./iterations/neb0_image06_iter81_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:34:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.308 0.770 0.541- 4 1.56 6 1.58 5 1.58 3 1.85
2 0.330 0.350 0.507- 8 1.58 10 1.59 7 1.62 11 1.63
3 0.421 0.625 0.558- 9 1.35 1 1.85
4 0.318 0.833 0.398- 1 1.56
5 0.371 0.860 0.654- 1 1.58
6 0.157 0.736 0.576- 1 1.58
7 0.228 0.457 0.572- 2 1.62
8 0.355 0.256 0.632- 2 1.58
9 0.534 0.665 0.496- 3 1.35
10 0.240 0.269 0.403- 2 1.59
11 0.408 0.454 0.409- 2 1.63
12 0.553 0.299 0.502-
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)
0.307826170 0.769685870 0.540523730
0.329830180 0.349641580 0.506716940
0.420880500 0.624651930 0.557565550
0.318410910 0.832695470 0.397844800
0.370915170 0.860076040 0.654104900
0.157370320 0.736339970 0.575784460
0.228036680 0.457177610 0.572475680
0.355317470 0.256019590 0.631608600
0.534499350 0.664834600 0.496450560
0.239899080 0.269074860 0.402880040
0.408154300 0.453864730 0.409249740
0.553263590 0.298689550 0.502065750
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)
0.30782617 0.76968587 0.54052373
0.32983018 0.34964158 0.50671694
0.42088050 0.62465193 0.55756555
0.31841091 0.83269547 0.39784480
0.37091517 0.86007604 0.65410490
0.15737032 0.73633997 0.57578446
0.22803668 0.45717761 0.57247568
0.35531747 0.25601959 0.63160860
0.53449935 0.66483460 0.49645056
0.23989908 0.26907486 0.40288004
0.40815430 0.45386473 0.40924974
0.55326359 0.29868955 0.50206575
position of ions in cartesian coordinates (Angst):
3.07826170 7.69685870 5.40523730
3.29830180 3.49641580 5.06716940
4.20880500 6.24651930 5.57565550
3.18410910 8.32695470 3.97844800
3.70915170 8.60076040 6.54104900
1.57370320 7.36339970 5.75784460
2.28036680 4.57177610 5.72475680
3.55317470 2.56019590 6.31608600
5.34499350 6.64834600 4.96450560
2.39899080 2.69074860 4.02880040
4.08154300 4.53864730 4.09249740
5.53263590 2.98689550 5.02065750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2279
Maximum index for augmentation-charges 4049 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7903945E+03 (-0.2594440E+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 = 1737.56080024
-Hartree energ DENC = -7238.62716805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90041407
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00991101
eigenvalues EBANDS = -456.24351314
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.39449076 eV
energy without entropy = 790.40440177 energy(sigma->0) = 790.39779443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6883748E+03 (-0.6712764E+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 = 1737.56080024
-Hartree energ DENC = -7238.62716805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90041407
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00184886
eigenvalues EBANDS = -1144.63003752
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.01972625 eV
energy without entropy = 102.01787739 energy(sigma->0) = 102.01910996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1639207E+03 (-0.1634339E+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 = 1737.56080024
-Hartree energ DENC = -7238.62716805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90041407
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01010710
eigenvalues EBANDS = -1308.55902609
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.90100408 eV
energy without entropy = -61.91111118 energy(sigma->0) = -61.90437311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4524013E+01 (-0.4489512E+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 = 1737.56080024
-Hartree energ DENC = -7238.62716805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90041407
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01174866
eigenvalues EBANDS = -1313.08468049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.42501691 eV
energy without entropy = -66.43676558 energy(sigma->0) = -66.42893313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.9552771E-01 (-0.9527662E-01)
number of electron 75.9999972 magnetization
augmentation part 12.0801297 magnetization
Broyden mixing:
rms(total) = 0.20277E+01 rms(broyden)= 0.20242E+01
rms(prec ) = 0.24556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7238.62716805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90041407
