./neb0_image05_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 04:36:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.306 0.767 0.546- 6 1.57 4 1.58 5 1.58 3 1.83
2 0.301 0.365 0.501- 8 1.58 10 1.58 11 1.59 7 1.60
3 0.407 0.615 0.562- 9 1.36 1 1.83
4 0.322 0.826 0.400- 1 1.58
5 0.370 0.862 0.655- 1 1.58
6 0.155 0.740 0.579- 1 1.57
7 0.206 0.478 0.564- 2 1.60
8 0.357 0.280 0.621- 2 1.58
9 0.527 0.648 0.506- 3 1.36
10 0.205 0.282 0.406- 2 1.58
11 0.418 0.417 0.407- 2 1.59
12 0.650 0.295 0.501-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.306075690 0.767059080 0.545513880
0.300852050 0.364839030 0.500733580
0.407461070 0.615114050 0.562278330
0.321875510 0.826031520 0.399657060
0.369900210 0.861573350 0.655053850
0.154779750 0.740069470 0.579424860
0.206252830 0.477557440 0.563757790
0.357446640 0.279582740 0.621163670
0.527058900 0.647592340 0.505946270
0.204851540 0.281706320 0.406491080
0.417851410 0.417043350 0.406618000
0.649998090 0.294583180 0.500632360
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)
0.30607569 0.76705908 0.54551388
0.30085205 0.36483903 0.50073358
0.40746107 0.61511405 0.56227833
0.32187551 0.82603152 0.39965706
0.36990021 0.86157335 0.65505385
0.15477975 0.74006947 0.57942486
0.20625283 0.47755744 0.56375779
0.35744664 0.27958274 0.62116367
0.52705890 0.64759234 0.50594627
0.20485154 0.28170632 0.40649108
0.41785141 0.41704335 0.40661800
0.64999809 0.29458318 0.50063236
position of ions in cartesian coordinates (Angst):
3.06075690 7.67059080 5.45513880
3.00852050 3.64839030 5.00733580
4.07461070 6.15114050 5.62278330
3.21875510 8.26031520 3.99657060
3.69900210 8.61573350 6.55053850
1.54779750 7.40069470 5.79424860
2.06252830 4.77557440 5.63757790
3.57446640 2.79582740 6.21163670
5.27058900 6.47592340 5.05946270
2.04851540 2.81706320 4.06491080
4.17851410 4.17043350 4.06618000
6.49998090 2.94583180 5.00632360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 4059 (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) : 0.7858931E+03 (-0.2595029E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -6947.32479020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57620401
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00525328
eigenvalues EBANDS = -460.46329773
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.89306620 eV
energy without entropy = 785.89831949 energy(sigma->0) = 785.89481730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6882488E+03 (-0.6719683E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -6947.32479020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57620401
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00094554
eigenvalues EBANDS = -1148.71827553
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.64428723 eV
energy without entropy = 97.64334168 energy(sigma->0) = 97.64397204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1598113E+03 (-0.1591136E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -6947.32479020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57620401
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00242697
eigenvalues EBANDS = -1308.53106377
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.16701959 eV
energy without entropy = -62.16944656 energy(sigma->0) = -62.16782858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4292843E+01 (-0.4282166E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -6947.32479020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57620401
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01167326
eigenvalues EBANDS = -1312.83315334
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.45986287 eV
energy without entropy = -66.47153613 energy(sigma->0) = -66.46375396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.8389297E-01 (-0.8373244E-01)
number of electron 76.0000000 magnetization
augmentation part 12.0737639 magnetization
Broyden mixing:
rms(total) = 0.20696E+01 rms(broyden)= 0.20658E+01
rms(prec ) = 0.25490E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -6947.32479020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57620401
