265 2.00000
38 -6.5125 1.88787
39 -6.2511 0.11781
40 -2.4911 -0.00000
41 -2.1695 -0.00000
42 -0.0153 0.00000
43 0.7170 0.00000
44 0.9228 0.00000
45 1.0273 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.5837 2.00000
2 -30.6839 2.00000
3 -30.4377 2.00000
4 -30.3736 2.00000
5 -29.8436 2.00000
6 -29.7330 2.00000
7 -29.7102 2.00000
8 -29.1702 2.00000
9 -27.2121 2.00000
10 -20.1153 2.00000
11 -14.5422 2.00000
12 -14.0111 2.00000
13 -13.7391 2.00000
14 -12.9337 2.00000
15 -12.5503 2.00000
16 -12.1673 2.00000
17 -12.1592 2.00000
18 -12.1283 2.00000
19 -11.9182 2.00000
20 -11.4326 2.00000
21 -11.2049 2.00000
22 -10.9603 2.00000
23 -10.7930 2.00000
24 -10.7125 2.00000
25 -10.7049 2.00000
26 -10.6255 2.00000
27 -10.5820 2.00000
28 -10.3569 2.00000
29 -10.1593 2.00000
30 -10.0080 2.00000
31 -9.8044 2.00000
32 -9.6766 2.00000
33 -9.6364 2.00000
34 -9.4148 2.00000
35 -8.7846 2.00000
36 -8.6752 2.00000
37 -8.4272 2.00000
38 -6.5118 1.88514
39 -6.2506 0.11552
40 -2.4661 -0.00000
41 -2.1541 -0.00000
42 -0.2012 0.00000
43 0.6003 0.00000
44 0.8850 0.00000
45 1.4290 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.5840 2.00000
2 -30.6841 2.00000
3 -30.4372 2.00000
4 -30.3732 2.00000
5 -29.8439 2.00000
6 -29.7330 2.00000
7 -29.7106 2.00000
8 -29.1703 2.00000
9 -27.2118 2.00000
10 -20.1154 2.00000
11 -14.5402 2.00000
12 -14.0127 2.00000
13 -13.7386 2.00000
14 -12.9345 2.00000
15 -12.5504 2.00000
16 -12.1692 2.00000
17 -12.1600 2.00000
18 -12.1273 2.00000
19 -11.9156 2.00000
20 -11.4326 2.00000
21 -11.2061 2.00000
22 -10.9592 2.00000
23 -10.7965 2.00000
24 -10.7143 2.00000
25 -10.7074 2.00000
26 -10.6283 2.00000
27 -10.5717 2.00000
28 -10.3589 2.00000
29 -10.1576 2.00000
30 -10.0075 2.00000
31 -9.8047 2.00000
32 -9.6768 2.00000
33 -9.6364 2.00000
34 -9.4149 2.00000
35 -8.7838 2.00000
36 -8.6739 2.00000
37 -8.4262 2.00000
38 -6.5127 1.88885
39 -6.2512 0.11791
40 -2.4886 -0.00000
41 -2.1670 -0.00000
42 -0.0046 0.00000
43 0.5817 0.00000
44 0.9101 0.00000
45 1.1246 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.5834 2.00000
2 -30.6840 2.00000
3 -30.4373 2.00000
4 -30.3731 2.00000
5 -29.8438 2.00000
6 -29.7328 2.00000
7 -29.7105 2.00000
8 -29.1701 2.00000
9 -27.2123 2.00000
10 -20.1153 2.00000
11 -14.5422 2.00000
12 -14.0110 2.00000
13 -13.7388 2.00000
14 -12.9339 2.00000
15 -12.5502 2.00000
16 -12.1671 2.00000
17 -12.1592 2.00000
18 -12.1284 2.00000
19 -11.9179 2.00000
20 -11.4320 2.00000
21 -11.2048 2.00000
22 -10.9603 2.00000
23 -10.7927 2.00000
24 -10.7123 2.00000
25 -10.7051 2.00000
26 -10.6253 2.00000
27 -10.5818 2.00000
28 -10.3575 2.00000
29 -10.1591 2.00000
30 -10.0077 2.00000
31 -9.8041 2.00000
32 -9.6768 2.00000
33 -9.6365 2.00000
34 -9.4148 2.00000
35 -8.7845 2.00000
