./iterations/neb0_image03_iter56_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:06:51
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 0.302 0.746 0.540- 6 1.58 5 1.58 4 1.58 3 1.77
2 0.311 0.414 0.524- 8 1.58 10 1.60 7 1.61 3 1.80 11 2.00
3 0.371 0.584 0.524- 9 1.41 1 1.77 2 1.80
4 0.319 0.820 0.401- 1 1.58
5 0.385 0.821 0.652- 1 1.58
6 0.150 0.739 0.581- 1 1.58
7 0.179 0.461 0.603- 2 1.61
8 0.375 0.309 0.624- 2 1.58
9 0.507 0.614 0.498- 3 1.41
10 0.242 0.352 0.394- 2 1.60
11 0.476 0.385 0.415- 12 1.62 2 2.00
12 0.607 0.327 0.492- 11 1.62
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)
0.301850100 0.746349280 0.540119350
0.311237860 0.414014970 0.523846090
0.371214790 0.584049300 0.523827190
0.318751910 0.820349190 0.401369290
0.385265260 0.820947040 0.651548610
0.149773720 0.739171600 0.580960670
0.178938430 0.460574080 0.603043020
0.375478450 0.309153430 0.623624470
0.506771060 0.614282820 0.497888520
0.241649840 0.351992430 0.393758460
0.476499980 0.384836200 0.415052530
0.606972320 0.327031440 0.492232540
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)
0.30185010 0.74634928 0.54011935
0.31123786 0.41401497 0.52384609
0.37121479 0.58404930 0.52382719
0.31875191 0.82034919 0.40136929
0.38526526 0.82094704 0.65154861
0.14977372 0.73917160 0.58096067
0.17893843 0.46057408 0.60304302
0.37547845 0.30915343 0.62362447
0.50677106 0.61428282 0.49788852
0.24164984 0.35199243 0.39375846
0.47649998 0.38483620 0.41505253
0.60697232 0.32703144 0.49223254
position of ions in cartesian coordinates (Angst):
3.01850100 7.46349280 5.40119350
3.11237860 4.14014970 5.23846090
3.71214790 5.84049300 5.23827190
3.18751910 8.20349190 4.01369290
3.85265260 8.20947040 6.51548610
1.49773720 7.39171600 5.80960670
1.78938430 4.60574080 6.03043020
3.75478450 3.09153430 6.23624470
5.06771060 6.14282820 4.97888520
2.41649840 3.51992430 3.93758460
4.76499980 3.84836200 4.15052530
6.06972320 3.27031440 4.92232540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7943141E+03 (-0.2590983E+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 = 1904.49087665
-Hartree energ DENC = -7407.54518549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48531671
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00105603
eigenvalues EBANDS = -450.92967148
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.31414902 eV
energy without entropy = 794.31520505 energy(sigma->0) = 794.31450103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6912002E+03 (-0.6718647E+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 = 1904.49087665
-Hartree energ DENC = -7407.54518549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48531671
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00353462
eigenvalues EBANDS = -1142.13442902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.11398212 eV
energy without entropy = 103.11044751 energy(sigma->0) = 103.11280392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1625548E+03 (-0.1621144E+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 = 1904.49087665
-Hartree energ DENC = -7407.54518549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48531671
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00996412
eigenvalues EBANDS = -1304.69569298
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44085233 eV
energy without entropy = -59.45081645 energy(sigma->0) = -59.44417371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4594414E+01 (-0.4559422E+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 = 1904.49087665
-Hartree energ DENC = -7407.54518549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48531671
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162756
eigenvalues EBANDS = -1309.29177044
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.03526636 eV
energy without entropy = -64.04689392 energy(sigma->0) = -64.03914221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.9225567E-01 (-0.9210113E-01)
number of electron 76.0000187 magnetization
augmentation part 11.8363036 magnetization
Broyden mixing:
rms(total) = 0.20356E+01 rms(broyden)= 0.20269E+01
