./iterations/neb0_image06_iter7_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 23:14:24
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 0.314 0.772 0.533- 4 1.56 6 1.58 5 1.59 3 1.83
2 0.322 0.353 0.534- 10 1.56 8 1.69 7 1.70 11 2.15
3 0.405 0.614 0.518- 9 1.36 1 1.83
4 0.317 0.853 0.399- 1 1.56
5 0.385 0.852 0.650- 1 1.59
6 0.167 0.733 0.575- 1 1.58
7 0.197 0.433 0.619- 2 1.70
8 0.323 0.217 0.635- 2 1.69
9 0.527 0.655 0.474- 3 1.36
10 0.270 0.310 0.394- 2 1.56
11 0.448 0.459 0.397- 2 2.15
12 0.551 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)
0.314172050 0.772035250 0.532696540
0.321607840 0.353078140 0.534378700
0.405307330 0.613681880 0.518469620
0.317352510 0.853364700 0.399313930
0.384786570 0.851875640 0.650180050
0.166585370 0.733331910 0.575039970
0.197106140 0.433442840 0.618686130
0.322604270 0.217019090 0.634856950
0.526790220 0.654697550 0.473591140
0.269622770 0.310019210 0.393634420
0.447897830 0.459191200 0.397193470
0.550570840 0.321014380 0.519229830
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)
0.31417205 0.77203525 0.53269654
0.32160784 0.35307814 0.53437870
0.40530733 0.61368188 0.51846962
0.31735251 0.85336470 0.39931393
0.38478657 0.85187564 0.65018005
0.16658537 0.73333191 0.57503997
0.19710614 0.43344284 0.61868613
0.32260427 0.21701909 0.63485695
0.52679022 0.65469755 0.47359114
0.26962277 0.31001921 0.39363442
0.44789783 0.45919120 0.39719347
0.55057084 0.32101438 0.51922983
position of ions in cartesian coordinates (Angst):
3.14172050 7.72035250 5.32696540
3.21607840 3.53078140 5.34378700
4.05307330 6.13681880 5.18469620
3.17352510 8.53364700 3.99313930
3.84786570 8.51875640 6.50180050
1.66585370 7.33331910 5.75039970
1.97106140 4.33442840 6.18686130
3.22604270 2.17019090 6.34856950
5.26790220 6.54697550 4.73591140
2.69622770 3.10019210 3.93634420
4.47897830 4.59191200 3.97193470
5.50570840 3.21014380 5.19229830
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2274
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) : 0.7906847E+03 (-0.2571192E+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 = 1582.28225890
-Hartree energ DENC = -7103.80522010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.01393628
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00824480
eigenvalues EBANDS = -434.62842740
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.68466113 eV
energy without entropy = 790.67641633 energy(sigma->0) = 790.68191287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6834106E+03 (-0.6669183E+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 = 1582.28225890
-Hartree energ DENC = -7103.80522010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.01393628
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00278462
eigenvalues EBANDS = -1118.03361216
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.27401620 eV
energy without entropy = 107.27123158 energy(sigma->0) = 107.27308799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1660391E+03 (-0.1652076E+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 = 1582.28225890
-Hartree energ DENC = -7103.80522010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.01393628
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00368552
eigenvalues EBANDS = -1284.07363605
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76510679 eV
energy without entropy = -58.76879231 energy(sigma->0) = -58.76633530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.5043556E+01 (-0.5021417E+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 = 1582.28225890
-Hartree energ DENC = -7103.80522010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.01393628
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01169680
eigenvalues EBANDS = -1289.12520341
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.80866288 eV
energy without entropy = -63.82035967 energy(sigma->0) = -63.81256181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1077266E+00 (-0.1075554E+00)
number of electron 76.0000047 magnetization
augmentation part 12.0801996 magnetization
Broyden mixing:
rms(total) = 0.19297E+01 rms(broyden)= 0.19257E+01