36 -8.6749 2.00000
37 -8.4271 2.00000
38 -6.5115 1.88413
39 -6.2504 0.11483
40 -2.4670 -0.00000
41 -2.1547 -0.00000
42 -0.1475 0.00000
43 0.7625 0.00000
44 0.9009 0.00000
45 1.1055 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.5836 2.00000
2 -30.6841 2.00000
3 -30.4375 2.00000
4 -30.3736 2.00000
5 -29.8437 2.00000
6 -29.7327 2.00000
7 -29.7101 2.00000
8 -29.1700 2.00000
9 -27.2120 2.00000
10 -20.1153 2.00000
11 -14.5423 2.00000
12 -14.0108 2.00000
13 -13.7387 2.00000
14 -12.9337 2.00000
15 -12.5501 2.00000
16 -12.1674 2.00000
17 -12.1590 2.00000
18 -12.1283 2.00000
19 -11.9178 2.00000
20 -11.4325 2.00000
21 -11.2044 2.00000
22 -10.9603 2.00000
23 -10.7931 2.00000
24 -10.7126 2.00000
25 -10.7052 2.00000
26 -10.6253 2.00000
27 -10.5819 2.00000
28 -10.3573 2.00000
29 -10.1593 2.00000
30 -10.0076 2.00000
31 -9.8045 2.00000
32 -9.6765 2.00000
33 -9.6365 2.00000
34 -9.4142 2.00000
35 -8.7849 2.00000
36 -8.6750 2.00000
37 -8.4272 2.00000
38 -6.5118 1.88500
39 -6.2508 0.11624
40 -2.4647 -0.00000
41 -2.1529 -0.00000
42 -0.1396 0.00000
43 0.7081 0.00000
44 0.8433 0.00000
45 0.9959 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.5840 2.00000
2 -30.6842 2.00000
3 -30.4373 2.00000
4 -30.3733 2.00000
5 -29.8434 2.00000
6 -29.7330 2.00000
7 -29.7105 2.00000
8 -29.1700 2.00000
9 -27.2116 2.00000
10 -20.1154 2.00000
11 -14.5402 2.00000
12 -14.0126 2.00000
13 -13.7384 2.00000
14 -12.9345 2.00000
15 -12.5502 2.00000
16 -12.1691 2.00000
17 -12.1598 2.00000
18 -12.1270 2.00000
19 -11.9154 2.00000
20 -11.4327 2.00000
21 -11.2060 2.00000
22 -10.9591 2.00000
23 -10.7962 2.00000
24 -10.7143 2.00000
25 -10.7079 2.00000
26 -10.6283 2.00000
27 -10.5715 2.00000
28 -10.3595 2.00000
29 -10.1571 2.00000
30 -10.0076 2.00000
31 -9.8050 2.00000
32 -9.6766 2.00000
33 -9.6366 2.00000
34 -9.4145 2.00000
35 -8.7837 2.00000
36 -8.6738 2.00000
37 -8.4264 2.00000
38 -6.5129 1.88958
39 -6.2516 0.11964
40 -2.4884 -0.00000
41 -2.1681 -0.00000
42 0.0529 0.00000
43 0.6859 0.00000
44 0.9257 0.00000
45 1.1759 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.5828 2.00000
2 -30.6831 2.00000
3 -30.4364 2.00000
4 -30.3722 2.00000
5 -29.8426 2.00000
6 -29.7316 2.00000
7 -29.7094 2.00000
8 -29.1690 2.00000
9 -27.2106 2.00000
10 -20.1151 2.00000
11 -14.5416 2.00000
12 -14.0104 2.00000
13 -13.7377 2.00000
14 -12.9331 2.00000
15 -12.5494 2.00000
16 -12.1667 2.00000
17 -12.1583 2.00000
18 -12.1276 2.00000
19 -11.9170 2.00000
20 -11.4313 2.00000
21 -11.2040 2.00000
22 -10.9591 2.00000
23 -10.7920 2.00000
24 -10.7116 2.00000
25 -10.7044 2.00000
26 -10.6243 2.00000
27 -10.5809 2.00000
28 -10.3566 2.00000
29 -10.1583 2.00000
30 -10.0063 2.00000
31 -9.8032 2.00000
32 -9.6753 2.00000
33 -9.6352 2.00000
34 -9.4133 2.00000