rms(prec ) = 0.23394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7407.54518549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48531671
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1309.38399495
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.12752202 eV
energy without entropy = -64.13911842 energy(sigma->0) = -64.13138749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2441245E+01 (-0.4762163E+01)
number of electron 76.0000143 magnetization
augmentation part 11.5108263 magnetization
Broyden mixing:
rms(total) = 0.17760E+01 rms(broyden)= 0.17684E+01
rms(prec ) = 0.24537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7490.98434232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12311497
PAW double counting = 6464.58912172 -6478.59109315
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -1227.05805541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.68627661 eV
energy without entropy = -61.69787376 energy(sigma->0) = -61.69014232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) : 0.1076073E+01 (-0.6462538E+01)
number of electron 76.0000159 magnetization
augmentation part 11.0682088 magnetization
Broyden mixing:
rms(total) = 0.11214E+01 rms(broyden)= 0.11104E+01
rms(prec ) = 0.13200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
1.3843 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7507.04178266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23039707
PAW double counting = 6958.26742747 -6972.42872988
entropy T*S EENTRO = 0.02365025
eigenvalues EBANDS = -1210.88454651
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61020381 eV
energy without entropy = -60.63385406 energy(sigma->0) = -60.61808723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7351662E+00 (-0.1046859E+00)
number of electron 76.0000163 magnetization
augmentation part 11.0678899 magnetization
Broyden mixing:
rms(total) = 0.70829E+00 rms(broyden)= 0.70764E+00
rms(prec ) = 0.90675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
0.3722 0.8991 1.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7512.80730068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68699749
PAW double counting = 8076.79533723 -8089.91290352
entropy T*S EENTRO = 0.03237616
eigenvalues EBANDS = -1205.89292470
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.87503759 eV
energy without entropy = -59.90741374 energy(sigma->0) = -59.88582964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6322172E+00 (-0.1417626E+00)
number of electron 76.0000159 magnetization
augmentation part 11.0854809 magnetization
Broyden mixing:
rms(total) = 0.45374E+00 rms(broyden)= 0.45350E+00
rms(prec ) = 0.61996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
1.9842 0.9751 0.3518 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7515.17550573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94595867
PAW double counting = 8694.24429037 -8706.68328065
entropy T*S EENTRO = 0.01160148
eigenvalues EBANDS = -1203.80926502
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24282044 eV
energy without entropy = -59.25442191 energy(sigma->0) = -59.24668760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) : 0.1901834E+00 (-0.1297140E+00)
number of electron 76.0000155 magnetization
augmentation part 11.1717707 magnetization
Broyden mixing:
rms(total) = 0.22450E+00 rms(broyden)= 0.21793E+00
rms(prec ) = 0.29829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
2.0227 1.3231 0.3442 0.6901 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7516.04799710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97723425
PAW double counting = 8857.03578720 -8869.26892558
entropy T*S EENTRO = -0.00415962
eigenvalues EBANDS = -1202.96795659
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05263700 eV
energy without entropy = -59.04847738 energy(sigma->0) = -59.05125046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.7914637E-01 (-0.7798898E-01)
number of electron 76.0000160 magnetization
augmentation part 11.1013122 magnetization
Broyden mixing:
rms(total) = 0.29594E+00 rms(broyden)= 0.29347E+00