rms(prec ) = 0.24093E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7103.80522010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.01393628
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1289.23282965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.91638952 eV
energy without entropy = -63.92798592 energy(sigma->0) = -63.92025498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.3475202E+01 (-0.6998935E+01)
number of electron 75.9999971 magnetization
augmentation part 10.8386881 magnetization
Broyden mixing:
rms(total) = 0.19331E+01 rms(broyden)= 0.19269E+01
rms(prec ) = 0.25010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
0.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7207.72442344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93029981
PAW double counting = 6323.84063962 -6338.70551298
entropy T*S EENTRO = 0.01161693
eigenvalues EBANDS = -1185.80857032
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.44118768 eV
energy without entropy = -60.45280461 energy(sigma->0) = -60.44505999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1954986E+01 (-0.5156464E+01)
number of electron 76.0000042 magnetization
augmentation part 11.2184029 magnetization
Broyden mixing:
rms(total) = 0.92588E+00 rms(broyden)= 0.91803E+00
rms(prec ) = 0.11766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7745
1.1818 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7200.60760220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46634758
PAW double counting = 6701.20863338 -6714.89084837
entropy T*S EENTRO = 0.01159679
eigenvalues EBANDS = -1191.68909110
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.48620123 eV
energy without entropy = -58.49779801 energy(sigma->0) = -58.49006682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.9598802E+00 (-0.1952004E+00)
number of electron 76.0000034 magnetization
augmentation part 11.1561056 magnetization
Broyden mixing:
rms(total) = 0.54047E+00 rms(broyden)= 0.53965E+00
rms(prec ) = 0.74604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
0.3986 0.8026 1.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7206.18230117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89928181
PAW double counting = 7392.34835270 -7405.24776759
entropy T*S EENTRO = 0.01968476
eigenvalues EBANDS = -1186.37833422
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.52632102 eV
energy without entropy = -57.54600578 energy(sigma->0) = -57.53288260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.6100453E-01 (-0.7549264E+00)
number of electron 75.9999986 magnetization
augmentation part 10.9557772 magnetization
Broyden mixing:
rms(total) = 0.87076E+00 rms(broyden)= 0.86419E+00
rms(prec ) = 0.11863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
1.8504 1.0176 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7209.78120371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22425126
PAW double counting = 7933.86817861 -7946.06101726
entropy T*S EENTRO = 0.04835549
eigenvalues EBANDS = -1183.90065263
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.58732554 eV
energy without entropy = -57.63568104 energy(sigma->0) = -57.60344404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.3398633E+00 (-0.4465383E+00)
number of electron 76.0000023 magnetization
augmentation part 11.1174894 magnetization
Broyden mixing:
rms(total) = 0.22849E+00 rms(broyden)= 0.21671E+00
rms(prec ) = 0.31761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
2.2561 1.1283 0.9975 0.3816 0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7209.60107985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26550774
PAW double counting = 8078.22331835 -8090.11191823
entropy T*S EENTRO = 0.02315653
eigenvalues EBANDS = -1184.06120942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.24746220 eV
energy without entropy = -57.27061873 energy(sigma->0) = -57.25518104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.3959274E-01 (-0.1668031E-01)
number of electron 76.0000019 magnetization
augmentation part 11.0955360 magnetization
Broyden mixing:
rms(total) = 0.13257E+00 rms(broyden)= 0.13220E+00