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -1312.91696925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.54375584 eV
energy without entropy = -66.55535204 energy(sigma->0) = -66.54762124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.1922324E+01 (-0.9338026E+01)
number of electron 75.9999964 magnetization
augmentation part 10.9942315 magnetization
Broyden mixing:
rms(total) = 0.20001E+01 rms(broyden)= 0.19968E+01
rms(prec ) = 0.26706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7045.71586454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53606660
PAW double counting = 6548.06836583 -6563.00142372
entropy T*S EENTRO = -0.14766987
eigenvalues EBANDS = -1216.38974444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.62143161 eV
energy without entropy = -64.47376173 energy(sigma->0) = -64.57220831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3252298E+01 (-0.3668553E+01)
number of electron 75.9999998 magnetization
augmentation part 11.2934876 magnetization
Broyden mixing:
rms(total) = 0.10612E+01 rms(broyden)= 0.10572E+01
rms(prec ) = 0.14469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
1.3582 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7045.95379338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22024246
PAW double counting = 7042.15696010 -7056.09989319
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -1213.73308506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.36913389 eV
energy without entropy = -61.38073053 energy(sigma->0) = -61.37299944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1822421E+01 (-0.1281937E+00)
number of electron 75.9999990 magnetization
augmentation part 11.1549447 magnetization
Broyden mixing:
rms(total) = 0.35018E+00 rms(broyden)= 0.34946E+00
rms(prec ) = 0.41008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
1.9170 1.0192 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7054.97938963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05331236
PAW double counting = 8125.86128968 -8139.04038699
entropy T*S EENTRO = -0.08496444
eigenvalues EBANDS = -1204.38541262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54671309 eV
energy without entropy = -59.46174865 energy(sigma->0) = -59.51839161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5851184E+00 (-0.6251508E+00)
number of electron 75.9999965 magnetization
augmentation part 11.0203893 magnetization
Broyden mixing:
rms(total) = 0.13062E+01 rms(broyden)= 0.13012E+01
rms(prec ) = 0.19545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
1.9237 1.0635 0.3183 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7056.64436771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33090514
PAW double counting = 8960.13349742 -8972.46395378
entropy T*S EENTRO = -0.12615538
eigenvalues EBANDS = -1204.39059574
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13183150 eV
energy without entropy = -60.00567613 energy(sigma->0) = -60.08977971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.3413468E+00 (-0.8310782E+00)
number of electron 75.9999998 magnetization
augmentation part 11.2385866 magnetization
Broyden mixing:
rms(total) = 0.65976E+00 rms(broyden)= 0.65022E+00
rms(prec ) = 0.10113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
2.3458 1.0027 1.0027 0.3011 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7058.12991830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37343382
PAW double counting = 8971.89203209 -8984.19125180
entropy T*S EENTRO = 0.04911448
eigenvalues EBANDS = -1202.81273356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.79048473 eV
energy without entropy = -59.83959921 energy(sigma->0) = -59.80685622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 998
total energy-change (2. order) :-0.1314354E+00 (-0.6017116E+00)
number of electron 75.9999970 magnetization
augmentation part 11.0101070 magnetization
Broyden mixing:
rms(total) = 0.12645E+01 rms(broyden)= 0.12610E+01
rms(prec ) = 0.19399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
2.3620 1.1101 1.1101 0.3010 0.3010 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.01998505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54293887