35 -8.7830 2.00000
36 -8.6733 2.00000
37 -8.4254 2.00000
38 -6.5106 1.88026
39 -6.2485 0.10740
40 -2.4640 -0.00000
41 -2.1521 -0.00000
42 -0.0935 0.00000
43 0.7494 0.00000
44 1.0252 0.00000
45 1.0894 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
19.873 27.736 0.003 -0.002 0.004 0.006 -0.003 0.007
27.736 38.715 0.004 -0.002 0.005 0.008 -0.004 0.010
0.003 0.004 4.375 -0.000 0.001 8.165 -0.000 0.002
-0.002 -0.002 -0.000 4.379 -0.001 -0.000 8.171 -0.001
0.004 0.005 0.001 -0.001 4.380 0.002 -0.001 8.175
0.006 0.008 8.165 -0.000 0.002 15.247 -0.000 0.004
-0.003 -0.004 -0.000 8.171 -0.001 -0.000 15.258 -0.002
0.007 0.010 0.002 -0.001 8.175 0.004 -0.002 15.264
total augmentation occupancy for first ion, spin component: 1
12.065 -6.463 1.375 0.359 -0.971 -0.592 -0.151 0.413
-6.463 3.680 -0.921 -0.222 0.611 0.383 0.092 -0.254
1.375 -0.921 5.055 -0.192 0.720 -1.607 0.081 -0.305
0.359 -0.222 -0.192 5.891 0.041 0.081 -1.997 -0.013
-0.971 0.611 0.720 0.041 5.888 -0.305 -0.013 -2.002
-0.592 0.383 -1.607 0.081 -0.305 0.537 -0.033 0.128
-0.151 0.092 0.081 -1.997 -0.013 -0.033 0.712 0.005
0.413 -0.254 -0.305 -0.013 -2.002 0.128 0.005 0.713
------------------------ 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 565.28267 2285.99450 -1295.10082 -252.73504 -7.27133 -409.35427
Hartree 2335.75629 4106.19530 740.06546 -197.31288 36.71779 -336.33903
E(xc) -405.86108 -406.34208 -406.57119 0.04279 -0.06658 -0.23476
Local -3959.24706 -7508.39090 -540.32796 442.60444 -46.89822 752.42501
n-local -303.63684 -308.69494 -308.45126 -2.32261 -3.81117 2.15840
augment 146.45744 154.74015 150.25875 1.68920 3.24985 -2.89000
Kinetic 1589.87926 1633.69880 1623.83819 5.41227 18.73287 -5.60247
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2906845 -22.7205385 -16.2101981 -2.6218352 0.6532160 0.1628809
in kB -18.0896788 -36.4023318 -25.9716119 -4.2006449 1.0465679 0.2609641
external PRESSURE = -26.8212075 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
-----------------------------------------------------------------------------------------------
0.102E+02 -.267E+02 -.556E+01 -.126E+02 0.273E+02 0.657E+01 0.270E+01 -.152E+01 -.114E+01 -.170E-02 0.426E-02 0.303E-03
-.321E+01 -.176E+02 -.239E+02 -.469E+01 0.133E+02 0.257E+02 0.758E+01 0.480E+01 -.385E+01 0.145E-02 -.487E-02 -.121E-02
0.749E+02 0.145E+02 -.622E+02 -.894E+02 -.195E+02 0.683E+02 0.138E+02 0.434E+01 -.583E+01 0.776E-03 -.375E-02 -.104E-02
0.271E+02 -.208E+03 0.324E+03 -.247E+02 0.235E+03 -.366E+03 -.233E+01 -.268E+02 0.419E+02 -.645E-03 0.491E-02 -.217E-02
-.152E+03 -.200E+03 -.297E+03 0.176E+03 0.226E+03 0.332E+03 -.240E+02 -.264E+02 -.349E+02 0.648E-03 0.515E-02 0.211E-02