rms(prec ) = 0.19422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.5397 1.6225 0.9700 0.7109 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7211.25455844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35633548
PAW double counting = 8192.20028345 -8203.91003272
entropy T*S EENTRO = 0.04575061
eigenvalues EBANDS = -1182.73959600
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.28705494 eV
energy without entropy = -57.33280554 energy(sigma->0) = -57.30230514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3319944E-01 (-0.7632943E-01)
number of electron 76.0000002 magnetization
augmentation part 11.0210593 magnetization
Broyden mixing:
rms(total) = 0.42738E+00 rms(broyden)= 0.42435E+00
rms(prec ) = 0.59582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
2.4468 1.6879 0.9876 0.6873 0.3735 0.3735 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7211.54545979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39738398
PAW double counting = 8188.45829305 -8200.11742060
entropy T*S EENTRO = 0.02378534
eigenvalues EBANDS = -1182.55159904
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.32025438 eV
energy without entropy = -57.34403972 energy(sigma->0) = -57.32818282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7273351E-01 (-0.5922497E-01)
number of electron 76.0000015 magnetization
augmentation part 11.0814374 magnetization
Broyden mixing:
rms(total) = 0.65113E-01 rms(broyden)= 0.55924E-01
rms(prec ) = 0.80488E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
2.5708 2.0167 0.9577 0.9000 0.9000 0.3811 0.3811 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7211.52135645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40085684
PAW double counting = 8169.95525143 -8181.63182304
entropy T*S EENTRO = 0.04722319
eigenvalues EBANDS = -1182.51243551
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.24752087 eV
energy without entropy = -57.29474406 energy(sigma->0) = -57.26326193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.3383118E-01 (-0.2970849E-02)
number of electron 76.0000013 magnetization
augmentation part 11.0702899 magnetization
Broyden mixing:
rms(total) = 0.56970E-01 rms(broyden)= 0.56905E-01
rms(prec ) = 0.77011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
2.5645 2.0169 1.0494 0.9781 0.9781 0.5468 0.3807 0.3807 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7211.32591190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38007419
PAW double counting = 8148.67679990 -8160.34703107
entropy T*S EENTRO = 0.03865969
eigenvalues EBANDS = -1182.71870555
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.28135205 eV
energy without entropy = -57.32001174 energy(sigma->0) = -57.29423861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6902783E-02 (-0.8678445E-02)
number of electron 76.0000018 magnetization
augmentation part 11.0949087 magnetization
Broyden mixing:
rms(total) = 0.11183E+00 rms(broyden)= 0.11086E+00
rms(prec ) = 0.16141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.3445 2.3445 1.5987 0.9324 0.9324 0.8640 0.8640 0.3807 0.3807 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7211.02035863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36153210
PAW double counting = 8139.10752390 -8150.78044856
entropy T*S EENTRO = 0.04782675
eigenvalues EBANDS = -1183.01909308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.28825483 eV
energy without entropy = -57.33608158 energy(sigma->0) = -57.30419708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.3876080E-02 (-0.1679493E-02)
number of electron 76.0000016 magnetization
augmentation part 11.0846709 magnetization
Broyden mixing:
rms(total) = 0.49820E-01 rms(broyden)= 0.49701E-01
rms(prec ) = 0.70643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
2.7807 2.2483 1.5230 0.9107 0.9107 0.9671 0.9671 0.6547 0.3807 0.3807
0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.78122461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35769630
PAW double counting = 8131.39481891 -8143.07611352
entropy T*S EENTRO = 0.04316870
eigenvalues EBANDS = -1183.23748722
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.28437875 eV
