./iterations/neb0_image06_iter8_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:17:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.313 0.772 0.533- 4 1.57 6 1.58 5 1.59 3 1.85
2 0.325 0.354 0.535- 10 1.61 8 1.68 7 1.71 11 2.11
3 0.406 0.613 0.518- 9 1.36 1 1.85
4 0.317 0.854 0.399- 1 1.57
5 0.385 0.852 0.650- 1 1.59
6 0.166 0.733 0.575- 1 1.58
7 0.198 0.434 0.618- 2 1.71
8 0.324 0.218 0.635- 2 1.68
9 0.527 0.655 0.475- 3 1.36
10 0.268 0.309 0.392- 2 1.61
11 0.447 0.458 0.398- 2 2.11
12 0.549 0.321 0.519-
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)
0.313477700 0.772093780 0.532821310
0.324572350 0.353678470 0.535493540
0.405677790 0.612565890 0.518484110
0.317306930 0.853630770 0.398835610
0.384847880 0.851546180 0.650164210
0.166337340 0.733428820 0.575173430
0.197776560 0.434186680 0.617740190
0.323644700 0.218264870 0.634641370
0.526879250 0.655170520 0.474639280
0.267858500 0.309235590 0.391664720
0.446761270 0.457800470 0.398389520
0.549263470 0.321149750 0.519223470
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)
0.31347770 0.77209378 0.53282131
0.32457235 0.35367847 0.53549354
0.40567779 0.61256589 0.51848411
0.31730693 0.85363077 0.39883561
0.38484788 0.85154618 0.65016421
0.16633734 0.73342882 0.57517343
0.19777656 0.43418668 0.61774019
0.32364470 0.21826487 0.63464137
0.52687925 0.65517052 0.47463928
0.26785850 0.30923559 0.39166472
0.44676127 0.45780047 0.39838952
0.54926347 0.32114975 0.51922347
position of ions in cartesian coordinates (Angst):
3.13477700 7.72093780 5.32821310
3.24572350 3.53678470 5.35493540
4.05677790 6.12565890 5.18484110
3.17306930 8.53630770 3.98835610
3.84847880 8.51546180 6.50164210
1.66337340 7.33428820 5.75173430
1.97776560 4.34186680 6.17740190
3.23644700 2.18264870 6.34641370
5.26879250 6.55170520 4.74639280
2.67858500 3.09235590 3.91664720
4.46761270 4.57800470 3.98389520
5.49263470 3.21149750 5.19223470
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2272
Maximum index for augmentation-charges 4065 (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 : 904
total energy-change (2. order) : 0.7898106E+03 (-0.2569951E+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 = 1583.62841395
-Hartree energ DENC = -7107.26937801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.97809127
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00743707
eigenvalues EBANDS = -433.34785808
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.81057487 eV
energy without entropy = 789.80313780 energy(sigma->0) = 789.80809584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6828873E+03 (-0.6661035E+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 = 1583.62841395
-Hartree energ DENC = -7107.26937801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.97809127
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00661194
eigenvalues EBANDS = -1116.23436401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.92324379 eV
energy without entropy = 106.91663186 energy(sigma->0) = 106.92103982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1658862E+03 (-0.1650860E+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 = 1583.62841395
-Hartree energ DENC = -7107.26937801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.97809127
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00388791
eigenvalues EBANDS = -1282.11781392
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96293015 eV
energy without entropy = -58.96681805 energy(sigma->0) = -58.96422611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4990839E+01 (-0.4968015E+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 = 1583.62841395
-Hartree energ DENC = -7107.26937801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.97809127
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01169860
eigenvalues EBANDS = -1287.11646388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.95376940 eV
energy without entropy = -63.96546800 energy(sigma->0) = -63.95766893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1085957E+00 (-0.1084197E+00)
number of electron 75.9999991 magnetization
augmentation part 12.0736798 magnetization
Broyden mixing:
rms(total) = 0.19025E+01 rms(broyden)= 0.18985E+01