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1313.18005584
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.52054463 eV
energy without entropy = -66.53214093 energy(sigma->0) = -66.52441006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.3848346E+01 (-0.6055191E+01)
number of electron 75.9999932 magnetization
augmentation part 10.9914469 magnetization
Broyden mixing:
rms(total) = 0.21633E+01 rms(broyden)= 0.21557E+01
rms(prec ) = 0.28545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4730
0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7339.99097262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72741990
PAW double counting = 6509.99241479 -6524.91149570
entropy T*S EENTRO = -0.00828912
eigenvalues EBANDS = -1211.77457996
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.67219869 eV
energy without entropy = -62.66390957 energy(sigma->0) = -62.66943565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.9373348E+00 (-0.7882069E+01)
number of electron 75.9999969 magnetization
augmentation part 11.3017758 magnetization
Broyden mixing:
rms(total) = 0.10480E+01 rms(broyden)= 0.10377E+01
rms(prec ) = 0.13497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
1.3250 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7338.66240617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57431573
PAW double counting = 6934.14742538 -6948.17491398
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1212.92418538
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.73486387 eV
energy without entropy = -61.74646039 energy(sigma->0) = -61.73872937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.1201053E+01 (-0.1081225E+00)
number of electron 75.9999971 magnetization
augmentation part 11.2180378 magnetization
Broyden mixing:
rms(total) = 0.65447E+00 rms(broyden)= 0.65376E+00
rms(prec ) = 0.93093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
0.3398 1.0100 1.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7349.82454102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31908257
PAW double counting = 7986.45213982 -7999.70425561
entropy T*S EENTRO = 0.01159671
eigenvalues EBANDS = -1202.08113749
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53381099 eV
energy without entropy = -60.54540770 energy(sigma->0) = -60.53767656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1071510E+00 (-0.1094967E+01)
number of electron 75.9999920 magnetization
augmentation part 11.0109270 magnetization
Broyden mixing:
rms(total) = 0.15602E+01 rms(broyden)= 0.15528E+01
rms(prec ) = 0.22796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
1.9701 1.0154 0.3350 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7353.66233047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74575466
PAW double counting = 8861.84021824 -8874.14481382
entropy T*S EENTRO = -0.08641593
eigenvalues EBANDS = -1199.41237669
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.42665998 eV
energy without entropy = -60.34024405 energy(sigma->0) = -60.39785467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8643625E+00 (-0.2597108E+00)
number of electron 75.9999966 magnetization
augmentation part 11.1441873 magnetization
Broyden mixing:
rms(total) = 0.22286E+00 rms(broyden)= 0.19965E+00
rms(prec ) = 0.24603E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
1.9644 1.1302 0.6905 0.3333 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7353.82878968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78894693
PAW double counting = 8830.47790644 -8842.79548512
entropy T*S EENTRO = -0.03341269
eigenvalues EBANDS = -1198.46476742
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56229752 eV
energy without entropy = -59.52888483 energy(sigma->0) = -59.55115996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1563457E+00 (-0.3828815E-01)
number of electron 75.9999974 magnetization
augmentation part 11.2043846 magnetization
Broyden mixing:
rms(total) = 0.38345E+00 rms(broyden)= 0.37977E+00
rms(prec ) = 0.59992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
2.2237 1.6160 1.1059 0.5260 0.3382 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7354.01921330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72973629
PAW double counting = 8880.43423883 -8892.62806931
entropy T*S EENTRO = 0.05295173
eigenvalues EBANDS = -1198.58159145
