./iterations/neb0_image06_iter12_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 23:31:47
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 0.312 0.771 0.533- 6 1.57 4 1.58 5 1.58 3 1.86
2 0.328 0.352 0.538- 8 1.54 7 1.63 10 1.65 11 2.05
3 0.405 0.611 0.519- 9 1.38 1 1.86
4 0.317 0.854 0.398- 1 1.58
5 0.385 0.850 0.650- 1 1.58
6 0.166 0.734 0.575- 1 1.57
7 0.206 0.433 0.611- 2 1.63
8 0.327 0.229 0.630- 2 1.54
9 0.528 0.656 0.477- 3 1.38
10 0.264 0.308 0.392- 2 1.65
11 0.443 0.454 0.403- 2 2.05
12 0.545 0.321 0.520-
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)
0.311697930 0.771357880 0.533118420
0.327799910 0.352357660 0.538195210
0.404670930 0.610709520 0.519389640
0.317186790 0.853715960 0.398169390
0.384830080 0.850040010 0.649589660
0.165692930 0.733949580 0.575475650
0.205975080 0.432743930 0.611144080
0.326881990 0.228712570 0.630154090
0.527696950 0.655684490 0.477389410
0.264353520 0.308281920 0.391873710
0.442911600 0.454011590 0.403040550
0.544706020 0.321186680 0.519730920
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)
0.31169793 0.77135788 0.53311842
0.32779991 0.35235766 0.53819521
0.40467093 0.61070952 0.51938964
0.31718679 0.85371596 0.39816939
0.38483008 0.85004001 0.64958966
0.16569293 0.73394958 0.57547565
0.20597508 0.43274393 0.61114408
0.32688199 0.22871257 0.63015409
0.52769695 0.65568449 0.47738941
0.26435352 0.30828192 0.39187371
0.44291160 0.45401159 0.40304055
0.54470602 0.32118668 0.51973092
position of ions in cartesian coordinates (Angst):
3.11697930 7.71357880 5.33118420
3.27799910 3.52357660 5.38195210
4.04670930 6.10709520 5.19389640
3.17186790 8.53715960 3.98169390
3.84830080 8.50040010 6.49589660
1.65692930 7.33949580 5.75475650
2.05975080 4.32743930 6.11144080
3.26881990 2.28712570 6.30154090
5.27696950 6.55684490 4.77389410
2.64353520 3.08281920 3.91873710
4.42911600 4.54011590 4.03040550
5.44706020 3.21186680 5.19730920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4055 (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) : 0.7959410E+03 (-0.2574366E+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 = 1694.11726467
-Hartree energ DENC = -7208.27899066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43288087
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00264080
eigenvalues EBANDS = -437.14135672
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.94102601 eV
energy without entropy = 795.94366681 energy(sigma->0) = 795.94190627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6883562E+03 (-0.6701157E+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 = 1694.11726467
-Hartree energ DENC = -7208.27899066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43288087
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00402238
eigenvalues EBANDS = -1125.50419688
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.58484904 eV
energy without entropy = 107.58082665 energy(sigma->0) = 107.58350824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1668050E+03 (-0.1660458E+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 = 1694.11726467
-Hartree energ DENC = -7208.27899066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43288087
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00663509
eigenvalues EBANDS = -1292.31184480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22018619 eV
energy without entropy = -59.22682128 energy(sigma->0) = -59.22239789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5033983E+01 (-0.5008806E+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 = 1694.11726467
-Hartree energ DENC = -7208.27899066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43288087
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01170857
eigenvalues EBANDS = -1297.35090089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.25416879 eV
energy without entropy = -64.26587736 energy(sigma->0) = -64.25807164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.1000755E+00 (-0.9988564E-01)
number of electron 75.9999848 magnetization
augmentation part 12.0855615 magnetization
Broyden mixing:
rms(total) = 0.19586E+01 rms(broyden)= 0.19548E+01
rms(prec ) = 0.24085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7208.27899066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.43288087
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1297.45086407
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.35424425 eV
energy without entropy = -64.36584055 energy(sigma->0) = -64.35810968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.3631834E+01 (-0.6354482E+01)
number of electron 75.9999842 magnetization
augmentation part 10.8837254 magnetization
Broyden mixing:
rms(total) = 0.18901E+01 rms(broyden)= 0.18838E+01
rms(prec ) = 0.24281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7312.80362895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33419767
PAW double counting = 6383.88358083 -6398.79202361
entropy T*S EENTRO = 0.01159834
eigenvalues EBANDS = -1193.20590278
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.72241004 eV
energy without entropy = -60.73400839 energy(sigma->0) = -60.72627616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1590940E+01 (-0.4981713E+01)
number of electron 75.9999864 magnetization