rms(prec ) = 0.42492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.4312 1.6357 1.0812 0.3388 0.5813 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7516.27179401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96777375
PAW double counting = 8872.47612481 -8884.62248496
entropy T*S EENTRO = 0.04957346
eigenvalues EBANDS = -1202.95435686
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13178337 eV
energy without entropy = -59.18135683 energy(sigma->0) = -59.14830786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7189277E-01 (-0.2341785E+00)
number of electron 76.0000148 magnetization
augmentation part 11.2964680 magnetization
Broyden mixing:
rms(total) = 0.85595E+00 rms(broyden)= 0.84876E+00
rms(prec ) = 0.12253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.2025 1.8904 1.0265 0.8487 0.5601 0.3572 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7516.90929988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00524115
PAW double counting = 8882.28509508 -8894.37954617
entropy T*S EENTRO = -0.01667326
eigenvalues EBANDS = -1202.41187349
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.20367614 eV
energy without entropy = -59.18700287 energy(sigma->0) = -59.19811838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1738862E+00 (-0.3464051E+00)
number of electron 76.0000160 magnetization
augmentation part 11.1007262 magnetization
Broyden mixing:
rms(total) = 0.29939E+00 rms(broyden)= 0.28393E+00
rms(prec ) = 0.41125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
2.4543 2.0046 0.9984 0.9984 0.8703 0.5855 0.3510 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.01869747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11929141
PAW double counting = 8878.31305514 -8890.42454134
entropy T*S EENTRO = 0.05005644
eigenvalues EBANDS = -1201.29233452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.02978990 eV
energy without entropy = -59.07984634 energy(sigma->0) = -59.04647538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 769
total energy-change (2. order) :-0.5751304E-01 (-0.1196055E-01)
number of electron 76.0000158 magnetization
augmentation part 11.1330026 magnetization
Broyden mixing:
rms(total) = 0.89308E-01 rms(broyden)= 0.89288E-01
rms(prec ) = 0.12821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.4463 1.9908 1.0004 0.9061 0.9061 0.5714 0.3477 0.2330 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.36583370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07775269
PAW double counting = 8874.50594808 -8886.60102526
entropy T*S EENTRO = 0.02324904
eigenvalues EBANDS = -1200.95077422
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08730294 eV
energy without entropy = -59.11055198 energy(sigma->0) = -59.09505262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8210252E-03 (-0.1449923E-02)
number of electron 76.0000157 magnetization
augmentation part 11.1460440 magnetization
Broyden mixing:
rms(total) = 0.13213E-01 rms(broyden)= 0.10211E-01
rms(prec ) = 0.15265E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
2.5096 2.0561 1.1932 0.9070 0.9070 0.9075 0.7381 0.5955 0.3517 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.41254617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07715615
PAW double counting = 8873.83060852 -8885.92147405
entropy T*S EENTRO = 0.01188596
eigenvalues EBANDS = -1200.89549277
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08648191 eV
energy without entropy = -59.09836787 energy(sigma->0) = -59.09044390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.6125697E-02 (-0.7372368E-03)
number of electron 76.0000157 magnetization
augmentation part 11.1568580 magnetization
Broyden mixing:
rms(total) = 0.57534E-01 rms(broyden)= 0.56949E-01
rms(prec ) = 0.82758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.6290 2.6290 1.6590 1.0608 0.9457 0.9457 0.8121 0.6924 0.6117 0.3517
0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.57584611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07618386
PAW double counting = 8870.38795403 -8882.46800048
entropy T*S EENTRO = 0.00347022
eigenvalues EBANDS = -1200.73974956
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09260761 eV