rms(prec ) = 0.23819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7107.26937801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.97809127
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1287.22495734
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.06236505 eV
energy without entropy = -64.07396147 energy(sigma->0) = -64.06623053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.3637043E+01 (-0.6705760E+01)
number of electron 75.9999924 magnetization
augmentation part 10.8301872 magnetization
Broyden mixing:
rms(total) = 0.19011E+01 rms(broyden)= 0.18947E+01
rms(prec ) = 0.24663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
0.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7210.55619375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85910059
PAW double counting = 6294.65000138 -6309.48509067
entropy T*S EENTRO = 0.01160974
eigenvalues EBANDS = -1184.26566736
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.42532234 eV
energy without entropy = -60.43693208 energy(sigma->0) = -60.42919226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1764487E+01 (-0.5227688E+01)
number of electron 75.9999987 magnetization
augmentation part 11.2134223 magnetization
Broyden mixing:
rms(total) = 0.91135E+00 rms(broyden)= 0.90335E+00
rms(prec ) = 0.11633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7754
1.1847 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7203.37546490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40424156
PAW double counting = 6650.93656296 -6664.56892172
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -1190.42976769
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.66083511 eV
energy without entropy = -58.67243206 energy(sigma->0) = -58.66470076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.9474111E+00 (-0.1678813E+00)
number of electron 75.9999979 magnetization
augmentation part 11.1435583 magnetization
Broyden mixing:
rms(total) = 0.52373E+00 rms(broyden)= 0.52307E+00
rms(prec ) = 0.71669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
0.3932 0.8720 1.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7208.85464106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82935101
PAW double counting = 7314.90481406 -7327.73683350
entropy T*S EENTRO = 0.01568810
eigenvalues EBANDS = -1185.23272040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.71342406 eV
energy without entropy = -57.72911215 energy(sigma->0) = -57.71865342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.3934302E-01 (-0.7073876E+00)
number of electron 75.9999944 magnetization
augmentation part 10.9507607 magnetization
Broyden mixing:
rms(total) = 0.89341E+00 rms(broyden)= 0.88697E+00
rms(prec ) = 0.12235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
1.8962 1.0268 0.4260 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.07597221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14717603
PAW double counting = 7868.08874198 -7880.13598984
entropy T*S EENTRO = 0.04914443
eigenvalues EBANDS = -1183.18678521
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.75276708 eV
energy without entropy = -57.80191151 energy(sigma->0) = -57.76914856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2963268E+00 (-0.6509977E+00)
number of electron 75.9999974 magnetization
augmentation part 11.1221178 magnetization
Broyden mixing:
rms(total) = 0.28420E+00 rms(broyden)= 0.27248E+00
rms(prec ) = 0.40018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
2.2568 1.1207 1.0021 0.3919 0.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.01226532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18594338
PAW double counting = 7985.72013886 -7997.51920664
entropy T*S EENTRO = 0.02520406
eigenvalues EBANDS = -1183.21717235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.45644027 eV
energy without entropy = -57.48164433 energy(sigma->0) = -57.46484162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.2507695E-01 (-0.1633801E-01)
number of electron 75.9999972 magnetization
augmentation part 11.0980307 magnetization
Broyden mixing:
rms(total) = 0.17762E+00 rms(broyden)= 0.17743E+00
rms(prec ) = 0.25859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