augmentation part 11.2587629 magnetization
Broyden mixing:
rms(total) = 0.91840E+00 rms(broyden)= 0.91043E+00
rms(prec ) = 0.11643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
1.2765 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7306.55862932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95809346
PAW double counting = 6808.63736611 -6822.38202404
entropy T*S EENTRO = 0.01159671
eigenvalues EBANDS = -1198.64764187
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13147050 eV
energy without entropy = -59.14306720 energy(sigma->0) = -59.13533607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.9313333E+00 (-0.1590009E+00)
number of electron 75.9999865 magnetization
augmentation part 11.1643096 magnetization
Broyden mixing:
rms(total) = 0.49626E+00 rms(broyden)= 0.49571E+00
rms(prec ) = 0.66972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
0.3917 0.9748 1.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7315.17575238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55369826
PAW double counting = 7633.03640395 -7646.01004197
entropy T*S EENTRO = 0.01491227
eigenvalues EBANDS = -1190.46912581
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.20013723 eV
energy without entropy = -58.21504950 energy(sigma->0) = -58.20510798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1269917E+00 (-0.7285357E+00)
number of electron 75.9999843 magnetization
augmentation part 10.9710275 magnetization
Broyden mixing:
rms(total) = 0.10156E+01 rms(broyden)= 0.10091E+01
rms(prec ) = 0.14021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
1.8474 1.0195 0.4687 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7318.80718627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88373322
PAW double counting = 8280.69935683 -8292.82235253
entropy T*S EENTRO = 0.04359610
eigenvalues EBANDS = -1188.17404468
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.32712888 eV
energy without entropy = -58.37072498 energy(sigma->0) = -58.34166091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) : 0.2584245E+00 (-0.1205130E+01)
number of electron 75.9999866 magnetization
augmentation part 11.1678610 magnetization
Broyden mixing:
rms(total) = 0.37884E+00 rms(broyden)= 0.36692E+00
rms(prec ) = 0.53581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.2010 1.2143 0.9725 0.4105 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7319.33904591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92409287
PAW double counting = 8305.13000900 -8317.15453393
entropy T*S EENTRO = 0.01575569
eigenvalues EBANDS = -1187.49475055
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.06870437 eV
energy without entropy = -58.08446006 energy(sigma->0) = -58.07395627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.2538623E-01 (-0.1527735E-01)
number of electron 75.9999866 magnetization
augmentation part 11.1450002 magnetization
Broyden mixing:
rms(total) = 0.28646E+00 rms(broyden)= 0.28616E+00
rms(prec ) = 0.41126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
2.1854 1.5219 0.7874 0.7874 0.4296 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7321.05830340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00038530
PAW double counting = 8409.00662868 -8420.87680939
entropy T*S EENTRO = 0.02584072
eigenvalues EBANDS = -1185.99082851
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.04331814 eV
energy without entropy = -58.06915886 energy(sigma->0) = -58.05193171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7410450E-01 (-0.3729757E-01)
number of electron 75.9999862 magnetization
augmentation part 11.1179211 magnetization
Broyden mixing:
rms(total) = 0.10666E+00 rms(broyden)= 0.10557E+00
rms(prec ) = 0.15546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.4940 1.7997 0.9843 0.6490 0.6490 0.4203 0.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.87787675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01150488
PAW double counting = 8394.06787727 -8405.89486323
entropy T*S EENTRO = 0.02058405
eigenvalues EBANDS = -1186.14620830
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.96921364 eV
energy without entropy = -57.98979768 energy(sigma->0) = -57.97607499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5475097E-02 (-0.3574312E-02)
number of electron 75.9999862 magnetization
augmentation part 11.1089582 magnetization
Broyden mixing:
rms(total) = 0.55290E-01 rms(broyden)= 0.54437E-01
rms(prec ) = 0.79755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
2.5332 1.8221 0.9728 0.6492 0.6492 0.4172 0.4172 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7321.23398510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02960234
PAW double counting = 8389.23811659 -8401.02516776
entropy T*S EENTRO = 0.02802617
eigenvalues EBANDS = -1185.86104943
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97468873 eV
energy without entropy = -58.00271491 energy(sigma->0) = -57.98403079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2186604E-02 (-0.1405099E-02)
number of electron 75.9999861 magnetization
augmentation part 11.1034809 magnetization
Broyden mixing:
rms(total) = 0.37750E-01 rms(broyden)= 0.37178E-01
rms(prec ) = 0.47261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