energy without entropy = -57.32754745 energy(sigma->0) = -57.29876832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1896804E-02 (-0.3792018E-03)
number of electron 76.0000015 magnetization
augmentation part 11.0805904 magnetization
Broyden mixing:
rms(total) = 0.16534E-01 rms(broyden)= 0.16096E-01
rms(prec ) = 0.23240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
3.2403 2.2307 2.2307 0.9456 0.9456 1.0363 1.0363 0.7839 0.7839 0.3807
0.3807 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.66675039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35516710
PAW double counting = 8132.16144977 -8143.83765985
entropy T*S EENTRO = 0.04011257
eigenvalues EBANDS = -1183.35335745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.28627556 eV
energy without entropy = -57.32638812 energy(sigma->0) = -57.29964641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.3179677E-02 (-0.8867945E-04)
number of electron 76.0000015 magnetization
augmentation part 11.0826225 magnetization
Broyden mixing:
rms(total) = 0.30626E-01 rms(broyden)= 0.30620E-01
rms(prec ) = 0.43306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
3.8028 2.4393 2.1750 1.3431 1.3431 1.0252 0.8508 0.8508 0.7995 0.7425
0.3807 0.3807 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.51940388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34995386
PAW double counting = 8135.63517455 -8147.31156672
entropy T*S EENTRO = 0.04120399
eigenvalues EBANDS = -1183.49957971
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.28945524 eV
energy without entropy = -57.33065922 energy(sigma->0) = -57.30318990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5483685E-03 (-0.3433778E-03)
number of electron 76.0000014 magnetization
augmentation part 11.0779252 magnetization
Broyden mixing:
rms(total) = 0.55803E-02 rms(broyden)= 0.46781E-02
rms(prec ) = 0.66808E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
4.7943 2.6965 2.1712 1.5299 1.2938 1.0440 1.0440 0.8424 0.8424 0.3807
0.3807 0.8218 0.7290 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.41525452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34818435
PAW double counting = 8138.61760238 -8150.29417125
entropy T*S EENTRO = 0.03896469
eigenvalues EBANDS = -1183.60009194
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29000360 eV
energy without entropy = -57.32896829 energy(sigma->0) = -57.30299183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1018932E-02 (-0.1088483E-04)
number of electron 76.0000014 magnetization
augmentation part 11.0774679 magnetization
Broyden mixing:
rms(total) = 0.50589E-02 rms(broyden)= 0.49989E-02
rms(prec ) = 0.72028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
5.6205 2.8706 2.1156 2.1156 1.2315 1.2315 0.8499 0.8499 0.9689 0.9689
0.3807 0.3807 0.7299 0.7299 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.39349848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34822380
PAW double counting = 8139.98216775 -8151.66007315
entropy T*S EENTRO = 0.03920341
eigenvalues EBANDS = -1183.62180856
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29102254 eV
energy without entropy = -57.33022595 energy(sigma->0) = -57.30409034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2358637E-03 (-0.6744246E-05)
number of electron 76.0000014 magnetization
augmentation part 11.0769283 magnetization
Broyden mixing:
rms(total) = 0.91126E-02 rms(broyden)= 0.90975E-02
rms(prec ) = 0.12940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
6.4278 2.7315 2.3536 2.3536 1.5145 1.1560 1.0001 1.0001 0.8613 0.8613
0.3807 0.3807 0.7939 0.7939 0.7251 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.37144661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34793257
PAW double counting = 8139.90571221 -8151.58338646
entropy T*S EENTRO = 0.03894707
eigenvalues EBANDS = -1183.64377986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29125840 eV
energy without entropy = -57.33020547 energy(sigma->0) = -57.30424076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1566345E-04 (-0.1313899E-04)
number of electron 76.0000014 magnetization