energy without entropy = -59.09607783 energy(sigma->0) = -59.09376435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.5153368E-03 (-0.3622272E-03)
number of electron 76.0000157 magnetization
augmentation part 11.1496418 magnetization
Broyden mixing:
rms(total) = 0.15613E-01 rms(broyden)= 0.15375E-01
rms(prec ) = 0.22647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.4705 2.2981 1.9095 1.2803 1.0122 1.0122 0.9118 0.9118 0.6195 0.6195
0.3517 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.75126080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07778906
PAW double counting = 8867.03129988 -8879.10461070
entropy T*S EENTRO = 0.00805550
eigenvalues EBANDS = -1200.57674565
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09209227 eV
energy without entropy = -59.10014777 energy(sigma->0) = -59.09477744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1943732E-02 (-0.1872891E-03)
number of electron 76.0000157 magnetization
augmentation part 11.1548370 magnetization
Broyden mixing:
rms(total) = 0.46639E-01 rms(broyden)= 0.46562E-01
rms(prec ) = 0.67525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
2.5804 2.5804 1.8482 1.3674 1.0980 1.0980 0.9030 0.9030 0.8846 0.6269
0.6269 0.3517 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.80891947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07678622
PAW double counting = 8868.49341444 -8880.56566800
entropy T*S EENTRO = 0.00427935
eigenvalues EBANDS = -1200.51730898
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09403600 eV
energy without entropy = -59.09831535 energy(sigma->0) = -59.09546245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) : 0.1003667E-02 (-0.3421659E-03)
number of electron 76.0000157 magnetization
augmentation part 11.1475833 magnetization
Broyden mixing:
rms(total) = 0.55302E-02 rms(broyden)= 0.38806E-02
rms(prec ) = 0.57600E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
3.0299 2.6023 1.9366 1.4718 1.4718 1.0012 1.0012 0.9311 0.9075 0.9075
0.6131 0.6131 0.3517 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.87454186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07780180
PAW double counting = 8868.85920147 -8880.93303759
entropy T*S EENTRO = 0.00976311
eigenvalues EBANDS = -1200.45559971
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09303234 eV
energy without entropy = -59.10279544 energy(sigma->0) = -59.09628670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1453117E-02 (-0.7762048E-05)
number of electron 76.0000157 magnetization
augmentation part 11.1472597 magnetization
Broyden mixing:
rms(total) = 0.21556E-02 rms(broyden)= 0.19370E-02
rms(prec ) = 0.30304E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
3.7738 2.5493 1.9167 1.9167 1.3222 1.3222 1.0063 1.0063 0.8662 0.8662
0.8613 0.6168 0.6168 0.3517 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.95097916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07834245
PAW double counting = 8868.81966281 -8880.89514276
entropy T*S EENTRO = 0.00999088
eigenvalues EBANDS = -1200.37974011
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09448545 eV
energy without entropy = -59.10447633 energy(sigma->0) = -59.09781575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.2526142E-03 (-0.8430774E-05)
number of electron 76.0000157 magnetization
augmentation part 11.1462752 magnetization
Broyden mixing:
rms(total) = 0.44444E-02 rms(broyden)= 0.43648E-02
rms(prec ) = 0.62771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
5.1771 2.2633 2.2633 2.1154 1.5538 1.1993 1.1993 0.9446 0.9446 0.3517
0.9955 0.8699 0.8699 0.6160 0.6160 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.97197525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07763243
PAW double counting = 8868.74719559 -8880.82345905
entropy T*S EENTRO = 0.01082168
eigenvalues EBANDS = -1200.35833390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09473807 eV
energy without entropy = -59.10555974 energy(sigma->0) = -59.09834529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.8389540E-04 (-0.6709857E-05)
number of electron 76.0000157 magnetization