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71864318 eV
energy without entropy = -59.77159491 energy(sigma->0) = -59.73629376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5653351E-01 (-0.1733064E+00)
number of electron 75.9999946 magnetization
augmentation part 11.0567373 magnetization
Broyden mixing:
rms(total) = 0.92995E+00 rms(broyden)= 0.92429E+00
rms(prec ) = 0.13451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
2.0806 1.5731 1.0655 0.5723 0.3328 0.1585 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.39826720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84218057
PAW double counting = 8933.34701034 -8945.44686498
entropy T*S EENTRO = -0.09535089
eigenvalues EBANDS = -1197.31718855
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77517669 eV
energy without entropy = -59.67982580 energy(sigma->0) = -59.74339306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.1148700E+00 (-0.2386303E+00)
number of electron 75.9999974 magnetization
augmentation part 11.2068984 magnetization
Broyden mixing:
rms(total) = 0.43665E+00 rms(broyden)= 0.42664E+00
rms(prec ) = 0.65380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
2.3710 1.7999 1.0326 0.6960 0.6960 0.3228 0.1527 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.15962924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84739708
PAW double counting = 8911.01180344 -8923.12780261
entropy T*S EENTRO = 0.06080082
eigenvalues EBANDS = -1197.58618018
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66030666 eV
energy without entropy = -59.72110748 energy(sigma->0) = -59.68057360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.3120289E-01 (-0.4046924E-01)
number of electron 75.9999958 magnetization
augmentation part 11.1103053 magnetization
Broyden mixing:
rms(total) = 0.42146E+00 rms(broyden)= 0.41832E+00
rms(prec ) = 0.60241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
2.3044 1.8864 1.0431 0.6802 0.6802 0.5163 0.3347 0.1539 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.71084546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85221916
PAW double counting = 8920.53885227 -8932.62005127
entropy T*S EENTRO = -0.08403068
eigenvalues EBANDS = -1196.96095761
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69150955 eV
energy without entropy = -59.60747887 energy(sigma->0) = -59.66349932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) : 0.2821003E-01 (-0.2457078E-01)
number of electron 75.9999971 magnetization
augmentation part 11.1805172 magnetization
Broyden mixing:
rms(total) = 0.21681E+00 rms(broyden)= 0.21288E+00
rms(prec ) = 0.32603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.4051 2.1596 1.0833 0.9536 0.9536 0.6182 0.6182 0.3303 0.1535 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.60381212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84568555
PAW double counting = 8903.57267372 -8915.65786737
entropy T*S EENTRO = 0.00304134
eigenvalues EBANDS = -1197.11632466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66329952 eV
energy without entropy = -59.66634086 energy(sigma->0) = -59.66431330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1382553E-01 (-0.1165658E-02)
number of electron 75.9999968 magnetization
augmentation part 11.1631002 magnetization
Broyden mixing:
rms(total) = 0.70606E-01 rms(broyden)= 0.70466E-01
rms(prec ) = 0.10404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.7121 2.1327 1.0890 1.0293 1.0293 0.6807 0.6807 0.4794 0.3313 0.1536
0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.67779045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83884460
PAW double counting = 8893.03040354 -8905.11339580
entropy T*S EENTRO = -0.03134986
eigenvalues EBANDS = -1197.01714110
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67712505 eV
energy without entropy = -59.64577519 energy(sigma->0) = -59.66667510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.4466238E-02 (-0.6169206E-03)
number of electron 75.9999965 magnetization
augmentation part 11.1505985 magnetization
Broyden mixing:
rms(total) = 0.61089E-01 rms(broyden)= 0.60255E-01
rms(prec ) = 0.86631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
2.6838 2.1277 1.0580 1.0580 1.0875 0.6645 0.6645 0.4344 0.1535 0.2016
0.3398 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.62572526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83587123