2.4936 1.7733 0.8773 0.8773 0.3980 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7213.54205011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26839859
PAW double counting = 8080.14735751 -8091.80131881
entropy T*S EENTRO = 0.02347473
eigenvalues EBANDS = -1181.93829687
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.48151722 eV
energy without entropy = -57.50499195 energy(sigma->0) = -57.48934213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1390638E-01 (-0.7159659E-01)
number of electron 75.9999960 magnetization
augmentation part 11.0374219 magnetization
Broyden mixing:
rms(total) = 0.25811E+00 rms(broyden)= 0.25495E+00
rms(prec ) = 0.34940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.5434 1.8432 1.0029 0.6736 0.6736 0.4028 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7213.73859032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30751363
PAW double counting = 8063.66054195 -8075.26839359
entropy T*S EENTRO = 0.04132871
eigenvalues EBANDS = -1181.83092896
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46761084 eV
energy without entropy = -57.50893955 energy(sigma->0) = -57.48138708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2242463E-01 (-0.2986830E-01)
number of electron 75.9999969 magnetization
augmentation part 11.0781393 magnetization
Broyden mixing:
rms(total) = 0.71782E-01 rms(broyden)= 0.68971E-01
rms(prec ) = 0.98917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
2.5963 1.8509 1.0096 0.7139 0.7139 0.4027 0.4027 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7213.77037497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30763848
PAW double counting = 8052.08088725 -8063.69431301
entropy T*S EENTRO = 0.05024738
eigenvalues EBANDS = -1181.78018907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.44518621 eV
energy without entropy = -57.49543359 energy(sigma->0) = -57.46193533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.9855567E-02 (-0.8306600E-03)
number of electron 75.9999968 magnetization
augmentation part 11.0719481 magnetization
Broyden mixing:
rms(total) = 0.42272E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.55971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
2.5308 1.8308 1.0634 1.0634 1.0437 0.3975 0.3975 0.5550 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7213.72071764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30222757
PAW double counting = 8050.23157847 -8061.84120089
entropy T*S EENTRO = 0.04866646
eigenvalues EBANDS = -1181.83651347
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.45504177 eV
energy without entropy = -57.50370824 energy(sigma->0) = -57.47126393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5823837E-02 (-0.1970865E-02)
number of electron 75.9999969 magnetization
augmentation part 11.0846226 magnetization
Broyden mixing:
rms(total) = 0.82020E-01 rms(broyden)= 0.81744E-01
rms(prec ) = 0.12142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.8275 2.3542 1.7082 1.0165 1.0165 0.7128 0.7128 0.3977 0.3977 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7213.17526018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27263570
PAW double counting = 8033.35508913 -8044.96751999
entropy T*S EENTRO = 0.04918119
eigenvalues EBANDS = -1182.35590920
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46086561 eV
energy without entropy = -57.51004680 energy(sigma->0) = -57.47725934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.2088739E-02 (-0.3828482E-02)
number of electron 75.9999966 magnetization
augmentation part 11.0693636 magnetization
Broyden mixing:
rms(total) = 0.34769E-01 rms(broyden)= 0.33429E-01
rms(prec ) = 0.44231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.8815 2.1996 1.6292 0.9831 0.9831 0.7386 0.7386 0.5971 0.3978 0.3978
0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.69099487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26063267
PAW double counting = 8016.85271693 -8028.46732584
entropy T*S EENTRO = 0.03915343
eigenvalues EBANDS = -1182.81387693
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.45877687 eV
energy without entropy = -57.49793030 energy(sigma->0) = -57.47182801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3046219E-02 (-0.8037817E-04)
number of electron 75.9999966 magnetization