PAW double counting = 9157.75530599 -9169.92653192
entropy T*S EENTRO = -0.12976855
eigenvalues EBANDS = -1201.17271804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.92192015 eV
energy without entropy = -59.79215160 energy(sigma->0) = -59.87866397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.3785722E+00 (-0.2775569E+00)
number of electron 75.9999998 magnetization
augmentation part 11.2240882 magnetization
Broyden mixing:
rms(total) = 0.62434E+00 rms(broyden)= 0.61811E+00
rms(prec ) = 0.97541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
2.4053 1.4161 1.0118 0.6118 0.3068 0.3068 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7061.03714783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57744173
PAW double counting = 9139.94861121 -9152.12170289
entropy T*S EENTRO = 0.03868147
eigenvalues EBANDS = -1199.97807020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54334797 eV
energy without entropy = -59.58202944 energy(sigma->0) = -59.55624179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) : 0.3864903E-02 (-0.4481338E-02)
number of electron 75.9999985 magnetization
augmentation part 11.1368262 magnetization
Broyden mixing:
rms(total) = 0.12748E+00 rms(broyden)= 0.12506E+00
rms(prec ) = 0.18372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
2.3953 1.5280 0.9968 0.5450 0.4235 0.2981 0.2981 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.87470642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55217144
PAW double counting = 9125.95514306 -9138.10326906
entropy T*S EENTRO = -0.12215346
eigenvalues EBANDS = -1199.97550716
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53948307 eV
energy without entropy = -59.41732960 energy(sigma->0) = -59.49876524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.3633583E-01 (-0.2909302E-02)
number of electron 75.9999995 magnetization
augmentation part 11.2004315 magnetization
Broyden mixing:
rms(total) = 0.40571E+00 rms(broyden)= 0.40493E+00
rms(prec ) = 0.63873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
2.5068 2.1249 1.0317 0.8731 0.8731 0.3033 0.3033 0.3487 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.78006810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52617713
PAW double counting = 9102.56175165 -9114.70115452
entropy T*S EENTRO = -0.02590666
eigenvalues EBANDS = -1200.18545694
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.57581890 eV
energy without entropy = -59.54991224 energy(sigma->0) = -59.56718334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) : 0.1464901E-01 (-0.2583808E-03)
number of electron 75.9999993 magnetization
augmentation part 11.1950960 magnetization
Broyden mixing:
rms(total) = 0.35413E+00 rms(broyden)= 0.35412E+00
rms(prec ) = 0.55544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.6261 2.2587 1.2978 0.8907 0.8907 0.8711 0.3039 0.3039 0.3698 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.60296152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52734244
PAW double counting = 9080.39982110 -9092.52249417
entropy T*S EENTRO = -0.03974388
eigenvalues EBANDS = -1200.35197240
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56116989 eV
energy without entropy = -59.52142601 energy(sigma->0) = -59.54792193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1520328E-01 (-0.1147928E-02)
number of electron 75.9999987 magnetization
augmentation part 11.1495666 magnetization
Broyden mixing:
rms(total) = 0.40059E-01 rms(broyden)= 0.33781E-01
rms(prec ) = 0.51052E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.8408 2.2758 1.6633 0.9767 0.8537 0.8537 0.4805 0.3044 0.3044 0.3785
0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.29785530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52570174
PAW double counting = 9070.82008349 -9082.93669938
entropy T*S EENTRO = -0.11228224
eigenvalues EBANDS = -1200.57375346
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54596660 eV
energy without entropy = -59.43368437 energy(sigma->0) = -59.50853919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.1562574E-01 (-0.1525738E-03)