augmentation part 11.0779057 magnetization
Broyden mixing:
rms(total) = 0.25039E-02 rms(broyden)= 0.24484E-02
rms(prec ) = 0.34844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
7.0352 3.2561 2.4807 2.2384 1.5570 1.5570 1.1762 1.0413 1.0413 0.8668
0.8668 0.3807 0.3807 0.8795 0.7497 0.7497 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.36399144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34751012
PAW double counting = 8139.32570841 -8151.00328196
entropy T*S EENTRO = 0.03940179
eigenvalues EBANDS = -1183.65138367
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29127406 eV
energy without entropy = -57.33067585 energy(sigma->0) = -57.30440799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1006292E-03 (-0.4773019E-05)
number of electron 76.0000014 magnetization
augmentation part 11.0784443 magnetization
Broyden mixing:
rms(total) = 0.15559E-02 rms(broyden)= 0.14863E-02
rms(prec ) = 0.21099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5711
7.3108 3.4210 2.5241 2.1708 2.1708 1.4548 1.0098 1.0098 0.8677 0.8677
0.9970 0.9859 0.9859 0.7441 0.7441 0.3807 0.3807 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.36178945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34748478
PAW double counting = 8139.17796768 -8150.85560609
entropy T*S EENTRO = 0.03967468
eigenvalues EBANDS = -1183.65386899
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29137469 eV
energy without entropy = -57.33104937 energy(sigma->0) = -57.30459959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2571632E-04 (-0.7057318E-06)
number of electron 76.0000014 magnetization
augmentation part 11.0782427 magnetization
Broyden mixing:
rms(total) = 0.19848E-03 rms(broyden)= 0.19449E-03
rms(prec ) = 0.24871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
7.7015 4.0362 2.7862 2.2002 2.2002 1.6629 0.2542 0.3807 0.3807 1.2007
1.2007 0.8670 0.8670 0.9940 0.9940 1.0681 0.9006 0.7510 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.36062223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34751218
PAW double counting = 8139.22389452 -8150.90155321
entropy T*S EENTRO = 0.03956664
eigenvalues EBANDS = -1183.65496100
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29140041 eV
energy without entropy = -57.33096704 energy(sigma->0) = -57.30458929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1400972E-04 (-0.1957050E-06)
number of electron 76.0000014 magnetization
augmentation part 11.0783215 magnetization
Broyden mixing:
rms(total) = 0.57961E-03 rms(broyden)= 0.57795E-03
rms(prec ) = 0.82697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
7.7767 4.3591 2.7477 2.2458 2.2458 2.0913 0.2542 0.3807 0.3807 1.1856
1.1856 1.0250 1.0250 0.8664 0.8664 0.9652 0.9652 0.8707 0.7468 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.35996284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34748491
PAW double counting = 8139.09780487 -8150.77542911
entropy T*S EENTRO = 0.03958820
eigenvalues EBANDS = -1183.65566314
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29141442 eV
energy without entropy = -57.33100262 energy(sigma->0) = -57.30461049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3249374E-05 (-0.9291507E-07)
number of electron 76.0000014 magnetization
augmentation part 11.0783215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1582.28225890
-Hartree energ DENC = -7210.35886680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34747517
PAW double counting = 8139.10358662 -8150.78117275
entropy T*S EENTRO = 0.03954745
eigenvalues EBANDS = -1183.65675004
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29141767 eV
energy without entropy = -57.33096512 energy(sigma->0) = -57.30460015
--------------------------------------------------------------------------------------------------------
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 -96.5419 2 -97.0339 3 -77.2277 4 -86.5611 5 -86.5185
6 -86.3980 7 -85.6381 8 -85.0812 9 -88.0199 10 -85.8558
11 -85.1436 12 -83.5619
E-fermi : -6.8319 XC(G=0): -2.2240 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9166 2.00000
2 -31.1442 2.00000
3 -30.5220 2.00000