augmentation part 11.0710098 magnetization
Broyden mixing:
rms(total) = 0.25874E-01 rms(broyden)= 0.25853E-01
rms(prec ) = 0.33499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.9792 2.2651 1.8383 0.9451 0.9451 0.9203 0.9203 0.6919 0.6919 0.3977
0.3977 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.67827963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25990079
PAW double counting = 8018.66466537 -8030.27842800
entropy T*S EENTRO = 0.04031264
eigenvalues EBANDS = -1182.83091200
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46182309 eV
energy without entropy = -57.50213573 energy(sigma->0) = -57.47526064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1786977E-02 (-0.6584689E-03)
number of electron 75.9999968 magnetization
augmentation part 11.0762237 magnetization
Broyden mixing:
rms(total) = 0.30851E-01 rms(broyden)= 0.30578E-01
rms(prec ) = 0.42744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
3.0731 2.3478 2.3478 1.2215 1.2215 0.9399 0.9399 0.7595 0.7595 0.5997
0.3976 0.3976 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.61546442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26114875
PAW double counting = 8023.56263390 -8035.18243669
entropy T*S EENTRO = 0.04455349
eigenvalues EBANDS = -1182.89496284
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46361007 eV
energy without entropy = -57.50816356 energy(sigma->0) = -57.47846123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8624902E-03 (-0.1458837E-03)
number of electron 75.9999967 magnetization
augmentation part 11.0733029 magnetization
Broyden mixing:
rms(total) = 0.11668E-01 rms(broyden)= 0.11613E-01
rms(prec ) = 0.16271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
3.3562 2.6292 2.1898 1.1112 1.1112 1.2685 0.8692 0.8692 1.0494 0.8625
0.6295 0.3976 0.3976 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.51112036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25990945
PAW double counting = 8028.58902520 -8040.20911030
entropy T*S EENTRO = 0.04426628
eigenvalues EBANDS = -1182.99836056
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46447256 eV
energy without entropy = -57.50873884 energy(sigma->0) = -57.47922798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9616265E-03 (-0.2142651E-03)
number of electron 75.9999966 magnetization
augmentation part 11.0700111 magnetization
Broyden mixing:
rms(total) = 0.15082E-01 rms(broyden)= 0.14858E-01
rms(prec ) = 0.21424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
4.4834 2.4942 1.9264 1.9264 1.1235 1.1235 1.0636 1.0636 0.8111 0.8111
0.7963 0.3976 0.3976 0.6224 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.39400403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25532970
PAW double counting = 8028.43373414 -8040.05267875
entropy T*S EENTRO = 0.04278774
eigenvalues EBANDS = -1183.11152073
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46543418 eV
energy without entropy = -57.50822192 energy(sigma->0) = -57.47969676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3654563E-03 (-0.6726023E-05)
number of electron 75.9999966 magnetization
augmentation part 11.0701079 magnetization
Broyden mixing:
rms(total) = 0.15735E-01 rms(broyden)= 0.15725E-01
rms(prec ) = 0.22435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
5.2796 2.4499 2.3030 2.2068 1.1177 1.1177 1.1214 1.1214 0.8610 0.8610
0.8356 0.8356 0.6137 0.3976 0.3976 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.35624404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25439783
PAW double counting = 8027.89921464 -8039.51772367
entropy T*S EENTRO = 0.04266598
eigenvalues EBANDS = -1183.14902812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46579964 eV
energy without entropy = -57.50846562 energy(sigma->0) = -57.48002163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 715
total energy-change (2. order) :-0.9347979E-04 (-0.1314216E-03)
number of electron 75.9999967 magnetization
augmentation part 11.0729651 magnetization
Broyden mixing:
rms(total) = 0.54818E-02 rms(broyden)= 0.51654E-02
rms(prec ) = 0.73160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
6.1950 2.6237 2.6237 1.8246 1.8246 1.0541 1.0541 1.0276 1.0276 0.8834