augmentation part 11.1472248 magnetization
Broyden mixing:
rms(total) = 0.14815E-02 rms(broyden)= 0.14180E-02
rms(prec ) = 0.21098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
6.0665 2.6616 2.6616 2.0359 2.0359 0.2287 0.3517 1.0627 1.0627 1.1196
1.1196 0.9782 0.9782 0.8521 0.8521 0.6154 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.98236440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07749378
PAW double counting = 8868.86232199 -8880.93891806
entropy T*S EENTRO = 0.01007136
eigenvalues EBANDS = -1200.34680707
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09482196 eV
energy without entropy = -59.10489333 energy(sigma->0) = -59.09817908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.6094313E-04 (-0.5008020E-06)
number of electron 76.0000157 magnetization
augmentation part 11.1473121 magnetization
Broyden mixing:
rms(total) = 0.19701E-02 rms(broyden)= 0.19654E-02
rms(prec ) = 0.28391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
6.8514 2.8168 2.3136 2.3136 1.7924 1.4397 1.1552 1.1552 0.9976 0.9976
0.2287 0.3517 1.0509 0.6153 0.6153 0.8662 0.8662 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.98263500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07722620
PAW double counting = 8869.06076144 -8881.13744688
entropy T*S EENTRO = 0.01000410
eigenvalues EBANDS = -1200.34617320
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09488291 eV
energy without entropy = -59.10488701 energy(sigma->0) = -59.09821761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1851775E-04 (-0.6184568E-06)
number of electron 76.0000157 magnetization
augmentation part 11.1470452 magnetization
Broyden mixing:
rms(total) = 0.38847E-03 rms(broyden)= 0.36256E-03
rms(prec ) = 0.52824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
7.3276 3.3195 2.5179 2.2917 1.9349 1.9349 0.2287 0.3517 1.1931 1.1931
1.0203 1.0203 1.0443 1.0443 0.6153 0.6153 0.8685 0.8685 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.98310759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07715060
PAW double counting = 8868.95702820 -8881.03364961
entropy T*S EENTRO = 0.01020530
eigenvalues EBANDS = -1200.34590876
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09490142 eV
energy without entropy = -59.10510672 energy(sigma->0) = -59.09830319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1614015E-04 (-0.2051184E-06)
number of electron 76.0000157 magnetization
augmentation part 11.1469175 magnetization
Broyden mixing:
rms(total) = 0.43423E-03 rms(broyden)= 0.42083E-03
rms(prec ) = 0.60638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
7.5457 3.7133 2.4203 2.2467 2.2467 1.9969 0.2287 0.3517 1.1574 1.1574
1.0133 1.0133 1.1219 1.1219 0.6153 0.6153 0.8683 0.8683 0.9128 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.98317387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07714254
PAW double counting = 8868.91165239 -8880.98820359
entropy T*S EENTRO = 0.01030421
eigenvalues EBANDS = -1200.34601968
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09491756 eV
energy without entropy = -59.10522178 energy(sigma->0) = -59.09835230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4008843E-05 (-0.3049021E-07)
number of electron 76.0000157 magnetization
augmentation part 11.1469175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1904.49087665
-Hartree energ DENC = -7518.98359711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07715958
PAW double counting = 8868.93386590 -8881.01041031
entropy T*S EENTRO = 0.01028979
eigenvalues EBANDS = -1200.34560986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09492157 eV
energy without entropy = -59.10521137 energy(sigma->0) = -59.09835150
--------------------------------------------------------------------------------------------------------
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 -96.2368 2 -95.8601 3 -76.3094 4 -86.1145 5 -86.1140
6 -86.1650 7 -85.1194 8 -85.4255 9 -87.1809 10 -85.5369
11 -87.1366 12 -85.9661
E-fermi : -7.0929 XC(G=0): -2.1781 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7578 2.00000
2 -31.0719 2.00000