PAW double counting = 8890.74691227 -8902.82594909
entropy T*S EENTRO = -0.05360512
eigenvalues EBANDS = -1197.05239934
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68159129 eV
energy without entropy = -59.62798617 energy(sigma->0) = -59.66372292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.3294105E-02 (-0.6587972E-03)
number of electron 75.9999967 magnetization
augmentation part 11.1648710 magnetization
Broyden mixing:
rms(total) = 0.67952E-01 rms(broyden)= 0.67505E-01
rms(prec ) = 0.10256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
3.0052 2.3248 2.3248 1.1736 1.1736 0.9644 0.6867 0.6867 0.6233 0.3308
0.4405 0.1535 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.53698870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82818733
PAW double counting = 8890.54570066 -8902.62470459
entropy T*S EENTRO = -0.03229608
eigenvalues EBANDS = -1197.15808805
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68488540 eV
energy without entropy = -59.65258931 energy(sigma->0) = -59.67412004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.5479437E-02 (-0.2616963E-03)
number of electron 75.9999968 magnetization
augmentation part 11.1710976 magnetization
Broyden mixing:
rms(total) = 0.12128E+00 rms(broyden)= 0.12108E+00
rms(prec ) = 0.18122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
3.7021 2.7071 2.1779 1.0690 1.0690 0.9640 0.9640 0.6906 0.6906 0.6618
0.3308 0.4426 0.1535 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.41292155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82066034
PAW double counting = 8892.82972251 -8904.91301114
entropy T*S EENTRO = -0.02343887
eigenvalues EBANDS = -1197.28468015
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69036483 eV
energy without entropy = -59.66692597 energy(sigma->0) = -59.68255188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.3538474E-02 (-0.1068447E-03)
number of electron 75.9999967 magnetization
augmentation part 11.1652486 magnetization
Broyden mixing:
rms(total) = 0.70261E-01 rms(broyden)= 0.70194E-01
rms(prec ) = 0.10340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
4.6514 2.6890 2.1765 1.8135 1.0397 1.0397 1.0045 0.6809 0.6809 0.7424
0.6115 0.3308 0.4364 0.1535 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.33624919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81862918
PAW double counting = 8894.68961930 -8906.77174205
entropy T*S EENTRO = -0.03478064
eigenvalues EBANDS = -1197.34560698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68682636 eV
energy without entropy = -59.65204572 energy(sigma->0) = -59.67523281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2175146E-02 (-0.4472499E-03)
number of electron 75.9999964 magnetization
augmentation part 11.1528986 magnetization
Broyden mixing:
rms(total) = 0.44990E-01 rms(broyden)= 0.43950E-01
rms(prec ) = 0.66430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
4.9819 2.6094 2.2546 1.8733 1.0217 1.0217 0.9989 0.8120 0.8120 0.6991
0.6991 0.6404 0.3308 0.4372 0.1535 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.24630484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81430798
PAW double counting = 8896.38605175 -8908.46497287
entropy T*S EENTRO = -0.05533893
eigenvalues EBANDS = -1197.41604861
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68900151 eV
energy without entropy = -59.63366257 energy(sigma->0) = -59.67055520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2197147E-02 (-0.3214038E-04)
number of electron 75.9999965 magnetization
augmentation part 11.1555098 magnetization
Broyden mixing:
rms(total) = 0.21889E-01 rms(broyden)= 0.21879E-01
rms(prec ) = 0.32759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
5.6171 2.8685 2.1267 2.1267 1.2568 1.2568 1.0247 1.0247 0.9266 0.8209
0.6946 0.6946 0.6279 0.3308 0.4368 0.1535 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.23356639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81232229
PAW double counting = 8896.19090184 -8908.26966384
entropy T*S EENTRO = -0.05115206
eigenvalues EBANDS = -1197.43334453
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69119865 eV
energy without entropy = -59.64004659 energy(sigma->0) = -59.67414797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.3110236E-03 (-0.6057732E-04)
number of electron 75.9999966 magnetization