0.8834 0.3976 0.3976 0.8189 0.8189 0.6164 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.34616060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25392984
PAW double counting = 8028.64604428 -8040.26502895
entropy T*S EENTRO = 0.04408110
eigenvalues EBANDS = -1183.15967652
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46589312 eV
energy without entropy = -57.50997422 energy(sigma->0) = -57.48058682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2356566E-03 (-0.2649202E-05)
number of electron 75.9999967 magnetization
augmentation part 11.0726821 magnetization
Broyden mixing:
rms(total) = 0.31674E-02 rms(broyden)= 0.31621E-02
rms(prec ) = 0.44833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
6.9135 3.1501 2.3813 1.9584 1.9584 1.4270 1.0602 1.0602 0.8750 0.8750
1.0389 0.8517 0.8517 0.8821 0.3976 0.3976 0.6163 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.33613949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25372620
PAW double counting = 8028.69712169 -8040.31596885
entropy T*S EENTRO = 0.04384597
eigenvalues EBANDS = -1183.16963204
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46612878 eV
energy without entropy = -57.50997475 energy(sigma->0) = -57.48074410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.6084014E-04 (-0.2505329E-05)
number of electron 75.9999967 magnetization
augmentation part 11.0722624 magnetization
Broyden mixing:
rms(total) = 0.73176E-03 rms(broyden)= 0.70099E-03
rms(prec ) = 0.96915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
7.3415 3.5139 2.5953 2.0153 1.8942 1.8942 1.0383 1.0383 1.0510 1.0510
0.8858 0.8858 0.9405 0.8350 0.8350 0.3976 0.3976 0.6161 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.33783187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25413416
PAW double counting = 8028.69219788 -8040.31125010
entropy T*S EENTRO = 0.04368480
eigenvalues EBANDS = -1183.16804222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46618962 eV
energy without entropy = -57.50987441 energy(sigma->0) = -57.48075121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2637832E-04 (-0.1435956E-05)
number of electron 75.9999967 magnetization
augmentation part 11.0719875 magnetization
Broyden mixing:
rms(total) = 0.15203E-02 rms(broyden)= 0.15026E-02
rms(prec ) = 0.21093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
7.5960 3.7282 2.5381 2.5381 1.7717 1.7717 1.0403 1.0403 1.1737 1.1737
0.3976 0.3976 0.3763 0.8680 0.8680 0.9103 0.9103 0.9407 0.6159 0.7731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.33667635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25423908
PAW double counting = 8028.57489416 -8040.19377904
entropy T*S EENTRO = 0.04355370
eigenvalues EBANDS = -1183.16936529
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46621599 eV
energy without entropy = -57.50976970 energy(sigma->0) = -57.48073389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1010200E-04 (-0.4646927E-06)
number of electron 75.9999967 magnetization
augmentation part 11.0721408 magnetization
Broyden mixing:
rms(total) = 0.40964E-03 rms(broyden)= 0.40543E-03
rms(prec ) = 0.56314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
7.7250 3.9068 2.8625 2.5955 1.7251 1.7251 1.2045 1.2045 1.0503 1.0503
0.3976 0.3976 0.3763 0.8727 0.8727 1.1063 1.1063 0.6160 0.8324 0.8324
0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.33593238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25419969
PAW double counting = 8028.44592506 -8040.06486503
entropy T*S EENTRO = 0.04361028
eigenvalues EBANDS = -1183.17008145
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46622610 eV
energy without entropy = -57.50983637 energy(sigma->0) = -57.48076286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.6096609E-05 (-0.2258176E-06)
number of electron 75.9999967 magnetization
augmentation part 11.0721408 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1583.62841395
-Hartree energ DENC = -7212.33438381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25412203
PAW double counting = 8028.40609497 -8040.02499712
entropy T*S EENTRO = 0.04365831
eigenvalues EBANDS = -1183.17164432
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.46623219 eV
energy without entropy = -57.50989050 energy(sigma->0) = -57.48078496