number of electron 75.9999987 magnetization
augmentation part 11.1588959 magnetization
Broyden mixing:
rms(total) = 0.51418E-01 rms(broyden)= 0.51363E-01
rms(prec ) = 0.79018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.8781 2.0531 2.0531 0.8888 0.8888 0.9167 0.9167 0.1405 0.3042 0.3042
0.3676 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.25504436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51442399
PAW double counting = 9075.40860227 -9087.52698497
entropy T*S EENTRO = -0.10027582
eigenvalues EBANDS = -1200.63115199
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56159234 eV
energy without entropy = -59.46131652 energy(sigma->0) = -59.52816707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.1888343E-02 (-0.4898786E-04)
number of electron 75.9999989 magnetization
augmentation part 11.1636328 magnetization
Broyden mixing:
rms(total) = 0.94336E-01 rms(broyden)= 0.94285E-01
rms(prec ) = 0.14650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
3.6691 2.4041 2.2820 1.0326 1.0326 0.9105 0.9105 0.8898 0.1405 0.3042
0.3042 0.3634 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.25155765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51394982
PAW double counting = 9082.05996686 -9094.18141659
entropy T*S EENTRO = -0.09311350
eigenvalues EBANDS = -1200.64014816
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56348069 eV
energy without entropy = -59.47036719 energy(sigma->0) = -59.53244285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 865
total energy-change (2. order) :-0.1168475E-02 (-0.3368385E-03)
number of electron 75.9999986 magnetization
augmentation part 11.1418547 magnetization
Broyden mixing:
rms(total) = 0.90652E-01 rms(broyden)= 0.90114E-01
rms(prec ) = 0.14117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
4.0715 2.5312 2.2793 1.1865 1.1865 0.9918 0.8895 0.8895 0.5603 0.1405
0.3042 0.3042 0.3737 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.11712175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51155246
PAW double counting = 9085.55534366 -9097.68080283
entropy T*S EENTRO = -0.12054914
eigenvalues EBANDS = -1200.74191011
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56464916 eV
energy without entropy = -59.44410002 energy(sigma->0) = -59.52446611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.6776677E-03 (-0.6305800E-04)
number of electron 75.9999987 magnetization
augmentation part 11.1497543 magnetization
Broyden mixing:
rms(total) = 0.23151E-01 rms(broyden)= 0.23074E-01
rms(prec ) = 0.36223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
4.4155 2.7035 2.3353 1.7399 0.9963 0.9963 0.9025 0.9025 0.6859 0.1405
0.3042 0.3042 0.3962 0.3705 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.13046801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50940023
PAW double counting = 9087.48040955 -9099.60745110
entropy T*S EENTRO = -0.11134933
eigenvalues EBANDS = -1200.73470672
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56532683 eV
energy without entropy = -59.45397750 energy(sigma->0) = -59.52821039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6642252E-03 (-0.3747712E-05)
number of electron 75.9999987 magnetization
augmentation part 11.1515615 magnetization
Broyden mixing:
rms(total) = 0.82051E-02 rms(broyden)= 0.81012E-02
rms(prec ) = 0.12700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
5.3091 2.8335 2.1426 2.1426 0.9694 0.9694 0.9612 0.8869 0.8869 0.6976
0.1405 0.3042 0.3042 0.3704 0.3556 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.13233108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50845187
PAW double counting = 9087.86311056 -9099.99048264
entropy T*S EENTRO = -0.10913871
eigenvalues EBANDS = -1200.73443960
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56599106 eV
energy without entropy = -59.45685235 energy(sigma->0) = -59.52961149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4132645E-03 (-0.1710490E-05)
number of electron 75.9999987 magnetization
augmentation part 11.1512259 magnetization
Broyden mixing:
rms(total) = 0.11447E-01 rms(broyden)= 0.11445E-01