augmentation part 11.1599646 magnetization
Broyden mixing:
rms(total) = 0.19553E-01 rms(broyden)= 0.19295E-01
rms(prec ) = 0.29014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
6.3634 2.7188 2.3076 2.3076 1.0351 1.0351 1.2089 1.1535 1.1535 0.8748
0.8748 0.6917 0.6917 0.6265 0.3308 0.1535 0.2010 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.24478397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81226230
PAW double counting = 8895.97610045 -8908.05658993
entropy T*S EENTRO = -0.04356807
eigenvalues EBANDS = -1197.42823448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69150968 eV
energy without entropy = -59.64794161 energy(sigma->0) = -59.67698699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1841260E-03 (-0.2027811E-04)
number of electron 75.9999965 magnetization
augmentation part 11.1574558 magnetization
Broyden mixing:
rms(total) = 0.25548E-02 rms(broyden)= 0.23300E-02
rms(prec ) = 0.32164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
6.4622 3.3698 2.7093 1.9863 1.9863 1.0465 1.0465 1.1556 1.1556 0.9686
0.8386 0.8386 0.6901 0.6901 0.6275 0.3308 0.1535 0.2010 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.25414761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81300927
PAW double counting = 8896.05335555 -8908.13419620
entropy T*S EENTRO = -0.04730657
eigenvalues EBANDS = -1197.41571228
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69169380 eV
energy without entropy = -59.64438724 energy(sigma->0) = -59.67592495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1443769E-03 (-0.1426226E-05)
number of electron 75.9999965 magnetization
augmentation part 11.1571652 magnetization
Broyden mixing:
rms(total) = 0.39433E-02 rms(broyden)= 0.39192E-02
rms(prec ) = 0.58535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
6.6631 3.7100 2.6532 2.1238 2.1238 1.0275 1.0275 1.1675 1.1675 1.0871
0.9244 0.9244 0.6904 0.6904 0.7962 0.6274 0.3308 0.1535 0.2010 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.25993538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81337720
PAW double counting = 8896.15360384 -8908.23458307
entropy T*S EENTRO = -0.04749577
eigenvalues EBANDS = -1197.41010903
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69183818 eV
energy without entropy = -59.64434241 energy(sigma->0) = -59.67600626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.4192685E-04 (-0.1253200E-05)
number of electron 75.9999966 magnetization
augmentation part 11.1577870 magnetization
Broyden mixing:
rms(total) = 0.21109E-02 rms(broyden)= 0.20716E-02
rms(prec ) = 0.31493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
7.5065 4.0526 2.6244 2.3580 2.0694 1.2590 1.2590 1.0298 1.0298 1.1098
0.9686 0.9686 0.1535 0.2010 0.3308 0.6904 0.6904 0.7841 0.7841 0.6273
0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.26534648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81357541
PAW double counting = 8896.05816146 -8908.13950294
entropy T*S EENTRO = -0.04630800
eigenvalues EBANDS = -1197.40576358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69188011 eV
energy without entropy = -59.64557210 energy(sigma->0) = -59.67644411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1484055E-04 (-0.1177897E-06)
number of electron 75.9999966 magnetization
augmentation part 11.1578257 magnetization
Broyden mixing:
rms(total) = 0.23910E-02 rms(broyden)= 0.23886E-02
rms(prec ) = 0.36037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
7.6565 4.0071 2.5044 2.5044 2.0004 2.0004 1.0026 1.0026 1.2292 1.0570
1.0570 0.1535 0.2010 0.3308 0.9064 0.9064 0.9459 0.6910 0.6910 0.7804
0.6275 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.26407937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81348776
PAW double counting = 8895.99530227 -8908.07663815
entropy T*S EENTRO = -0.04625873
eigenvalues EBANDS = -1197.40701276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69189495 eV
energy without entropy = -59.64563622 energy(sigma->0) = -59.67647537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.5051437E-05 (-0.2915254E-06)
number of electron 75.9999966 magnetization
augmentation part 11.1578257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1737.56080024
-Hartree energ DENC = -7355.26204493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81342641