3 -30.7786 2.00000
4 -30.1314 2.00000
5 -30.0896 2.00000
6 -30.0163 2.00000
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12 -14.5132 2.00000
13 -13.6976 2.00000
14 -13.2132 2.00000
15 -12.9681 2.00000
16 -12.5382 2.00000
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18 -12.1982 2.00000
19 -11.9713 2.00000
20 -11.7292 2.00000
21 -11.2523 2.00000
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23 -11.0104 2.00000
24 -10.9903 2.00000
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38 -7.2445 1.95716
39 -6.9386 0.03524
40 -2.2525 -0.00000
41 -0.7776 0.00000
42 0.7195 0.00000
43 0.9489 0.00000
44 1.2396 0.00000
45 1.3975 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7589 2.00000
2 -31.0732 2.00000
3 -30.7799 2.00000
4 -30.1328 2.00000
5 -30.0909 2.00000
6 -30.0177 2.00000
7 -29.4933 2.00000
8 -29.0894 2.00000
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10 -21.1581 2.00000
11 -15.2057 2.00000
12 -14.5141 2.00000
13 -13.6988 2.00000
14 -13.2140 2.00000
15 -12.9690 2.00000
16 -12.5392 2.00000
17 -12.3689 2.00000
18 -12.1993 2.00000
19 -11.9725 2.00000
20 -11.7304 2.00000
21 -11.2532 2.00000
22 -11.0813 2.00000
23 -11.0116 2.00000
24 -10.9914 2.00000
25 -10.7730 2.00000
26 -10.5481 2.00000
27 -10.4440 2.00000
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29 -10.2689 2.00000
30 -9.9730 2.00000
31 -9.8946 2.00000
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33 -9.3678 2.00000
34 -9.1657 2.00000
35 -9.0686 2.00000
36 -8.7479 2.00000
37 -8.6039 2.00000
38 -7.2464 1.96247
39 -6.9408 0.04160
40 -2.2618 -0.00000
41 -0.7301 0.00000
42 0.7111 0.00000
43 0.8450 0.00000
44 1.2618 0.00000
45 1.3424 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.7590 2.00000
2 -31.0733 2.00000
3 -30.7796 2.00000
4 -30.1329 2.00000
5 -30.0911 2.00000
6 -30.0177 2.00000
7 -29.4935 2.00000
8 -29.0892 2.00000
9 -27.5326 2.00000
10 -21.1580 2.00000
11 -15.2061 2.00000
12 -14.5139 2.00000
13 -13.6985 2.00000
14 -13.2142 2.00000
15 -12.9690 2.00000
16 -12.5386 2.00000
17 -12.3692 2.00000
18 -12.1991 2.00000
19 -11.9733 2.00000
20 -11.7302 2.00000
21 -11.2509 2.00000
22 -11.0815 2.00000
23 -11.0125 2.00000
24 -10.9911 2.00000
25 -10.7739 2.00000
26 -10.5463 2.00000
27 -10.4463 2.00000
28 -10.3759 2.00000
29 -10.2679 2.00000
30 -9.9733 2.00000
31 -9.8948 2.00000
32 -9.8373 2.00000
33 -9.3683 2.00000
34 -9.1659 2.00000
35 -9.0688 2.00000
36 -8.7479 2.00000
37 -8.6040 2.00000
38 -7.2460 1.96129
39 -6.9412 0.04269
40 -2.2552 -0.00000
41 -0.6060 0.00000
42 0.1274 0.00000
43 1.1170 0.00000
44 1.3534 0.00000
45 1.5627 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.7590 2.00000
2 -31.0733 2.00000
3 -30.7797 2.00000
4 -30.1327 2.00000
5 -30.0912 2.00000
6 -30.0177 2.00000
7 -29.4931 2.00000
8 -29.0894 2.00000
9 -27.5325 2.00000
10 -21.1580 2.00000
11 -15.2057 2.00000
12 -14.5141 2.00000
13 -13.6986 2.00000
14 -13.2143 2.00000
15 -12.9690 2.00000
16 -12.5394 2.00000
17 -12.3690 2.00000
18 -12.1991 2.00000
19 -11.9725 2.00000
20 -11.7307 2.00000
21 -11.2536 2.00000
22 -11.0813 2.00000
23 -11.0115 2.00000
24 -10.9913 2.00000
25 -10.7733 2.00000
26 -10.5480 2.00000
27 -10.4440 2.00000
28 -10.3753 2.00000
29 -10.2690 2.00000
30 -9.9735 2.00000
31 -9.8944 2.00000
32 -9.8370 2.00000
33 -9.3677 2.00000
34 -9.1661 2.00000
35 -9.0685 2.00000
36 -8.7480 2.00000
37 -8.6034 2.00000
38 -7.2460 1.96137
39 -6.9408 0.04158
40 -2.2557 -0.00000
41 -0.7250 0.00000
42 0.6488 0.00000
43 0.7874 0.00000
44 1.1889 0.00000
45 1.5220 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.7589 2.00000
2 -31.0730 2.00000
3 -30.7796 2.00000
4 -30.1328 2.00000
5 -30.0910 2.00000
6 -30.0176 2.00000
7 -29.4932 2.00000
8 -29.0895 2.00000
9 -27.5326 2.00000
10 -21.1580 2.00000
11 -15.2061 2.00000
12 -14.5137 2.00000
13 -13.6986 2.00000
14 -13.2141 2.00000
15 -12.9691 2.00000
16 -12.5386 2.00000
17 -12.3691 2.00000
18 -12.1993 2.00000
19 -11.9734 2.00000
20 -11.7300 2.00000
21 -11.2507 2.00000
22 -11.0811 2.00000
23 -11.0124 2.00000
24 -10.9911 2.00000
25 -10.7741 2.00000
26 -10.5461 2.00000
27 -10.4461 2.00000
28 -10.3757 2.00000
29 -10.2678 2.00000