rms(prec ) = 0.17874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
6.4556 3.0642 2.2963 2.2963 1.5698 1.0508 1.0508 0.8829 0.8829 0.8410
0.7018 0.1405 0.3042 0.3042 0.3704 0.3539 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.12620043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50765436
PAW double counting = 9087.43096960 -9099.55833598
entropy T*S EENTRO = -0.10963660
eigenvalues EBANDS = -1200.73969382
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56640432 eV
energy without entropy = -59.45676772 energy(sigma->0) = -59.52985879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.3033696E-03 (-0.1028806E-04)
number of electron 75.9999988 magnetization
augmentation part 11.1550452 magnetization
Broyden mixing:
rms(total) = 0.20837E-01 rms(broyden)= 0.20756E-01
rms(prec ) = 0.32501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
6.5950 3.0926 2.5207 2.3193 1.8532 0.9073 0.9073 0.9572 0.9572 0.8355
0.8355 0.6534 0.1405 0.3042 0.3042 0.3706 0.3528 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.14789172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50755776
PAW double counting = 9086.90832246 -9099.03550619
entropy T*S EENTRO = -0.10479617
eigenvalues EBANDS = -1200.72323237
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56670769 eV
energy without entropy = -59.46191152 energy(sigma->0) = -59.53177563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1678596E-04 (-0.5471203E-05)
number of electron 75.9999987 magnetization
augmentation part 11.1522141 magnetization
Broyden mixing:
rms(total) = 0.31584E-02 rms(broyden)= 0.30030E-02
rms(prec ) = 0.46294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
7.1123 3.5017 2.6361 2.0309 2.0309 1.2493 1.0240 1.0240 0.9715 0.8742
0.8742 0.6770 0.6770 0.1405 0.3042 0.3042 0.3706 0.3529 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.14328879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50789489
PAW double counting = 9086.53955536 -9098.66644062
entropy T*S EENTRO = -0.10838293
eigenvalues EBANDS = -1200.72486737
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56669090 eV
energy without entropy = -59.45830797 energy(sigma->0) = -59.53056326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.9207777E-04 (-0.1029585E-05)
number of electron 75.9999987 magnetization
augmentation part 11.1532933 magnetization
Broyden mixing:
rms(total) = 0.61811E-02 rms(broyden)= 0.61729E-02
rms(prec ) = 0.96700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
7.4163 3.6954 2.7280 2.2788 2.2788 1.6405 0.9722 0.9722 0.9454 0.9454
0.8761 0.8761 0.7590 0.5978 0.1405 0.3042 0.3042 0.3707 0.3528 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.14732530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50778047
PAW double counting = 9086.63689417 -9098.76361114
entropy T*S EENTRO = -0.10702030
eigenvalues EBANDS = -1200.72233942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56678298 eV
energy without entropy = -59.45976268 energy(sigma->0) = -59.53110955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.7787214E-05 (-0.3988198E-06)
number of electron 75.9999987 magnetization
augmentation part 11.1532933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1446.29633476
-Hartree energ DENC = -7060.14543404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50774685
PAW double counting = 9086.54759859 -9098.67419854
entropy T*S EENTRO = -0.10788328
eigenvalues EBANDS = -1200.72345889
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.56679077 eV
energy without entropy = -59.45890749 energy(sigma->0) = -59.53082968
--------------------------------------------------------------------------------------------------------
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 -96.4683 2 -96.0326 3 -76.8953 4 -86.4923 5 -86.4545
6 -86.4682 7 -86.0445 8 -85.7311 9 -88.2832 10 -85.6639
11 -85.9247 12 -83.2648
E-fermi : -7.0502 XC(G=0): -2.2547 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9741 2.00000
2 -31.1099 2.00000
3 -30.7136 2.00000
4 -30.4573 2.00000
5 -30.4256 2.00000
6 -29.9670 2.00000
7 -29.7563 2.00000
8 -29.6696 2.00000