0.374E+03 -.791E+02 -.110E+03 -.423E+03 0.735E+02 0.124E+03 0.484E+02 0.559E+01 -.135E+02 -.457E-02 0.265E-02 0.991E-03
0.351E+03 0.144E+02 -.200E+03 -.394E+03 -.358E+01 0.222E+03 0.428E+02 -.104E+02 -.221E+02 -.336E-02 -.385E-02 0.997E-03
-.455E+02 0.255E+03 -.293E+03 0.580E+02 -.294E+03 0.320E+03 -.119E+02 0.393E+02 -.275E+02 0.355E-02 -.191E-02 -.222E-02
-.396E+03 -.156E+03 0.105E+03 0.436E+03 0.163E+03 -.120E+03 -.403E+02 -.687E+01 0.148E+02 0.124E-01 -.409E-02 -.558E-02
0.216E+03 0.172E+03 0.327E+03 -.225E+03 -.191E+03 -.364E+03 0.949E+01 0.197E+02 0.394E+02 0.460E-02 -.276E-02 -.159E-02
-.921E+02 0.294E+02 0.368E+03 0.811E+02 -.220E+02 -.388E+03 0.114E+02 -.803E+01 0.207E+02 0.137E-01 -.113E-01 0.706E-02
-.405E+03 0.199E+03 -.125E+03 0.423E+03 -.209E+03 0.139E+03 -.182E+02 0.103E+02 -.148E+02 -.784E-02 0.296E-02 -.962E-02
-----------------------------------------------------------------------------------------------
-.397E+02 -.395E+01 0.699E+01 0.000E+00 -.568E-13 -.114E-12 0.397E+02 0.396E+01 -.698E+01 0.190E-01 -.126E-01 -.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06977 7.59578 5.40316 0.333184 -0.933184 -0.127602
3.02779 4.01501 5.42189 -0.324003 0.552222 -2.119176
3.71187 5.89927 5.24409 -0.686763 -0.646012 0.247067
3.15360 8.43795 4.04732 0.097405 -0.524637 0.425073
3.84613 8.42711 6.51776 -0.065774 -0.345285 -0.279036
1.55969 7.41873 5.82396 -0.196937 0.018154 0.046467
1.65551 4.40718 6.12827 0.128689 0.399171 -0.187048
3.49358 2.77797 6.33135 0.693471 1.007038 -0.373125
5.04310 6.21896 4.76472 -0.454571 -0.336458 0.350986
2.66101 3.32056 3.94981 0.151884 1.175948 1.809919
4.98877 3.89877 3.94206 0.446522 -0.589790 0.577985
6.03322 3.31023 4.89831 -0.123106 0.222833 -0.371511
-----------------------------------------------------------------------------------
total drift: -0.004088 -0.003757 -0.001162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.1566922480 eV
energy without entropy= -58.1460529850 energy(sigma->0) = -58.15314583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.617 0.914 0.477 2.008
2 0.603 0.819 0.397 1.819
3 0.992 1.953 0.018 2.962
4 1.476 3.739 0.006 5.221
5 1.476 3.742 0.006 5.223
6 1.475 3.750 0.006 5.231
7 1.476 3.743 0.006 5.226
8 1.478 3.730 0.006 5.214
9 1.494 3.631 0.010 5.135
10 1.478 3.714 0.005 5.197
11 1.511 3.538 0.006 5.055
12 1.511 3.525 0.006 5.042
--------------------------------------------------
tot 15.59 36.80 0.95 53.33
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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): 199.003
User time (sec): 197.915
System time (sec): 1.088
Elapsed time (sec): 199.313
Maximum memory used (kb): 916584.
Average memory used (kb): N/A
Minor page faults: 195641
Major page faults: 0
Voluntary context switches: 4965