4 -30.3926 2.00000
5 -30.2767 2.00000
6 -29.4269 2.00000
7 -28.7955 2.00000
8 -28.1685 2.00000
9 -26.3038 2.00000
10 -20.7828 2.00000
11 -15.1250 2.00000
12 -14.0347 2.00000
13 -13.7045 2.00000
14 -13.3329 2.00000
15 -12.9657 2.00000
16 -12.6267 2.00000
17 -12.5218 2.00000
18 -12.0467 2.00000
19 -11.6672 2.00000
20 -11.4993 2.00000
21 -11.3681 2.00000
22 -11.3425 2.00000
23 -11.2906 2.00000
24 -10.8130 2.00000
25 -10.7332 2.00000
26 -10.5138 2.00000
27 -10.3089 2.00000
28 -10.2842 2.00000
29 -10.0316 2.00000
30 -9.9413 2.00000
31 -9.8975 2.00000
32 -9.4213 2.00000
33 -9.0790 2.00000
34 -8.5488 2.00000
35 -7.9725 2.00000
36 -7.5128 2.00002
37 -7.4428 2.00014
38 -7.0261 2.04368
39 -6.6349 -0.04702
40 -3.7223 -0.00000
41 -1.3840 0.00000
42 -0.7294 0.00000
43 0.7465 0.00000
44 0.8709 0.00000
45 1.1211 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9178 2.00000
2 -31.1457 2.00000
3 -30.5234 2.00000
4 -30.3937 2.00000
5 -30.2780 2.00000
6 -29.4281 2.00000
7 -28.7971 2.00000
8 -28.1699 2.00000
9 -26.3053 2.00000
10 -20.7831 2.00000
11 -15.1257 2.00000
12 -14.0355 2.00000
13 -13.7053 2.00000
14 -13.3340 2.00000
15 -12.9668 2.00000
16 -12.6277 2.00000
17 -12.5231 2.00000
18 -12.0477 2.00000
19 -11.6681 2.00000
20 -11.5003 2.00000
21 -11.3691 2.00000
22 -11.3441 2.00000
23 -11.2920 2.00000
24 -10.8144 2.00000
25 -10.7347 2.00000
26 -10.5151 2.00000
27 -10.3105 2.00000
28 -10.2853 2.00000
29 -10.0331 2.00000
30 -9.9424 2.00000
31 -9.8988 2.00000
32 -9.4229 2.00000
33 -9.0807 2.00000
34 -8.5510 2.00000
35 -7.9740 2.00000
36 -7.5144 2.00002
37 -7.4445 2.00013
38 -7.0278 2.04574
39 -6.6365 -0.04509
40 -3.7218 -0.00000
41 -1.4000 0.00000
42 -0.6932 0.00000
43 0.7154 0.00000
44 0.9211 0.00000
45 1.0556 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9179 2.00000
2 -31.1456 2.00000
3 -30.5235 2.00000
4 -30.3939 2.00000
5 -30.2780 2.00000
6 -29.4284 2.00000
7 -28.7968 2.00000
8 -28.1699 2.00000
9 -26.3052 2.00000
10 -20.7831 2.00000
11 -15.1258 2.00000
12 -14.0373 2.00000
13 -13.7046 2.00000
14 -13.3324 2.00000
15 -12.9681 2.00000
16 -12.6275 2.00000
17 -12.5221 2.00000
18 -12.0463 2.00000
19 -11.6564 2.00000
20 -11.5228 2.00000
21 -11.3613 2.00000
22 -11.3433 2.00000
23 -11.2888 2.00000
24 -10.8154 2.00000
25 -10.7360 2.00000
26 -10.5128 2.00000
27 -10.3092 2.00000
28 -10.2893 2.00000
29 -10.0327 2.00000
30 -9.9445 2.00000
31 -9.8994 2.00000
32 -9.4229 2.00000
33 -9.0789 2.00000
34 -8.5510 2.00000
35 -7.9734 2.00000
36 -7.5145 2.00002
37 -7.4453 2.00013
38 -7.0276 2.04551
39 -6.6376 -0.04386
40 -3.7135 -0.00000
41 -1.3835 0.00000
42 -0.7491 0.00000
43 0.6201 0.00000
44 1.0354 0.00000
45 1.2619 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9179 2.00000
2 -31.1454 2.00000
3 -30.5236 2.00000
4 -30.3939 2.00000
5 -30.2780 2.00000
6 -29.4282 2.00000
7 -28.7969 2.00000
8 -28.1699 2.00000
9 -26.3053 2.00000
10 -20.7832 2.00000
11 -15.1258 2.00000
12 -14.0354 2.00000
13 -13.7054 2.00000
14 -13.3340 2.00000
15 -12.9666 2.00000
16 -12.6279 2.00000
17 -12.5232 2.00000
18 -12.0478 2.00000
19 -11.6684 2.00000
20 -11.5001 2.00000
21 -11.3690 2.00000
22 -11.3438 2.00000
23 -11.2920 2.00000
24 -10.8143 2.00000
25 -10.7349 2.00000
26 -10.5149 2.00000
27 -10.3105 2.00000
28 -10.2853 2.00000
29 -10.0332 2.00000
30 -9.9426 2.00000
31 -9.8987 2.00000
32 -9.4227 2.00000
33 -9.0808 2.00000
34 -8.5506 2.00000
35 -7.9741 2.00000
36 -7.5144 2.00002
37 -7.4447 2.00013
38 -7.0277 2.04560
39 -6.6368 -0.04480
40 -3.7231 -0.00000
41 -1.3867 0.00000
42 -0.6865 0.00000
43 0.5116 0.00000
44 0.9052 0.00000
45 1.2468 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9179 2.00000
2 -31.1455 2.00000
3 -30.5233 2.00000
4 -30.3938 2.00000
5 -30.2778 2.00000
6 -29.4284 2.00000
7 -28.7967 2.00000
8 -28.1699 2.00000
9 -26.3051 2.00000
10 -20.7831 2.00000
11 -15.1259 2.00000
12 -14.0373 2.00000
13 -13.7046 2.00000
14 -13.3324 2.00000
15 -12.9679 2.00000
16 -12.6275 2.00000
17 -12.5221 2.00000
18 -12.0463 2.00000
19 -11.6562 2.00000
20 -11.5229 2.00000
21 -11.3612 2.00000
22 -11.3432 2.00000
23 -11.2888 2.00000
24 -10.8151 2.00000
25 -10.7358 2.00000
26 -10.5123 2.00000
27 -10.3093 2.00000