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11 -15.1014 2.00000
12 -14.2111 2.00000
13 -13.7464 2.00000
14 -13.2391 2.00000
15 -13.0115 2.00000
16 -12.6504 2.00000
17 -12.5394 2.00000
18 -12.4145 2.00000
19 -12.2344 2.00000
20 -12.0762 2.00000
21 -11.4384 2.00000
22 -11.3361 2.00000
23 -11.3111 2.00000
24 -10.8901 2.00000
25 -10.8647 2.00000
26 -10.7689 2.00000
27 -10.6918 2.00000
28 -10.6410 2.00000
29 -10.5865 2.00000
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31 -10.2998 2.00000
32 -9.7758 2.00000
33 -9.6388 2.00000
34 -9.5907 2.00000
35 -7.7357 2.00001
36 -7.1583 1.78328
37 -7.1536 1.75841
38 -7.1509 1.74425
39 -7.0117 0.68093
40 -1.4724 0.00000
41 -1.0143 0.00000
42 0.1632 0.00000
43 0.8669 0.00000
44 1.0907 0.00000
45 1.2301 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9753 2.00000
2 -31.1116 2.00000
3 -30.7150 2.00000
4 -30.4584 2.00000
5 -30.4268 2.00000
6 -29.9685 2.00000
7 -29.7576 2.00000
8 -29.6708 2.00000
9 -25.8165 2.00000
10 -20.7254 2.00000
11 -15.1020 2.00000
12 -14.2116 2.00000
13 -13.7473 2.00000
14 -13.2400 2.00000
15 -13.0125 2.00000
16 -12.6513 2.00000
17 -12.5407 2.00000
18 -12.4155 2.00000
19 -12.2354 2.00000
20 -12.0773 2.00000
21 -11.4396 2.00000
22 -11.3374 2.00000
23 -11.3127 2.00000
24 -10.8913 2.00000
25 -10.8660 2.00000
26 -10.7705 2.00000
27 -10.6933 2.00000
28 -10.6420 2.00000
29 -10.5881 2.00000
30 -10.5046 2.00000
31 -10.3012 2.00000
32 -9.7776 2.00000
33 -9.6409 2.00000
34 -9.5925 2.00000
35 -7.7371 2.00001
36 -7.1601 1.79230
37 -7.1553 1.76763
38 -7.1525 1.75272
39 -7.0136 0.69590
40 -1.4924 0.00000
41 -0.9673 0.00000
42 0.1952 0.00000
43 0.7330 0.00000
44 0.9256 0.00000
45 1.3735 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9754 2.00000
2 -31.1111 2.00000
3 -30.7149 2.00000
4 -30.4587 2.00000
5 -30.4269 2.00000
6 -29.9683 2.00000
7 -29.7579 2.00000
8 -29.6710 2.00000
9 -25.8165 2.00000
10 -20.7254 2.00000
11 -15.1021 2.00000
12 -14.2116 2.00000
13 -13.7475 2.00000
14 -13.2405 2.00000
15 -13.0122 2.00000
16 -12.6512 2.00000
17 -12.5413 2.00000
18 -12.4151 2.00000
19 -12.2361 2.00000
20 -12.0776 2.00000
21 -11.4358 2.00000
22 -11.3369 2.00000
23 -11.3135 2.00000
24 -10.8910 2.00000
25 -10.8669 2.00000
26 -10.7687 2.00000
27 -10.6956 2.00000
28 -10.6490 2.00000
29 -10.5869 2.00000
30 -10.4992 2.00000
31 -10.3013 2.00000
32 -9.7773 2.00000
33 -9.6414 2.00000
34 -9.5924 2.00000
35 -7.7384 2.00001
36 -7.1601 1.79215
37 -7.1552 1.76689
38 -7.1525 1.75278
39 -7.0138 0.69764
40 -1.4677 0.00000
41 -0.8273 0.00000
42 -0.3179 0.00000
43 1.1131 0.00000
44 1.2429 0.00000
45 1.5317 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9753 2.00000
2 -31.1116 2.00000
3 -30.7153 2.00000
4 -30.4585 2.00000
5 -30.4267 2.00000
6 -29.9686 2.00000
7 -29.7574 2.00000
8 -29.6706 2.00000
9 -25.8165 2.00000
10 -20.7254 2.00000
11 -15.1021 2.00000
12 -14.2116 2.00000
13 -13.7472 2.00000
14 -13.2399 2.00000
15 -13.0127 2.00000
16 -12.6512 2.00000
17 -12.5409 2.00000
18 -12.4156 2.00000
19 -12.2354 2.00000
20 -12.0770 2.00000
21 -11.4399 2.00000
22 -11.3372 2.00000
23 -11.3126 2.00000
24 -10.8911 2.00000
25 -10.8660 2.00000
26 -10.7705 2.00000
27 -10.6932 2.00000
28 -10.6423 2.00000
29 -10.5884 2.00000
30 -10.5047 2.00000
31 -10.3014 2.00000
32 -9.7776 2.00000
33 -9.6402 2.00000
34 -9.5925 2.00000
35 -7.7373 2.00001
36 -7.1599 1.79135
37 -7.1552 1.76695
38 -7.1526 1.75297
39 -7.0141 0.69988
40 -1.4741 0.00000
41 -0.9725 0.00000
42 0.1866 0.00000
43 0.5612 0.00000
44 1.1026 0.00000
45 1.3691 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9753 2.00000
2 -31.1113 2.00000
3 -30.7152 2.00000
4 -30.4586 2.00000
5 -30.4267 2.00000
6 -29.9680 2.00000
7 -29.7575 2.00000
8 -29.6709 2.00000
9 -25.8164 2.00000
10 -20.7254 2.00000
11 -15.1023 2.00000
12 -14.2116 2.00000
13 -13.7472 2.00000
14 -13.2404 2.00000
15 -13.0122 2.00000
16 -12.6510 2.00000
17 -12.5409 2.00000
18 -12.4151 2.00000
19 -12.2358 2.00000
20 -12.0776 2.00000
21 -11.4357 2.00000
22 -11.3371 2.00000
23 -11.3137 2.00000
24 -10.8914 2.00000
25 -10.8666 2.00000
26 -10.7687 2.00000
27 -10.6960 2.00000
28 -10.6488 2.00000
29 -10.5872 2.00000