--------------------------------------------------------------------------------------------------------
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 -96.6120 2 -97.0014 3 -77.3253 4 -86.5586 5 -86.5652
6 -86.4677 7 -85.5443 8 -85.1240 9 -88.1069 10 -85.4186
11 -85.2876 12 -83.6449
E-fermi : -6.8742 XC(G=0): -2.2224 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0081 2.00000
2 -31.1653 2.00000
3 -30.5337 2.00000
4 -30.4599 2.00000
5 -29.8092 2.00000
6 -29.2535 2.00000
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14 -13.4056 2.00000
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16 -12.6793 2.00000
17 -12.5743 2.00000
18 -11.8505 2.00000
19 -11.5989 2.00000
20 -11.4626 2.00000
21 -11.3647 2.00000
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23 -11.2020 2.00000
24 -10.8344 2.00000
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42 -0.7962 0.00000
43 0.7277 0.00000
44 0.8581 0.00000
45 1.0956 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.1667 2.00000
3 -30.5351 2.00000
4 -30.4610 2.00000
5 -29.8103 2.00000
6 -29.2549 2.00000
7 -28.8399 2.00000
8 -28.3170 2.00000
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10 -20.8140 2.00000
11 -15.1669 2.00000
12 -13.9815 2.00000
13 -13.7073 2.00000
14 -13.4067 2.00000
15 -13.0081 2.00000
16 -12.6803 2.00000
17 -12.5756 2.00000
18 -11.8515 2.00000
19 -11.5998 2.00000
20 -11.4637 2.00000
21 -11.3663 2.00000
22 -11.3597 2.00000
23 -11.2030 2.00000
24 -10.8357 2.00000
25 -10.7900 2.00000
26 -10.3510 2.00000
27 -10.3434 2.00000
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29 -10.0681 2.00000
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31 -9.7544 2.00000
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33 -9.0640 2.00000
34 -8.5632 2.00000
35 -8.0819 2.00000
36 -7.6095 2.00000
37 -7.5018 2.00008
38 -7.0802 2.05594
39 -6.6688 -0.05540
40 -3.6759 -0.00000
41 -1.4175 0.00000
42 -0.7652 0.00000
43 0.7213 0.00000
44 0.8972 0.00000
45 1.0357 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0093 2.00000
2 -31.1666 2.00000
3 -30.5351 2.00000
4 -30.4612 2.00000
5 -29.8105 2.00000
6 -29.2551 2.00000
7 -28.8396 2.00000
8 -28.3170 2.00000
9 -26.4078 2.00000
10 -20.8140 2.00000
11 -15.1670 2.00000
12 -13.9835 2.00000
13 -13.7069 2.00000
14 -13.4044 2.00000
15 -13.0101 2.00000
16 -12.6803 2.00000
17 -12.5740 2.00000
18 -11.8472 2.00000
19 -11.5784 2.00000
20 -11.4960 2.00000
21 -11.3654 2.00000
22 -11.3584 2.00000
23 -11.1972 2.00000
24 -10.8373 2.00000
25 -10.7906 2.00000
26 -10.3515 2.00000
27 -10.3385 2.00000
28 -10.2012 2.00000
29 -10.0676 2.00000
30 -9.9601 2.00000
31 -9.7546 2.00000
32 -9.4012 2.00000
33 -9.0622 2.00000
34 -8.5632 2.00000
35 -8.0814 2.00000
36 -7.6094 2.00000
37 -7.5028 2.00008
38 -7.0799 2.05575
39 -6.6698 -0.05450
40 -3.6673 -0.00000
41 -1.4006 0.00000
42 -0.8220 0.00000
43 0.6482 0.00000
44 1.0072 0.00000
45 1.2132 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0093 2.00000
2 -31.1664 2.00000
3 -30.5352 2.00000
4 -30.4612 2.00000
5 -29.8104 2.00000
6 -29.2549 2.00000
7 -28.8398 2.00000
8 -28.3170 2.00000
9 -26.4079 2.00000
10 -20.8141 2.00000
11 -15.1670 2.00000
12 -13.9814 2.00000
13 -13.7073 2.00000
14 -13.4067 2.00000
15 -13.0080 2.00000
16 -12.6805 2.00000
17 -12.5757 2.00000
18 -11.8516 2.00000
19 -11.6002 2.00000
20 -11.4633 2.00000
21 -11.3660 2.00000
22 -11.3597 2.00000
23 -11.2031 2.00000
24 -10.8357 2.00000
25 -10.7901 2.00000
26 -10.3513 2.00000
27 -10.3430 2.00000
28 -10.1985 2.00000
29 -10.0681 2.00000
30 -9.9564 2.00000
31 -9.7546 2.00000
32 -9.4012 2.00000
33 -9.0642 2.00000
34 -8.5629 2.00000
35 -8.0819 2.00000
36 -7.6095 2.00000
37 -7.5019 2.00008
38 -7.0801 2.05585
39 -6.6690 -0.05521
40 -3.6771 -0.00000
41 -1.4047 0.00000
42 -0.7584 0.00000
43 0.4990 0.00000
44 0.8868 0.00000
45 1.2593 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0093 2.00000
2 -31.1666 2.00000
3 -30.5350 2.00000
4 -30.4610 2.00000
5 -29.8103 2.00000
6 -29.2550 2.00000
7 -28.8395 2.00000
8 -28.3170 2.00000
9 -26.4077 2.00000
10 -20.8140 2.00000
11 -15.1671 2.00000
12 -13.9835 2.00000
13 -13.7068 2.00000
14 -13.4043 2.00000
15 -13.0099 2.00000
16 -12.6803 2.00000
17 -12.5740 2.00000
18 -11.8472 2.00000