28 -10.2895 2.00000
29 -10.0329 2.00000
30 -9.9444 2.00000
31 -9.8994 2.00000
32 -9.4227 2.00000
33 -9.0786 2.00000
34 -8.5504 2.00000
35 -7.9737 2.00000
36 -7.5144 2.00002
37 -7.4455 2.00013
38 -7.0275 2.04540
39 -6.6371 -0.04440
40 -3.7118 -0.00000
41 -1.3967 0.00000
42 -0.7155 0.00000
43 0.7294 0.00000
44 1.0120 0.00000
45 1.0698 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9178 2.00000
2 -31.1456 2.00000
3 -30.5232 2.00000
4 -30.3940 2.00000
5 -30.2779 2.00000
6 -29.4283 2.00000
7 -28.7968 2.00000
8 -28.1697 2.00000
9 -26.3052 2.00000
10 -20.7831 2.00000
11 -15.1257 2.00000
12 -14.0374 2.00000
13 -13.7046 2.00000
14 -13.3323 2.00000
15 -12.9679 2.00000
16 -12.6275 2.00000
17 -12.5221 2.00000
18 -12.0462 2.00000
19 -11.6564 2.00000
20 -11.5228 2.00000
21 -11.3612 2.00000
22 -11.3436 2.00000
23 -11.2888 2.00000
24 -10.8149 2.00000
25 -10.7361 2.00000
26 -10.5127 2.00000
27 -10.3092 2.00000
28 -10.2894 2.00000
29 -10.0328 2.00000
30 -9.9445 2.00000
31 -9.8992 2.00000
32 -9.4229 2.00000
33 -9.0786 2.00000
34 -8.5507 2.00000
35 -7.9734 2.00000
36 -7.5141 2.00002
37 -7.4459 2.00013
38 -7.0271 2.04485
39 -6.6368 -0.04480
40 -3.7132 -0.00000
41 -1.3836 0.00000
42 -0.7122 0.00000
43 0.6720 0.00000
44 0.8649 0.00000
45 1.0250 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9179 2.00000
2 -31.1456 2.00000
3 -30.5235 2.00000
4 -30.3936 2.00000
5 -30.2780 2.00000
6 -29.4280 2.00000
7 -28.7969 2.00000
8 -28.1698 2.00000
9 -26.3052 2.00000
10 -20.7832 2.00000
11 -15.1257 2.00000
12 -14.0354 2.00000
13 -13.7052 2.00000
14 -13.3339 2.00000
15 -12.9666 2.00000
16 -12.6276 2.00000
17 -12.5232 2.00000
18 -12.0478 2.00000
19 -11.6682 2.00000
20 -11.5000 2.00000
21 -11.3690 2.00000
22 -11.3441 2.00000
23 -11.2918 2.00000
24 -10.8143 2.00000
25 -10.7346 2.00000
26 -10.5151 2.00000
27 -10.3105 2.00000
28 -10.2853 2.00000
29 -10.0333 2.00000
30 -9.9427 2.00000
31 -9.8985 2.00000
32 -9.4230 2.00000
33 -9.0806 2.00000
34 -8.5510 2.00000
35 -7.9741 2.00000
36 -7.5142 2.00002
37 -7.4445 2.00013
38 -7.0277 2.04563
39 -6.6367 -0.04494
40 -3.7207 -0.00000
41 -1.3987 0.00000
42 -0.6546 0.00000
43 0.6021 0.00000
44 0.8827 0.00000
45 1.1734 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9169 2.00000
2 -31.1446 2.00000
3 -30.5223 2.00000
4 -30.3926 2.00000
5 -30.2769 2.00000
6 -29.4270 2.00000
7 -28.7958 2.00000
8 -28.1687 2.00000
9 -26.3041 2.00000
10 -20.7828 2.00000
11 -15.1252 2.00000
12 -14.0367 2.00000
13 -13.7039 2.00000
14 -13.3316 2.00000
15 -12.9669 2.00000
16 -12.6267 2.00000
17 -12.5213 2.00000
18 -12.0456 2.00000
19 -11.6556 2.00000
20 -11.5219 2.00000
21 -11.3602 2.00000
22 -11.3424 2.00000
23 -11.2881 2.00000
24 -10.8140 2.00000
25 -10.7349 2.00000
26 -10.5113 2.00000
27 -10.3080 2.00000
28 -10.2883 2.00000
29 -10.0323 2.00000
30 -9.9436 2.00000
31 -9.8983 2.00000
32 -9.4216 2.00000
33 -9.0773 2.00000
34 -8.5493 2.00000
35 -7.9722 2.00000
36 -7.5129 2.00002
37 -7.4443 2.00013
38 -7.0258 2.04336
39 -6.6358 -0.04603
40 -3.7102 -0.00000
41 -1.3931 0.00000
42 -0.6817 0.00000
43 0.7325 0.00000
44 0.9830 0.00000
45 1.1047 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
19.947 27.839 0.003 0.002 0.001 0.006 0.003 0.002
27.839 38.859 0.004 0.002 0.002 0.008 0.004 0.003
0.003 0.004 4.393 -0.002 0.001 8.198 -0.003 0.002
0.002 0.002 -0.002 4.396 0.000 -0.003 8.203 0.001
0.001 0.002 0.001 0.000 4.395 0.002 0.001 8.202
0.006 0.008 8.198 -0.003 0.002 15.308 -0.005 0.004
0.003 0.004 -0.003 8.203 0.001 -0.005 15.318 0.002
0.002 0.003 0.002 0.001 8.202 0.004 0.002 15.316
total augmentation occupancy for first ion, spin component: 1
12.865 -7.005 1.339 0.066 -0.748 -0.547 -0.019 0.306
-7.005 4.066 -0.911 -0.063 0.508 0.348 0.014 -0.193
1.339 -0.911 5.156 -0.467 0.811 -1.657 0.196 -0.354
0.066 -0.063 -0.467 6.606 0.120 0.197 -2.280 -0.054
-0.748 0.508 0.811 0.120 5.839 -0.354 -0.053 -1.964
-0.547 0.348 -1.657 0.197 -0.354 0.565 -0.080 0.147
-0.019 0.014 0.196 -2.280 -0.053 -0.080 0.824 0.022
0.306 -0.193 -0.354 -0.054 -1.964 0.147 0.022 0.695
------------------------ 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 -80.81564 2889.00734 -1225.91430 32.80028 -56.28392 -422.39582