PAW double counting = 8895.99311292 -8908.07442552
entropy T*S EENTRO = -0.04679118
eigenvalues EBANDS = -1197.40848172
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69190000 eV
energy without entropy = -59.64510882 energy(sigma->0) = -59.67630294
--------------------------------------------------------------------------------------------------------
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 -96.6951 2 -95.7495 3 -77.5452 4 -86.7393 5 -86.6735
6 -86.5221 7 -85.1112 8 -85.2133 9 -88.7098 10 -85.1583
11 -86.0057 12 -83.3348
E-fermi : -7.1916 XC(G=0): -2.1985 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5126 2.00000
2 -31.3046 2.00000
3 -30.7009 2.00000
4 -30.5216 2.00000
5 -30.3328 2.00000
6 -29.5762 2.00000
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10 -21.0857 2.00000
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14 -13.5757 2.00000
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18 -12.1193 2.00000
19 -11.8138 2.00000
20 -11.6858 2.00000
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22 -11.4878 2.00000
23 -11.4484 2.00000
24 -11.0379 2.00000
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27 -10.5770 2.00000
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34 -8.9698 2.00000
35 -7.9430 2.00000
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38 -7.2856 1.70629
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41 -1.1122 0.00000
42 -0.0520 0.00000
43 0.8178 0.00000
44 1.0151 0.00000
45 1.2346 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.3061 2.00000
3 -30.7022 2.00000
4 -30.5227 2.00000
5 -30.3339 2.00000
6 -29.5774 2.00000
7 -29.1309 2.00000
8 -28.9991 2.00000
9 -26.1835 2.00000
10 -21.0862 2.00000
11 -15.4029 2.00000
12 -13.9815 2.00000
13 -13.9371 2.00000
14 -13.5767 2.00000
15 -13.2950 2.00000
16 -12.8616 2.00000
17 -12.7025 2.00000
18 -12.1205 2.00000
19 -11.8148 2.00000
20 -11.6868 2.00000
21 -11.6143 2.00000
22 -11.4894 2.00000
23 -11.4498 2.00000
24 -11.0393 2.00000
25 -10.8713 2.00000
26 -10.7135 2.00000
27 -10.5784 2.00000
28 -10.4424 2.00000
29 -10.1776 2.00000
30 -10.1191 2.00000
31 -9.9315 2.00000
32 -9.2452 2.00000
33 -9.1894 2.00000
34 -8.9714 2.00000
35 -7.9447 2.00000
36 -7.6094 2.01187
37 -7.3372 1.93843
38 -7.2872 1.71523
39 -7.1053 0.33949
40 -1.6729 0.00000
41 -1.0725 0.00000
42 -0.0360 0.00000
43 0.7559 0.00000
44 0.8705 0.00000
45 1.3161 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5139 2.00000
2 -31.3058 2.00000
3 -30.7022 2.00000
4 -30.5231 2.00000
5 -30.3338 2.00000
6 -29.5777 2.00000
7 -29.1308 2.00000
8 -28.9989 2.00000
9 -26.1835 2.00000
10 -21.0861 2.00000
11 -15.4030 2.00000
12 -13.9801 2.00000
13 -13.9373 2.00000
14 -13.5787 2.00000
15 -13.2953 2.00000
16 -12.8604 2.00000
17 -12.7028 2.00000
18 -12.1195 2.00000
19 -11.8167 2.00000
20 -11.6907 2.00000
21 -11.6079 2.00000
22 -11.4878 2.00000
23 -11.4500 2.00000
24 -11.0395 2.00000
25 -10.8713 2.00000
26 -10.7197 2.00000
27 -10.5779 2.00000
28 -10.4428 2.00000
29 -10.1768 2.00000
30 -10.1193 2.00000
31 -9.9288 2.00000
32 -9.2444 2.00000
33 -9.1889 2.00000
34 -8.9722 2.00000
35 -7.9458 2.00000
36 -7.6095 2.01185
37 -7.3372 1.93833
38 -7.2867 1.71229
39 -7.1059 0.34289
40 -1.6545 0.00000
41 -0.9690 0.00000
42 -0.3760 0.00000
43 0.9573 0.00000
44 1.1349 0.00000
45 1.4166 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.5138 2.00000
2 -31.3060 2.00000
3 -30.7021 2.00000
4 -30.5229 2.00000
5 -30.3342 2.00000
6 -29.5775 2.00000
7 -29.1308 2.00000
8 -28.9987 2.00000
9 -26.1835 2.00000
10 -21.0861 2.00000
11 -15.4030 2.00000
12 -13.9813 2.00000
13 -13.9369 2.00000
14 -13.5766 2.00000
15 -13.2954 2.00000
16 -12.8614 2.00000
17 -12.7025 2.00000
18 -12.1204 2.00000
19 -11.8148 2.00000
20 -11.6868 2.00000
21 -11.6145 2.00000
22 -11.4890 2.00000
23 -11.4498 2.00000
24 -11.0395 2.00000
25 -10.8715 2.00000
26 -10.7131 2.00000
27 -10.5786 2.00000
28 -10.4426 2.00000
29 -10.1779 2.00000
30 -10.1188 2.00000
31 -9.9319 2.00000
32 -9.2451 2.00000
33 -9.1895 2.00000
34 -8.9716 2.00000
35 -7.9449 2.00000
36 -7.6092 2.01191
37 -7.3373 1.93867
38 -7.2871 1.71503
39 -7.1058 0.34238
40 -1.6582 0.00000
41 -1.0795 0.00000
42 -0.0344 0.00000
43 0.5804 0.00000
44 1.0219 0.00000
45 1.3144 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.5138 2.00000
2 -31.3060 2.00000
3 -30.7021 2.00000
4 -30.5228 2.00000
5 -30.3339 2.00000