19 -11.5783 2.00000
20 -11.4961 2.00000
21 -11.3654 2.00000
22 -11.3583 2.00000
23 -11.1970 2.00000
24 -10.8370 2.00000
25 -10.7905 2.00000
26 -10.3514 2.00000
27 -10.3378 2.00000
28 -10.2015 2.00000
29 -10.0680 2.00000
30 -9.9601 2.00000
31 -9.7547 2.00000
32 -9.4010 2.00000
33 -9.0618 2.00000
34 -8.5627 2.00000
35 -8.0817 2.00000
36 -7.6094 2.00000
37 -7.5029 2.00008
38 -7.0799 2.05571
39 -6.6693 -0.05489
40 -3.6655 -0.00000
41 -1.4133 0.00000
42 -0.7921 0.00000
43 0.7620 0.00000
44 1.0016 0.00000
45 1.0602 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0092 2.00000
2 -31.1666 2.00000
3 -30.5348 2.00000
4 -30.4612 2.00000
5 -29.8104 2.00000
6 -29.2550 2.00000
7 -28.8396 2.00000
8 -28.3168 2.00000
9 -26.4079 2.00000
10 -20.8140 2.00000
11 -15.1670 2.00000
12 -13.9837 2.00000
13 -13.7069 2.00000
14 -13.4043 2.00000
15 -13.0098 2.00000
16 -12.6803 2.00000
17 -12.5740 2.00000
18 -11.8471 2.00000
19 -11.5783 2.00000
20 -11.4959 2.00000
21 -11.3655 2.00000
22 -11.3586 2.00000
23 -11.1972 2.00000
24 -10.8368 2.00000
25 -10.7907 2.00000
26 -10.3515 2.00000
27 -10.3385 2.00000
28 -10.2013 2.00000
29 -10.0676 2.00000
30 -9.9600 2.00000
31 -9.7546 2.00000
32 -9.4012 2.00000
33 -9.0619 2.00000
34 -8.5629 2.00000
35 -8.0814 2.00000
36 -7.6092 2.00000
37 -7.5033 2.00008
38 -7.0794 2.05528
39 -6.6689 -0.05528
40 -3.6670 -0.00000
41 -1.4006 0.00000
42 -0.7887 0.00000
43 0.6631 0.00000
44 0.8838 0.00000
45 1.0103 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0093 2.00000
2 -31.1666 2.00000
3 -30.5351 2.00000
4 -30.4609 2.00000
5 -29.8104 2.00000
6 -29.2547 2.00000
7 -28.8398 2.00000
8 -28.3170 2.00000
9 -26.4078 2.00000
10 -20.8141 2.00000
11 -15.1669 2.00000
12 -13.9814 2.00000
13 -13.7072 2.00000
14 -13.4066 2.00000
15 -13.0080 2.00000
16 -12.6802 2.00000
17 -12.5756 2.00000
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19 -11.6000 2.00000
20 -11.4634 2.00000
21 -11.3661 2.00000
22 -11.3596 2.00000
23 -11.2028 2.00000
24 -10.8358 2.00000
25 -10.7898 2.00000
26 -10.3512 2.00000
27 -10.3430 2.00000
28 -10.1985 2.00000
29 -10.0683 2.00000
30 -9.9565 2.00000
31 -9.7542 2.00000
32 -9.4016 2.00000
33 -9.0638 2.00000
34 -8.5632 2.00000
35 -8.0820 2.00000
36 -7.6093 2.00000
37 -7.5018 2.00008
38 -7.0800 2.05584
39 -6.6688 -0.05533
40 -3.6747 -0.00000
41 -1.4161 0.00000
42 -0.7310 0.00000
43 0.5891 0.00000
44 0.8774 0.00000
45 1.1474 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0083 2.00000
2 -31.1657 2.00000
3 -30.5339 2.00000
4 -30.4599 2.00000
5 -29.8093 2.00000
6 -29.2537 2.00000
7 -28.8386 2.00000
8 -28.3158 2.00000
9 -26.4067 2.00000
10 -20.8137 2.00000
11 -15.1664 2.00000
12 -13.9830 2.00000
13 -13.7062 2.00000
14 -13.4036 2.00000
15 -13.0089 2.00000
16 -12.6795 2.00000
17 -12.5731 2.00000
18 -11.8465 2.00000
19 -11.5776 2.00000
20 -11.4951 2.00000
21 -11.3646 2.00000
22 -11.3573 2.00000
23 -11.1964 2.00000
24 -10.8359 2.00000
25 -10.7896 2.00000
26 -10.3503 2.00000
27 -10.3368 2.00000
28 -10.2002 2.00000
29 -10.0673 2.00000
30 -9.9593 2.00000
31 -9.7535 2.00000
32 -9.3999 2.00000
33 -9.0606 2.00000
34 -8.5615 2.00000
35 -8.0801 2.00000
36 -7.6079 2.00000
37 -7.5018 2.00008
38 -7.0782 2.05420
39 -6.6679 -0.05617
40 -3.6639 -0.00000
41 -1.4097 0.00000
42 -0.7614 0.00000
43 0.7268 0.00000
44 1.0003 0.00000
45 1.1018 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
19.953 27.848 0.003 0.002 0.001 0.005 0.004 0.002
27.848 38.871 0.004 0.003 0.002 0.007 0.005 0.003
0.003 0.004 4.393 -0.001 0.001 8.198 -0.003 0.003
0.002 0.003 -0.001 4.396 0.000 -0.003 8.203 0.001
0.001 0.002 0.001 0.000 4.396 0.003 0.001 8.203
0.005 0.007 8.198 -0.003 0.003 15.309 -0.005 0.005
0.004 0.005 -0.003 8.203 0.001 -0.005 15.318 0.001
0.002 0.003 0.003 0.001 8.203 0.005 0.001 15.318
total augmentation occupancy for first ion, spin component: 1
12.711 -6.914 1.333 0.174 -0.822 -0.542 -0.063 0.336
-6.914 4.014 -0.901 -0.129 0.550 0.343 0.041 -0.210
1.333 -0.901 5.030 -0.444 0.877 -1.611 0.186 -0.377
0.174 -0.129 -0.444 6.517 0.105 0.187 -2.245 -0.048
-0.822 0.550 0.877 0.105 5.865 -0.377 -0.047 -1.976
-0.542 0.343 -1.611 0.187 -0.377 0.548 -0.075 0.155
-0.063 0.041 0.186 -2.245 -0.047 -0.075 0.810 0.019
0.336 -0.210 -0.377 -0.048 -1.976 0.155 0.019 0.701