Hartree 1794.35547 4644.83085 771.16762 -11.95035 -25.49878 -303.21231
E(xc) -405.46141 -405.85347 -406.36911 0.22844 -0.14164 -0.48969
Local -2784.73054 -8641.32090 -632.48647 -10.44596 80.62080 711.78281
n-local -306.27618 -309.08681 -301.11732 -1.11448 1.42394 -0.59920
augment 148.41430 152.90876 149.91366 -0.34492 0.77956 2.14590
Kinetic 1595.41984 1636.34908 1609.54278 -7.11567 0.35495 18.73392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0155101 -13.0865064 -15.1845221 2.0573492 1.2549030 5.9656134
in kB -30.4662192 -20.9669038 -24.3282971 3.2962383 2.0105772 9.5579706
external PRESSURE = -25.2538067 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
-----------------------------------------------------------------------------------------------
0.252E+02 -.234E+02 -.615E+01 -.257E+02 0.234E+02 0.534E+01 -.105E+00 -.909E-01 0.109E+01 0.345E-03 -.535E-03 -.151E-03
-.238E+02 0.258E+01 -.638E+02 0.143E+02 -.115E+02 0.609E+02 0.108E+02 0.759E+01 0.454E+01 -.527E-03 0.553E-03 0.901E-04
0.849E+02 0.246E+02 -.104E+03 -.100E+03 -.481E+02 0.122E+03 0.157E+02 0.232E+02 -.179E+02 -.423E-03 0.611E-03 -.175E-03
0.478E+02 -.198E+03 0.333E+03 -.468E+02 0.226E+03 -.378E+03 -.980E+00 -.274E+02 0.446E+02 0.469E-03 -.729E-03 0.182E-03
-.132E+03 -.180E+03 -.312E+03 0.154E+03 0.206E+03 0.349E+03 -.222E+02 -.265E+02 -.378E+02 -.220E-04 -.949E-03 -.492E-03
0.379E+03 -.312E+02 -.104E+03 -.427E+03 0.188E+02 0.118E+03 0.478E+02 0.125E+02 -.140E+02 0.111E-02 -.476E-03 -.128E-03
0.297E+03 -.311E+02 -.219E+03 -.328E+03 0.476E+02 0.240E+03 0.330E+02 -.170E+02 -.223E+02 0.315E-03 0.763E-03 -.194E-03
0.263E+02 0.223E+03 -.253E+03 -.257E+02 -.255E+03 0.278E+03 -.205E+00 0.347E+02 -.257E+02 -.484E-03 0.283E-04 0.246E-03
-.464E+03 -.166E+03 0.100E+03 0.513E+03 0.176E+03 -.119E+03 -.482E+02 -.960E+01 0.189E+02 -.202E-02 0.151E-03 0.546E-03
0.220E+03 0.169E+03 0.336E+03 -.236E+03 -.184E+03 -.383E+03 0.148E+02 0.134E+02 0.475E+02 -.225E-03 0.472E-03 -.135E-03
-.137E+03 0.296E+02 0.354E+03 0.148E+03 -.271E+02 -.361E+03 -.127E+02 -.235E+01 0.868E+01 -.129E-02 0.226E-02 -.162E-03
-.346E+03 0.170E+03 -.690E+02 0.359E+03 -.172E+03 0.678E+02 -.150E+02 0.207E+01 0.178E+01 -.188E-03 0.287E-03 0.528E-05
-----------------------------------------------------------------------------------------------
-.227E+02 -.106E+02 -.931E+01 0.568E-13 0.284E-13 -.853E-13 0.227E+02 0.106E+02 0.934E+01 -.294E-02 0.243E-02 -.368E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.14172 7.72035 5.32697 -0.616866 -0.127183 0.276522
3.21608 3.53078 5.34379 1.366330 -1.342053 1.584335
4.05307 6.13682 5.18470 0.246580 -0.300952 0.153821
3.17353 8.53365 3.99314 0.024145 0.304863 -0.464623
3.84787 8.51876 6.50180 -0.003770 -0.282269 -0.229570
1.66585 7.33332 5.75040 0.224502 0.044939 -0.109022
1.97106 4.33443 6.18686 2.533890 -0.494917 -1.641806
3.22604 2.17019 6.34857 0.338595 2.068426 -1.489912
5.26790 6.54698 4.73591 0.716848 0.732131 0.596811
2.69623 3.10019 3.93634 -0.975976 -0.631295 -0.346286
4.47898 4.59191 3.97193 -1.775572 0.140501 1.143712
5.50571 3.21014 5.19230 -2.078708 -0.112191 0.526018
-----------------------------------------------------------------------------------
total drift: 0.006909 -0.057139 0.032975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.2914176674 eV
energy without entropy= -57.3309651163 energy(sigma->0) = -57.30460015
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.636 0.944 0.493 2.073
2 0.591 0.735 0.344 1.670
3 1.074 1.815 0.029 2.917
4 1.477 3.750 0.007 5.233
5 1.478 3.736 0.006 5.220
6 1.477 3.742 0.006 5.225
7 1.480 3.693 0.004 5.178
8 1.479 3.702 0.004 5.185
9 1.497 3.638 0.015 5.150
10 1.478 3.751 0.007 5.236
11 1.504 3.587 0.002 5.093
12 1.492 3.590 0.001 5.083
--------------------------------------------------
tot 15.66 36.68 0.92 53.26
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 199.431
User time (sec): 198.284
System time (sec): 1.148
Elapsed time (sec): 199.460
Maximum memory used (kb): 917180.
Average memory used (kb): N/A
Minor page faults: 191678
Major page faults: 0
Voluntary context switches: 3630