6 -29.5776 2.00000
7 -29.1306 2.00000
8 -28.9988 2.00000
9 -26.1834 2.00000
10 -21.0860 2.00000
11 -15.4031 2.00000
12 -13.9800 2.00000
13 -13.9374 2.00000
14 -13.5789 2.00000
15 -13.2954 2.00000
16 -12.8601 2.00000
17 -12.7025 2.00000
18 -12.1193 2.00000
19 -11.8165 2.00000
20 -11.6905 2.00000
21 -11.6076 2.00000
22 -11.4880 2.00000
23 -11.4506 2.00000
24 -11.0396 2.00000
25 -10.8709 2.00000
26 -10.7194 2.00000
27 -10.5780 2.00000
28 -10.4424 2.00000
29 -10.1764 2.00000
30 -10.1192 2.00000
31 -9.9290 2.00000
32 -9.2443 2.00000
33 -9.1888 2.00000
34 -8.9724 2.00000
35 -7.9457 2.00000
36 -7.6097 2.01181
37 -7.3371 1.93823
38 -7.2865 1.71122
39 -7.1055 0.34090
40 -1.6680 0.00000
41 -0.9351 0.00000
42 -0.3345 0.00000
43 0.9363 0.00000
44 1.0199 0.00000
45 1.2471 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.5137 2.00000
2 -31.3058 2.00000
3 -30.7022 2.00000
4 -30.5230 2.00000
5 -30.3341 2.00000
6 -29.5773 2.00000
7 -29.1308 2.00000
8 -28.9986 2.00000
9 -26.1834 2.00000
10 -21.0861 2.00000
11 -15.4029 2.00000
12 -13.9799 2.00000
13 -13.9374 2.00000
14 -13.5785 2.00000
15 -13.2954 2.00000
16 -12.8600 2.00000
17 -12.7027 2.00000
18 -12.1195 2.00000
19 -11.8165 2.00000
20 -11.6910 2.00000
21 -11.6072 2.00000
22 -11.4877 2.00000
23 -11.4500 2.00000
24 -11.0399 2.00000
25 -10.8710 2.00000
26 -10.7194 2.00000
27 -10.5781 2.00000
28 -10.4428 2.00000
29 -10.1768 2.00000
30 -10.1193 2.00000
31 -9.9288 2.00000
32 -9.2446 2.00000
33 -9.1887 2.00000
34 -8.9722 2.00000
35 -7.9459 2.00000
36 -7.6096 2.01184
37 -7.3369 1.93756
38 -7.2865 1.71116
39 -7.1061 0.34449
40 -1.6546 0.00000
41 -0.9402 0.00000
42 -0.3402 0.00000
43 0.7511 0.00000
44 1.1823 0.00000
45 1.2576 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.5137 2.00000
2 -31.3061 2.00000
3 -30.7020 2.00000
4 -30.5227 2.00000
5 -30.3343 2.00000
6 -29.5773 2.00000
7 -29.1304 2.00000
8 -28.9988 2.00000
9 -26.1834 2.00000
10 -21.0862 2.00000
11 -15.4029 2.00000
12 -13.9812 2.00000
13 -13.9368 2.00000
14 -13.5766 2.00000
15 -13.2952 2.00000
16 -12.8614 2.00000
17 -12.7024 2.00000
18 -12.1202 2.00000
19 -11.8148 2.00000
20 -11.6865 2.00000
21 -11.6147 2.00000
22 -11.4892 2.00000
23 -11.4497 2.00000
24 -11.0393 2.00000
25 -10.8713 2.00000
26 -10.7131 2.00000
27 -10.5787 2.00000
28 -10.4429 2.00000
29 -10.1778 2.00000
30 -10.1185 2.00000
31 -9.9320 2.00000
32 -9.2450 2.00000
33 -9.1889 2.00000
34 -8.9711 2.00000
35 -7.9448 2.00000
36 -7.6093 2.01190
37 -7.3371 1.93821
38 -7.2872 1.71541
39 -7.1057 0.34219
40 -1.6717 0.00000
41 -1.0423 0.00000
42 -0.0191 0.00000
43 0.6796 0.00000
44 0.9086 0.00000
45 1.1729 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.5127 2.00000
2 -31.3050 2.00000
3 -30.7010 2.00000
4 -30.5217 2.00000
5 -30.3331 2.00000
6 -29.5761 2.00000
7 -29.1297 2.00000
8 -28.9977 2.00000
9 -26.1822 2.00000
10 -21.0858 2.00000
11 -15.4024 2.00000
12 -13.9792 2.00000
13 -13.9368 2.00000
14 -13.5777 2.00000
15 -13.2943 2.00000
16 -12.8592 2.00000
17 -12.7018 2.00000
18 -12.1189 2.00000
19 -11.8158 2.00000
20 -11.6899 2.00000
21 -11.6066 2.00000
22 -11.4871 2.00000
23 -11.4493 2.00000
24 -11.0385 2.00000
25 -10.8701 2.00000
26 -10.7184 2.00000
27 -10.5769 2.00000
28 -10.4414 2.00000
29 -10.1754 2.00000
30 -10.1186 2.00000
31 -9.9281 2.00000
32 -9.2430 2.00000
33 -9.1874 2.00000
34 -8.9709 2.00000
35 -7.9449 2.00000
36 -7.6085 2.01205
37 -7.3359 1.93424
38 -7.2853 1.70431
39 -7.1047 0.33561
40 -1.6648 0.00000
41 -0.9085 0.00000
42 -0.3028 0.00000
43 0.8228 0.00000
44 1.1188 0.00000
45 1.3139 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.966 27.865 0.002 -0.001 -0.001 0.003 -0.001 -0.003
27.865 38.896 0.002 -0.001 -0.002 0.004 -0.002 -0.004
0.002 0.002 4.396 -0.001 0.002 8.204 -0.001 0.003
-0.001 -0.001 -0.001 4.399 0.000 -0.001 8.210 0.000
-0.001 -0.002 0.002 0.000 4.397 0.003 0.000 8.206
0.003 0.004 8.204 -0.001 0.003 15.320 -0.002 0.006
-0.001 -0.002 -0.001 8.210 0.000 -0.002 15.331 0.000
-0.003 -0.004 0.003 0.000 8.206 0.006 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
12.872 -7.010 1.449 -0.058 -0.650 -0.590 0.029 0.265
-7.010 4.071 -0.971 0.032 0.463 0.371 -0.019 -0.173
1.449 -0.971 4.731 -0.210 0.745 -1.498 0.084 -0.333
-0.058 0.032 -0.210 6.820 0.096 0.085 -2.369 -0.038
-0.650 0.463 0.745 0.096 6.070 -0.334 -0.037 -2.043
-0.590 0.371 -1.498 0.085 -0.334 0.505 -0.033 0.140