------------------------ 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 -71.33038 2892.06205 -1237.10802 39.43125 -64.90300 -412.90684
Hartree 1795.92666 4644.82061 771.57911 -9.21260 -26.16004 -292.99949
E(xc) -405.31180 -405.70857 -406.19261 0.22921 -0.13462 -0.46619
Local -2795.32666 -8643.55557 -623.00186 -19.07325 89.44567 691.79219
n-local -306.27419 -309.17596 -302.11808 -0.89688 1.11012 -0.85607
augment 148.38070 152.84170 150.00474 -0.45454 0.76780 2.13029
Kinetic 1594.46155 1635.17353 1609.61527 -8.08622 0.30775 18.51367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.3954655 -13.4635769 -17.1428190 1.9369702 0.4336779 5.2075575
in kB -31.0749751 -21.5710377 -27.4658360 3.1033697 0.6948290 8.3434306
external PRESSURE = -26.7039496 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
-----------------------------------------------------------------------------------------------
0.250E+02 -.235E+02 -.429E+01 -.258E+02 0.236E+02 0.365E+01 0.300E+00 -.217E+00 0.667E+00 0.199E-02 -.287E-02 -.104E-03
-.223E+02 0.407E+01 -.587E+02 0.130E+02 -.130E+02 0.564E+02 0.996E+01 0.733E+01 0.220E+01 -.243E-02 0.229E-02 0.442E-03
0.848E+02 0.229E+02 -.102E+03 -.100E+03 -.462E+02 0.120E+03 0.157E+02 0.232E+02 -.179E+02 -.120E-03 0.368E-02 -.999E-03
0.471E+02 -.196E+03 0.331E+03 -.459E+02 0.224E+03 -.376E+03 -.117E+01 -.273E+02 0.444E+02 0.128E-02 -.340E-02 0.140E-02
-.132E+03 -.180E+03 -.311E+03 0.154E+03 0.206E+03 0.349E+03 -.224E+02 -.264E+02 -.378E+02 0.222E-03 -.426E-02 -.179E-02
0.379E+03 -.319E+02 -.104E+03 -.427E+03 0.192E+02 0.118E+03 0.481E+02 0.127E+02 -.141E+02 0.359E-02 -.140E-02 -.512E-03
0.299E+03 -.300E+02 -.218E+03 -.329E+03 0.460E+02 0.237E+03 0.332E+02 -.165E+02 -.212E+02 0.819E-03 0.289E-02 -.430E-03
0.276E+02 0.226E+03 -.255E+03 -.276E+02 -.259E+03 0.280E+03 0.427E+00 0.354E+02 -.258E+02 -.262E-02 -.494E-03 0.117E-02
-.464E+03 -.167E+03 0.996E+02 0.513E+03 0.178E+03 -.118E+03 -.483E+02 -.105E+02 0.185E+02 -.101E-01 0.518E-04 0.355E-02
0.222E+03 0.168E+03 0.331E+03 -.237E+03 -.181E+03 -.374E+03 0.150E+02 0.125E+02 0.442E+02 -.224E-02 0.994E-03 -.690E-03
-.137E+03 0.258E+02 0.355E+03 0.148E+03 -.231E+02 -.364E+03 -.131E+02 -.237E+01 0.955E+01 -.518E-02 0.124E-01 0.128E-02
-.351E+03 0.172E+03 -.689E+02 0.365E+03 -.174E+03 0.675E+02 -.159E+02 0.228E+01 0.207E+01 -.704E-03 0.118E-02 0.792E-03
-----------------------------------------------------------------------------------------------
-.218E+02 -.101E+02 -.474E+01 0.568E-13 0.000E+00 0.284E-13 0.218E+02 0.100E+02 0.477E+01 -.155E-01 0.111E-01 0.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.13478 7.72094 5.32821 -0.423701 -0.115771 0.026526
3.24572 3.53678 5.35494 0.713242 -1.605530 -0.090241
4.05678 6.12566 5.18484 0.135767 -0.105347 0.210181
3.17307 8.53631 3.98836 0.016992 0.150147 -0.235937
3.84848 8.51546 6.50164 -0.021316 -0.303734 -0.249415
1.66337 7.33429 5.75173 0.116342 0.026532 -0.081443
1.97777 4.34187 6.17740 2.650102 -0.508461 -1.579186
3.23645 2.18265 6.34641 0.372404 1.888690 -1.301429
5.26879 6.55171 4.74639 0.711909 0.621621 0.524586
2.67859 3.09236 3.91665 -0.396975 -0.231857 1.007854
4.46761 4.57800 3.98390 -1.761046 0.353529 1.142686
5.49263 3.21150 5.19223 -2.113722 -0.169819 0.625817
-----------------------------------------------------------------------------------
total drift: 0.010020 -0.032420 0.026175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.4662321925 eV
energy without entropy= -57.5098905043 energy(sigma->0) = -57.48078496
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.938 0.488 2.061
2 0.586 0.714 0.325 1.625
3 1.075 1.808 0.029 2.912
4 1.477 3.746 0.007 5.230
5 1.478 3.735 0.006 5.220
6 1.477 3.742 0.006 5.226
7 1.480 3.691 0.004 5.176
8 1.479 3.706 0.005 5.190
9 1.497 3.638 0.015 5.151
10 1.478 3.734 0.006 5.218
11 1.505 3.587 0.003 5.094
12 1.492 3.593 0.001 5.086
--------------------------------------------------
tot 15.66 36.63 0.89 53.19
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 201.379
User time (sec): 200.347
System time (sec): 1.032
Elapsed time (sec): 201.489
Maximum memory used (kb): 920036.
Average memory used (kb): N/A
Minor page faults: 200898
Major page faults: 0
Voluntary context switches: 3042