30 -9.9734 2.00000
31 -9.8947 2.00000
32 -9.8371 2.00000
33 -9.3682 2.00000
34 -9.1659 2.00000
35 -9.0687 2.00000
36 -8.7479 2.00000
37 -8.6039 2.00000
38 -7.2455 1.95986
39 -6.9404 0.04045
40 -2.2607 -0.00000
41 -0.5674 0.00000
42 0.2193 0.00000
43 1.0671 0.00000
44 1.1614 0.00000
45 1.3954 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.7589 2.00000
2 -31.0734 2.00000
3 -30.7798 2.00000
4 -30.1328 2.00000
5 -30.0908 2.00000
6 -30.0175 2.00000
7 -29.4931 2.00000
8 -29.0893 2.00000
9 -27.5323 2.00000
10 -21.1580 2.00000
11 -15.2060 2.00000
12 -14.5138 2.00000
13 -13.6985 2.00000
14 -13.2140 2.00000
15 -12.9688 2.00000
16 -12.5389 2.00000
17 -12.3690 2.00000
18 -12.1993 2.00000
19 -11.9728 2.00000
20 -11.7301 2.00000
21 -11.2510 2.00000
22 -11.0813 2.00000
23 -11.0125 2.00000
24 -10.9912 2.00000
25 -10.7739 2.00000
26 -10.5463 2.00000
27 -10.4461 2.00000
28 -10.3759 2.00000
29 -10.2678 2.00000
30 -9.9733 2.00000
31 -9.8948 2.00000
32 -9.8372 2.00000
33 -9.3684 2.00000
34 -9.1659 2.00000
35 -9.0688 2.00000
36 -8.7474 2.00000
37 -8.6038 2.00000
38 -7.2455 1.96001
39 -6.9413 0.04299
40 -2.2552 -0.00000
41 -0.5606 0.00000
42 0.2144 0.00000
43 0.8727 0.00000
44 1.1485 0.00000
45 1.3671 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.7589 2.00000
2 -31.0732 2.00000
3 -30.7797 2.00000
4 -30.1327 2.00000
5 -30.0911 2.00000
6 -30.0176 2.00000
7 -29.4933 2.00000
8 -29.0894 2.00000
9 -27.5324 2.00000
10 -21.1580 2.00000
11 -15.2058 2.00000
12 -14.5141 2.00000
13 -13.6986 2.00000
14 -13.2141 2.00000
15 -12.9690 2.00000
16 -12.5393 2.00000
17 -12.3688 2.00000
18 -12.1992 2.00000
19 -11.9721 2.00000
20 -11.7308 2.00000
21 -11.2534 2.00000
22 -11.0809 2.00000
23 -11.0116 2.00000
24 -10.9916 2.00000
25 -10.7730 2.00000
26 -10.5478 2.00000
27 -10.4438 2.00000
28 -10.3753 2.00000
29 -10.2691 2.00000
30 -9.9732 2.00000
31 -9.8944 2.00000
32 -9.8371 2.00000
33 -9.3676 2.00000
34 -9.1661 2.00000
35 -9.0686 2.00000
36 -8.7478 2.00000
37 -8.6035 2.00000
38 -7.2457 1.96043
39 -6.9408 0.04143
40 -2.2611 -0.00000
41 -0.6838 0.00000
42 0.7792 0.00000
43 0.8216 0.00000
44 1.0275 0.00000
45 1.3579 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.7580 2.00000
2 -31.0721 2.00000
3 -30.7787 2.00000
4 -30.1318 2.00000
5 -30.0899 2.00000
6 -30.0166 2.00000
7 -29.4922 2.00000
8 -29.0882 2.00000
9 -27.5313 2.00000
10 -21.1577 2.00000
11 -15.2056 2.00000
12 -14.5133 2.00000
13 -13.6978 2.00000
14 -13.2133 2.00000
15 -12.9683 2.00000
16 -12.5382 2.00000
17 -12.3681 2.00000
18 -12.1985 2.00000
19 -11.9722 2.00000
20 -11.7293 2.00000
21 -11.2502 2.00000
22 -11.0804 2.00000
23 -11.0115 2.00000
24 -10.9902 2.00000
25 -10.7726 2.00000
26 -10.5452 2.00000
27 -10.4450 2.00000
28 -10.3746 2.00000
29 -10.2671 2.00000
30 -9.9719 2.00000
31 -9.8938 2.00000
32 -9.8360 2.00000
33 -9.3671 2.00000
34 -9.1646 2.00000
35 -9.0674 2.00000
36 -8.7464 2.00000
37 -8.6023 2.00000
38 -7.2438 1.95499
39 -6.9390 0.03645
40 -2.2585 -0.00000
41 -0.5270 0.00000
42 0.2925 0.00000
43 0.9941 0.00000
44 1.2703 0.00000
45 1.2927 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
19.908 27.785 0.002 -0.000 0.000 0.003 -0.000 0.000
27.785 38.783 0.002 -0.000 0.000 0.004 -0.000 0.000
0.002 0.002 4.386 -0.000 0.001 8.184 -0.000 0.002
-0.000 -0.000 -0.000 4.388 -0.000 -0.000 8.189 -0.000
0.000 0.000 0.001 -0.000 4.389 0.002 -0.000 8.191
0.003 0.004 8.184 -0.000 0.002 15.282 -0.001 0.003
-0.000 -0.000 -0.000 8.189 -0.000 -0.001 15.290 -0.000
0.000 0.000 0.002 -0.000 8.191 0.003 -0.000 15.294
total augmentation occupancy for first ion, spin component: 1
12.957 -6.995 1.152 0.147 -0.398 -0.516 -0.065 0.182
-6.995 3.987 -0.801 -0.100 0.277 0.345 0.042 -0.122
1.152 -0.801 5.149 -0.107 0.431 -1.632 0.050 -0.199
0.147 -0.100 -0.107 6.420 0.024 0.050 -2.204 -0.010
-0.398 0.277 0.431 0.024 6.351 -0.199 -0.010 -2.177
-0.516 0.345 -1.632 0.050 -0.199 0.541 -0.022 0.089
-0.065 0.042 0.050 -2.204 -0.010 -0.022 0.792 0.005
0.182 -0.122 -0.199 -0.010 -2.177 0.089 0.005 0.780
------------------------ 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 1002.17257 2219.56619 -1317.25293 -333.23693 121.07598 -279.37250