30 -10.4993 2.00000
31 -10.3011 2.00000
32 -9.7767 2.00000
33 -9.6411 2.00000
34 -9.5923 2.00000
35 -7.7380 2.00001
36 -7.1602 1.79245
37 -7.1552 1.76727
38 -7.1524 1.75233
39 -7.0133 0.69362
40 -1.4834 0.00000
41 -0.7879 0.00000
42 -0.2637 0.00000
43 0.9916 0.00000
44 1.1639 0.00000
45 1.2450 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9752 2.00000
2 -31.1110 2.00000
3 -30.7152 2.00000
4 -30.4586 2.00000
5 -30.4269 2.00000
6 -29.9680 2.00000
7 -29.7574 2.00000
8 -29.6711 2.00000
9 -25.8164 2.00000
10 -20.7254 2.00000
11 -15.1022 2.00000
12 -14.2116 2.00000
13 -13.7472 2.00000
14 -13.2403 2.00000
15 -13.0122 2.00000
16 -12.6508 2.00000
17 -12.5412 2.00000
18 -12.4152 2.00000
19 -12.2358 2.00000
20 -12.0776 2.00000
21 -11.4353 2.00000
22 -11.3370 2.00000
23 -11.3135 2.00000
24 -10.8913 2.00000
25 -10.8668 2.00000
26 -10.7686 2.00000
27 -10.6961 2.00000
28 -10.6488 2.00000
29 -10.5873 2.00000
30 -10.4991 2.00000
31 -10.3013 2.00000
32 -9.7769 2.00000
33 -9.6414 2.00000
34 -9.5922 2.00000
35 -7.7383 2.00001
36 -7.1601 1.79206
37 -7.1551 1.76664
38 -7.1523 1.75168
39 -7.0138 0.69720
40 -1.4672 0.00000
41 -0.7891 0.00000
42 -0.2673 0.00000
43 0.7688 0.00000
44 1.1054 0.00000
45 1.5385 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9752 2.00000
2 -31.1114 2.00000
3 -30.7155 2.00000
4 -30.4585 2.00000
5 -30.4267 2.00000
6 -29.9681 2.00000
7 -29.7573 2.00000
8 -29.6708 2.00000
9 -25.8164 2.00000
10 -20.7254 2.00000
11 -15.1019 2.00000
12 -14.2116 2.00000
13 -13.7473 2.00000
14 -13.2399 2.00000
15 -13.0124 2.00000
16 -12.6515 2.00000
17 -12.5405 2.00000
18 -12.4152 2.00000
19 -12.2354 2.00000
20 -12.0773 2.00000
21 -11.4395 2.00000
22 -11.3372 2.00000
23 -11.3124 2.00000
24 -10.8911 2.00000
25 -10.8660 2.00000
26 -10.7705 2.00000
27 -10.6934 2.00000
28 -10.6422 2.00000
29 -10.5883 2.00000
30 -10.5051 2.00000
31 -10.3017 2.00000
32 -9.7771 2.00000
33 -9.6403 2.00000
34 -9.5926 2.00000
35 -7.7372 2.00001
36 -7.1601 1.79207
37 -7.1552 1.76707
38 -7.1525 1.75249
39 -7.0141 0.70025
40 -1.4900 0.00000
41 -0.9292 0.00000
42 0.2182 0.00000
43 0.6541 0.00000
44 0.9314 0.00000
45 1.1962 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9742 2.00000
2 -31.1103 2.00000
3 -30.7144 2.00000
4 -30.4575 2.00000
5 -30.4255 2.00000
6 -29.9671 2.00000
7 -29.7565 2.00000
8 -29.6696 2.00000
9 -25.8153 2.00000
10 -20.7251 2.00000
11 -15.1018 2.00000
12 -14.2114 2.00000
13 -13.7466 2.00000
14 -13.2396 2.00000
15 -13.0110 2.00000
16 -12.6501 2.00000
17 -12.5402 2.00000
18 -12.4142 2.00000
19 -12.2351 2.00000
20 -12.0768 2.00000
21 -11.4347 2.00000
22 -11.3360 2.00000
23 -11.3128 2.00000
24 -10.8900 2.00000
25 -10.8661 2.00000
26 -10.7677 2.00000
27 -10.6953 2.00000
28 -10.6479 2.00000
29 -10.5862 2.00000
30 -10.4982 2.00000
31 -10.2999 2.00000
32 -9.7755 2.00000
33 -9.6396 2.00000
34 -9.5907 2.00000
35 -7.7373 2.00001
36 -7.1589 1.78618
37 -7.1540 1.76083
38 -7.1511 1.74532
39 -7.0124 0.68639
40 -1.4797 0.00000
41 -0.7531 0.00000
42 -0.2183 0.00000
43 0.8524 0.00000
44 1.1973 0.00000
45 1.2775 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
19.939 27.828 0.003 -0.001 -0.004 0.006 -0.001 -0.008
27.828 38.843 0.004 -0.001 -0.006 0.008 -0.002 -0.011
0.003 0.004 4.392 -0.000 0.002 8.196 -0.000 0.004
-0.001 -0.001 -0.000 4.395 -0.000 -0.000 8.201 -0.000
-0.004 -0.006 0.002 -0.000 4.394 0.004 -0.000 8.200
0.006 0.008 8.196 -0.000 0.004 15.305 -0.000 0.007
-0.001 -0.002 -0.000 8.201 -0.000 -0.000 15.315 -0.001
-0.008 -0.011 0.004 -0.000 8.200 0.007 -0.001 15.312
total augmentation occupancy for first ion, spin component: 1
12.823 -6.975 1.333 0.106 -0.754 -0.543 -0.041 0.305
-6.975 4.047 -0.915 -0.063 0.534 0.346 0.023 -0.199
1.333 -0.915 4.839 0.006 0.719 -1.531 -0.003 -0.326
0.106 -0.063 0.006 6.542 -0.005 -0.002 -2.259 0.004
-0.754 0.534 0.719 -0.005 6.184 -0.327 0.004 -2.093
-0.543 0.346 -1.531 -0.002 -0.327 0.515 0.002 0.138
-0.041 0.023 -0.003 -2.259 0.004 0.002 0.815 -0.003
0.305 -0.199 -0.326 0.004 -2.093 0.138 -0.003 0.745
------------------------ 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 543.48922 2486.33743 -1583.53486 32.61860 185.20275 -181.70565