0.029 -0.019 0.084 -2.369 -0.037 -0.033 0.860 0.014
0.265 -0.173 -0.333 -0.038 -2.043 0.140 0.014 0.724
------------------------ 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 93.35251 2966.51514 -1322.31155 49.15178 29.30465 -248.64914
Hartree 1946.59883 4720.05450 688.61218 -19.32906 67.14849 -161.09917
E(xc) -407.10924 -407.80491 -408.03264 0.13223 -0.12053 -0.41379
Local -3118.48949 -8791.62305 -449.31117 -9.80232 -98.45087 395.42974
n-local -306.67609 -307.13887 -300.71494 2.37585 0.46260 0.13413
augment 150.39874 152.87183 149.89374 -2.35836 0.53053 1.50038
Kinetic 1608.60367 1637.63497 1612.18162 -18.91650 0.36780 12.59698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.2424266 -9.4117608 -9.6041307 1.2536192 -0.7573435 -0.5008729
in kB -21.2167157 -15.0793098 -15.3875204 2.0085202 -1.2133985 -0.8024872
external PRESSURE = -17.2278487 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
-----------------------------------------------------------------------------------------------
0.318E+02 -.253E+02 -.122E+02 -.313E+02 0.258E+02 0.121E+02 -.103E+01 -.634E+00 0.565E+00 -.245E-02 0.317E-02 -.590E-03
-.708E+01 0.698E+02 0.405E+01 -.322E+00 -.707E+02 -.338E+01 0.764E+01 0.672E+00 -.736E+00 0.318E-02 -.293E-02 -.275E-03
0.105E+02 0.367E+02 -.182E+03 -.231E+02 -.631E+02 0.205E+03 0.128E+02 0.263E+02 -.227E+02 0.422E-03 -.295E-02 0.101E-02
0.363E+02 -.180E+03 0.355E+03 -.331E+02 0.202E+03 -.403E+03 -.309E+01 -.215E+02 0.480E+02 -.116E-02 0.400E-02 -.270E-02
-.993E+02 -.211E+03 -.309E+03 0.119E+03 0.240E+03 0.345E+03 -.200E+02 -.293E+02 -.367E+02 -.766E-03 0.603E-02 0.176E-02
0.391E+03 -.412E+02 -.101E+03 -.440E+03 0.301E+02 0.113E+03 0.496E+02 0.110E+02 -.116E+02 -.302E-02 0.120E-02 0.175E-03
0.338E+03 -.477E+02 -.192E+03 -.368E+03 0.750E+02 0.211E+03 0.298E+02 -.273E+02 -.186E+02 -.139E-02 -.494E-02 0.439E-04
-.923E+01 0.226E+03 -.346E+03 0.181E+02 -.255E+03 0.385E+03 -.890E+01 0.290E+02 -.386E+02 0.574E-02 -.329E-03 -.335E-02
-.470E+03 -.127E+03 0.112E+03 0.516E+03 0.138E+03 -.136E+03 -.468E+02 -.110E+02 0.232E+02 0.102E-01 0.860E-03 -.533E-02
0.255E+03 0.215E+03 0.287E+03 -.283E+03 -.239E+03 -.319E+03 0.284E+02 0.238E+02 0.316E+02 0.260E-02 -.757E-03 0.340E-03
-.125E+03 -.438E+02 0.366E+03 0.149E+03 0.682E+02 -.394E+03 -.230E+02 -.239E+02 0.272E+02 0.438E-02 -.114E-01 -.224E-02
-.365E+03 0.150E+03 0.168E+02 0.376E+03 -.152E+03 -.166E+02 -.125E+02 0.261E+01 -.359E+00 0.873E-03 -.225E-02 -.474E-03
-----------------------------------------------------------------------------------------------
-.130E+02 0.202E+02 -.111E+01 0.000E+00 0.568E-13 -.135E-12 0.130E+02 -.202E+02 0.115E+01 0.186E-01 -.103E-01 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07826 7.69686 5.40524 -0.530379 -0.117716 0.436626
3.29830 3.49642 5.06717 0.239904 -0.139983 -0.068871
4.20881 6.24652 5.57566 0.187155 -0.079362 0.178415
3.18411 8.32695 3.97845 0.100761 0.190583 -0.411464
3.70915 8.60076 6.54105 -0.007821 0.118645 -0.048426
1.57370 7.36340 5.75784 0.381187 -0.063611 -0.069617
2.28037 4.57178 5.72476 0.060403 -0.004619 0.043281
3.55317 2.56020 6.31609 -0.023526 -0.250912 0.361236
5.34499 6.64835 4.96451 0.173208 0.144082 -0.017099
2.39899 2.69075 4.02880 0.347804 -0.296808 -0.033379
4.08154 4.53865 4.09250 0.016752 0.476278 -0.197815
5.53264 2.98690 5.02066 -0.945447 0.023423 -0.172888
-----------------------------------------------------------------------------------
total drift: -0.002637 -0.010464 0.020796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6918999989 eV
energy without entropy= -59.6451088183 energy(sigma->0) = -59.67630294
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.636 0.945 0.493 2.074
2 0.597 0.900 0.509 2.006
3 1.099 1.779 0.029 2.907
4 1.477 3.748 0.007 5.232
5 1.478 3.738 0.006 5.222
6 1.478 3.739 0.006 5.223
7 1.473 3.753 0.005 5.231
8 1.477 3.747 0.006 5.230
9 1.498 3.628 0.015 5.142
10 1.474 3.751 0.006 5.231
11 1.483 3.720 0.005 5.208
12 1.489 3.600 0.001 5.090
--------------------------------------------------
tot 15.66 37.05 1.09 53.80
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 196.949
User time (sec): 195.845
System time (sec): 1.104
Elapsed time (sec): 197.166
Maximum memory used (kb): 917428.
Average memory used (kb): N/A
Minor page faults: 177595
Major page faults: 0
Voluntary context switches: 4557