Hartree 2676.89707 4075.97412 766.11466 -269.57432 116.90666 -242.65911
E(xc) -407.05201 -407.98793 -408.19991 0.01334 0.03046 -0.30291
Local -4723.79766 -7416.95588 -553.61110 596.00322 -246.84816 532.47048
n-local -300.82874 -309.67161 -309.08479 -2.33647 -1.82829 4.52610
augment 144.01546 156.03310 152.17807 1.86012 1.89978 -3.08373
Kinetic 1577.78804 1651.00531 1638.93087 7.11427 8.68359 -11.95146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7266235 -11.9580543 -10.8464975 -0.1567581 -0.0799683 -0.3731341
in kB -17.1859530 -19.1589235 -17.3780124 -0.2511543 -0.1281234 -0.5978269
external PRESSURE = -17.9076296 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
-----------------------------------------------------------------------------------------------
0.342E+02 -.563E+02 -.844E+01 -.345E+02 0.566E+02 0.857E+01 0.236E+00 -.387E+00 -.145E+00 -.957E-03 0.216E-02 0.921E-04
0.335E+02 0.263E+02 -.378E+01 -.389E+02 -.274E+02 0.745E+01 0.529E+01 0.106E+01 -.353E+01 0.105E-02 -.310E-02 -.122E-02
0.722E+02 -.234E+02 -.313E+02 -.868E+02 0.174E+02 0.371E+02 0.147E+02 0.602E+01 -.581E+01 0.187E-03 -.194E-02 -.104E-02
0.167E+02 -.235E+03 0.344E+03 -.112E+02 0.259E+03 -.388E+03 -.543E+01 -.238E+02 0.445E+02 -.175E-03 0.256E-02 -.126E-02
-.153E+03 -.238E+03 -.311E+03 0.180E+03 0.262E+03 0.347E+03 -.269E+02 -.242E+02 -.360E+02 0.406E-03 0.267E-02 0.108E-02
0.387E+03 -.123E+03 -.109E+03 -.436E+03 0.121E+03 0.123E+03 0.498E+02 0.251E+01 -.137E+02 -.199E-02 0.106E-02 0.339E-03
0.377E+03 0.424E+02 -.234E+03 -.416E+03 -.309E+02 0.257E+03 0.386E+02 -.113E+02 -.229E+02 -.210E-02 -.239E-02 0.315E-03
-.480E+02 0.293E+03 -.345E+03 0.680E+02 -.326E+03 0.376E+03 -.201E+02 0.332E+02 -.315E+02 0.271E-02 -.167E-02 -.201E-02
-.454E+03 -.168E+03 0.605E+02 0.500E+03 0.176E+03 -.691E+02 -.463E+02 -.753E+01 0.868E+01 0.665E-02 -.187E-02 -.209E-02
0.266E+03 0.196E+03 0.345E+03 -.287E+03 -.215E+03 -.384E+03 0.219E+02 0.189E+02 0.385E+02 0.180E-02 -.182E-02 -.972E-03
-.117E+03 0.857E+02 0.361E+03 0.119E+03 -.840E+02 -.382E+03 -.213E+01 -.182E+01 0.209E+02 0.780E-02 -.620E-02 0.251E-02
-.430E+03 0.202E+03 -.597E+02 0.444E+03 -.209E+03 0.676E+02 -.147E+02 0.696E+01 -.806E+01 -.352E-02 0.667E-03 -.322E-02
-----------------------------------------------------------------------------------------------
-.150E+02 0.330E+00 0.915E+01 0.568E-13 -.853E-13 -.284E-13 0.150E+02 -.324E+00 -.916E+01 0.119E-01 -.985E-02 -.748E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01850 7.46349 5.40119 -0.060079 -0.113935 -0.014206
3.11238 4.14015 5.23846 -0.078291 -0.033362 0.140726
3.71215 5.84049 5.23827 0.067567 -0.062798 -0.035704
3.18752 8.20349 4.01369 -0.015799 0.039558 0.034229
3.85265 8.20947 6.51549 -0.011546 0.053515 0.004957
1.49774 7.39172 5.80961 0.041405 -0.011171 -0.065840
1.78938 4.60574 6.03043 -0.127759 0.113316 0.081842
3.75478 3.09153 6.23624 -0.054246 -0.020782 0.193444
5.06771 6.14283 4.97889 0.043757 -0.068051 0.052968
2.41650 3.51992 3.93758 0.246379 0.076302 -0.093621
4.76500 3.84836 4.15053 0.066090 -0.103657 -0.107301
6.06972 3.27031 4.92233 -0.117478 0.131064 -0.191494
-----------------------------------------------------------------------------------
total drift: 0.022898 -0.004070 -0.016656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.0949215722 eV
energy without entropy= -59.1052113665 energy(sigma->0) = -59.09835150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.950 0.506 2.081
2 0.603 0.910 0.491 2.005
3 1.000 2.021 0.023 3.044
4 1.476 3.747 0.006 5.229
5 1.476 3.747 0.006 5.229
6 1.476 3.746 0.006 5.229
7 1.474 3.752 0.006 5.232
8 1.475 3.753 0.006 5.234
9 1.495 3.634 0.012 5.141
10 1.476 3.742 0.006 5.224
11 1.504 3.575 0.005 5.084
12 1.511 3.517 0.004 5.032
--------------------------------------------------
tot 15.59 37.09 1.08 53.76
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 196.683
User time (sec): 195.628
System time (sec): 1.056
Elapsed time (sec): 196.852
Maximum memory used (kb): 913428.
Average memory used (kb): N/A
Minor page faults: 189599
Major page faults: 0
Voluntary context switches: 2787