Hartree 2328.96504 4286.29061 444.86855 -28.61676 163.34431 -105.61632
E(xc) -407.15375 -407.66698 -407.93568 0.20637 -0.05792 -0.35055
Local -3941.76666 -7886.18368 53.03870 10.96468 -346.14012 273.58555
n-local -301.71183 -308.90666 -301.00731 1.02763 1.69925 -0.10740
augment 148.77232 154.06731 150.01971 -1.75667 -0.27237 1.46219
Kinetic 1598.58759 1646.87193 1613.12021 -13.23453 -3.18670 12.94590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7394340 -9.1114032 -11.3520378 1.2093196 0.5892009 0.2137118
in kB -17.2064777 -14.5980836 -18.1879775 1.9375444 0.9440044 0.3424042
external PRESSURE = -16.6641796 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
-----------------------------------------------------------------------------------------------
0.205E+02 -.336E+02 -.130E+02 -.195E+02 0.333E+02 0.133E+02 -.831E+00 0.428E+00 -.343E+00 0.268E-02 -.376E-02 0.383E-03
0.321E+02 0.596E+02 0.873E+01 -.331E+02 -.617E+02 -.927E+01 0.993E+00 0.175E+01 0.648E+00 -.357E-03 0.292E-02 0.168E-03
0.183E+02 0.392E+02 -.168E+03 -.335E+02 -.655E+02 0.186E+03 0.154E+02 0.265E+02 -.182E+02 -.415E-03 0.192E-02 -.726E-03
0.142E+02 -.182E+03 0.356E+03 -.920E+01 0.202E+03 -.403E+03 -.502E+01 -.193E+02 0.470E+02 0.150E-02 -.396E-02 0.131E-02
-.110E+03 -.225E+03 -.296E+03 0.130E+03 0.255E+03 0.332E+03 -.205E+02 -.303E+02 -.353E+02 0.842E-03 -.559E-02 -.677E-03
0.383E+03 -.721E+02 -.104E+03 -.433E+03 0.631E+02 0.115E+03 0.501E+02 0.904E+01 -.112E+02 0.456E-02 -.244E-02 0.199E-04
0.319E+03 -.339E+02 -.153E+03 -.349E+03 0.651E+02 0.173E+03 0.299E+02 -.313E+02 -.198E+02 0.465E-02 0.445E-02 -.615E-03
-.700E+02 0.225E+03 -.314E+03 0.892E+02 -.252E+03 0.353E+03 -.192E+02 0.273E+02 -.390E+02 -.284E-02 0.270E-02 0.768E-03
-.454E+03 -.105E+03 0.933E+02 0.501E+03 0.113E+03 -.114E+03 -.470E+02 -.728E+01 0.205E+02 -.110E-01 -.484E-03 0.422E-02
0.260E+03 0.213E+03 0.253E+03 -.291E+03 -.239E+03 -.283E+03 0.308E+02 0.258E+02 0.303E+02 0.435E-03 0.183E-02 -.204E-03
-.189E+03 0.299E+02 0.330E+03 0.227E+03 -.160E+02 -.359E+03 -.384E+02 -.139E+02 0.294E+02 -.458E-02 0.791E-02 0.987E-03
-.220E+03 0.961E+02 0.339E+01 0.221E+03 -.964E+02 -.346E+01 -.831E+00 0.207E+00 0.777E-01 -.103E-02 0.173E-02 -.267E-03
-----------------------------------------------------------------------------------------------
0.458E+01 0.110E+02 -.402E+01 0.000E+00 0.114E-12 -.924E-13 -.456E+01 -.110E+02 0.402E+01 -.555E-02 0.722E-02 0.536E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06076 7.67059 5.45514 0.123200 0.143472 -0.001933
3.00852 3.64839 5.00734 -0.057899 -0.270889 0.101490
4.07461 6.15114 5.62278 0.208104 0.176552 0.233405
3.21876 8.26032 3.99657 -0.030848 0.004100 0.056121
3.69900 8.61573 6.55054 -0.013533 0.178503 0.008510
1.54780 7.40069 5.79425 0.012005 0.008277 -0.004681
2.06253 4.77557 5.63758 0.006816 -0.144137 -0.264230
3.57447 2.79583 6.21164 -0.051556 0.006225 -0.197899
5.27059 6.47592 5.05946 0.090919 0.135392 -0.021799
2.04852 2.81706 4.06491 0.013318 -0.280937 0.042134
4.17851 4.17043 4.06618 -0.309579 0.061796 0.033436
6.49998 2.94583 5.00632 0.009053 -0.018354 0.015446
-----------------------------------------------------------------------------------
total drift: 0.010662 0.001649 -0.001271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5667907683 eV
energy without entropy= -59.4589074888 energy(sigma->0) = -59.53082968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.637 0.945 0.490 2.073
2 0.611 0.945 0.546 2.101
3 1.088 1.809 0.028 2.925
4 1.477 3.742 0.006 5.226
5 1.477 3.741 0.006 5.225
6 1.477 3.745 0.006 5.228
7 1.476 3.748 0.006 5.230
8 1.476 3.746 0.006 5.228
9 1.497 3.626 0.015 5.138
10 1.475 3.752 0.006 5.233
11 1.478 3.741 0.006 5.225
12 1.495 3.552 0.000 5.047
--------------------------------------------------
tot 15.66 37.09 1.12 53.88
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 196.140
User time (sec): 195.164
System time (sec): 0.976
Elapsed time (sec): 196.246
Maximum memory used (kb): 912820.
Average memory used (kb): N/A
Minor page faults: 198247
Major page faults: 0
Voluntary context switches: 2821