2.4792 1.4942 1.4942 1.5250 1.0236 0.4223 0.4223 0.6574 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7321.14375663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02628353
PAW double counting = 8382.97770327 -8394.75741586
entropy T*S EENTRO = 0.04010101
eigenvalues EBANDS = -1185.96955911
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97687534 eV
energy without entropy = -58.01697635 energy(sigma->0) = -57.99024234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.2381515E-02 (-0.3174950E-03)
number of electron 75.9999861 magnetization
augmentation part 11.1065860 magnetization
Broyden mixing:
rms(total) = 0.34921E-01 rms(broyden)= 0.34885E-01
rms(prec ) = 0.54050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
3.0492 2.1278 2.1278 1.1997 1.0677 0.4222 0.4222 0.7038 0.7038 0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.99591224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02031363
PAW double counting = 8379.60220754 -8391.39135872
entropy T*S EENTRO = 0.04813973
eigenvalues EBANDS = -1186.11241526
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.97925685 eV
energy without entropy = -58.02739659 energy(sigma->0) = -57.99530343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1060302E-02 (-0.9010836E-03)
number of electron 75.9999861 magnetization
augmentation part 11.1018196 magnetization
Broyden mixing:
rms(total) = 0.18164E-01 rms(broyden)= 0.17768E-01
rms(prec ) = 0.21496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.7072 2.0146 2.0146 1.1583 1.1583 0.8103 0.8103 0.4222 0.4222 0.6573
0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.61300086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00684900
PAW double counting = 8365.10168241 -8376.88770030
entropy T*S EENTRO = 0.04854956
eigenvalues EBANDS = -1186.48646543
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98031716 eV
energy without entropy = -58.02886671 energy(sigma->0) = -57.99650034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1229361E-02 (-0.8351130E-04)
number of electron 75.9999861 magnetization
augmentation part 11.1035097 magnetization
Broyden mixing:
rms(total) = 0.10243E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.15955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.9572 2.0536 2.0536 1.1451 1.1451 1.0214 1.0214 0.4222 0.4222 0.6787
0.6787 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.58000992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00338642
PAW double counting = 8364.00494667 -8375.79134860
entropy T*S EENTRO = 0.04945835
eigenvalues EBANDS = -1186.51774790
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98154652 eV
energy without entropy = -58.03100487 energy(sigma->0) = -57.99803263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.2044171E-02 (-0.2863133E-03)
number of electron 75.9999860 magnetization
augmentation part 11.0998263 magnetization
Broyden mixing:
rms(total) = 0.20677E-01 rms(broyden)= 0.20529E-01
rms(prec ) = 0.28751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
3.1546 2.0963 2.0963 1.5277 1.5277 0.9672 0.9672 0.9565 0.4222 0.4222
0.6846 0.6846 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.42399196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99915448
PAW double counting = 8361.09150864 -8372.87868974
entropy T*S EENTRO = 0.04886771
eigenvalues EBANDS = -1186.67020827
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98359069 eV
energy without entropy = -58.03245840 energy(sigma->0) = -57.99987992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1195127E-02 (-0.5388237E-04)
number of electron 75.9999860 magnetization
augmentation part 11.1010908 magnetization
Broyden mixing:
rms(total) = 0.13266E-01 rms(broyden)= 0.13252E-01
rms(prec ) = 0.17746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
3.6271 2.3879 2.0109 1.4450 1.4450 1.1566 1.1566 1.0037 1.0037 0.4222
0.4222 0.6823 0.6823 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.30993617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99438039
PAW double counting = 8361.49087032 -8373.28026374
entropy T*S EENTRO = 0.04948696
eigenvalues EBANDS = -1186.77909204
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98478581 eV
energy without entropy = -58.03427277 energy(sigma->0) = -58.00128147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.9083815E-03 (-0.5452906E-04)
number of electron 75.9999861 magnetization
augmentation part 11.1024981 magnetization
Broyden mixing:
rms(total) = 0.25646E-02 rms(broyden)= 0.24031E-02
rms(prec ) = 0.36267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
4.3782 2.6537 2.5006 1.4994 1.4994 1.4036 1.0324 1.0324 1.0842 0.4222
0.4222 0.6840 0.6840 0.8833 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.22986099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99092899
PAW double counting = 8363.33105935 -8375.12101291
entropy T*S EENTRO = 0.04948498
eigenvalues EBANDS = -1186.85606208
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98569420 eV
energy without entropy = -58.03517918 energy(sigma->0) = -58.00218919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5072068E-03 (-0.3371306E-04)
number of electron 75.9999861 magnetization
augmentation part 11.1034355 magnetization
Broyden mixing:
rms(total) = 0.74822E-02 rms(broyden)= 0.74130E-02
rms(prec ) = 0.10392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
5.5806 2.8000 2.2397 1.5686 1.5686 1.6092 1.1533 1.1533 0.4222 0.4222
0.6841 0.6841 0.9450 0.9450 0.8995 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.22726656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99145891
PAW double counting = 8365.78907727 -8377.58097147
entropy T*S EENTRO = 0.04970946
eigenvalues EBANDS = -1186.85797747
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98620140 eV
energy without entropy = -58.03591087 energy(sigma->0) = -58.00277122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1266257E-03 (-0.2268061E-04)
number of electron 75.9999861 magnetization
augmentation part 11.1024138 magnetization
Broyden mixing:
rms(total) = 0.96296E-03 rms(broyden)= 0.80351E-03
rms(prec ) = 0.12029E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
6.1670 2.9502 2.2424 1.5260 1.5260 1.6638 1.2908 1.2908 0.4222 0.4222
1.0535 0.9327 0.9327 0.6840 0.6840 0.8597 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.20129892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99044451
PAW double counting = 8365.47267312 -8377.26391660
entropy T*S EENTRO = 0.04948282
eigenvalues EBANDS = -1186.88348141
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98632803 eV
energy without entropy = -58.03581085 energy(sigma->0) = -58.00282230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1131695E-03 (-0.1193945E-05)
number of electron 75.9999861 magnetization
augmentation part 11.1026310 magnetization
Broyden mixing:
rms(total) = 0.10960E-02 rms(broyden)= 0.10957E-02
rms(prec ) = 0.14591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
7.0269 3.4316 2.4884 2.1737 1.5718 1.5718 1.2780 1.2780 1.2301 0.4222
0.4222 0.9701 0.9701 0.6840 0.6840 0.9681 0.9001 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.19985622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99040113
PAW double counting = 8365.26409535 -8377.05525002
entropy T*S EENTRO = 0.04952467
eigenvalues EBANDS = -1186.88512458
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98644120 eV
energy without entropy = -58.03596587 energy(sigma->0) = -58.00294942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.8322689E-04 (-0.7847771E-06)
number of electron 75.9999861 magnetization
augmentation part 11.1025848 magnetization
Broyden mixing:
rms(total) = 0.51852E-03 rms(broyden)= 0.51681E-03
rms(prec ) = 0.70966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
7.4516 3.4061 2.5643 2.4921 1.5588 1.5588 1.5170 0.4222 0.4222 1.1521
1.1521 0.6841 0.6841 0.9872 0.9872 1.0106 1.0106 0.8615 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.20207021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99062396
PAW double counting = 8365.00459041 -8376.79552193
entropy T*S EENTRO = 0.04955483
eigenvalues EBANDS = -1186.88346994
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98652443 eV
energy without entropy = -58.03607925 energy(sigma->0) = -58.00304270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1508762E-04 (-0.1098576E-06)
number of electron 75.9999861 magnetization
augmentation part 11.1025832 magnetization
Broyden mixing:
rms(total) = 0.35583E-03 rms(broyden)= 0.35536E-03
rms(prec ) = 0.49958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
7.7263 3.6245 2.8857 2.2257 1.5513 1.5513 1.7184 1.2601 1.2601 0.4222
0.4222 1.0934 1.0934 0.6840 0.6840 0.9474 0.9474 0.9910 0.8558 0.6404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.19965518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99052596
PAW double counting = 8364.80097331 -8376.59178933
entropy T*S EENTRO = 0.04954502
eigenvalues EBANDS = -1186.88590775
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98653951 eV
energy without entropy = -58.03608453 energy(sigma->0) = -58.00305452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.9135614E-05 (-0.3386194E-06)
number of electron 75.9999861 magnetization
augmentation part 11.1025832 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1694.11726467
-Hartree energ DENC = -7320.19898106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99057228
PAW double counting = 8364.88314874 -8376.67394936
entropy T*S EENTRO = 0.04951603
eigenvalues EBANDS = -1186.88662373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.98654865 eV
energy without entropy = -58.03606468 energy(sigma->0) = -58.00305399
--------------------------------------------------------------------------------------------------------
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 -96.6076 2 -96.5704 3 -77.2227 4 -86.4449 5 -86.5798
6 -86.5925 7 -85.7164 8 -85.7743 9 -87.9214 10 -84.7109
11 -85.4425 12 -83.6782
E-fermi : -6.8159 XC(G=0): -2.2018 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6589 2.00000
2 -31.1834 2.00000
3 -30.5599 2.00000
4 -30.4483 2.00000
5 -30.3949 2.00000
6 -29.5428 2.00000
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8 -28.3448 2.00000
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11 -15.0499 2.00000
12 -13.9875 2.00000
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16 -12.6970 2.00000
17 -12.4834 2.00000
18 -11.9445 2.00000
19 -11.8887 2.00000
20 -11.4951 2.00000
21 -11.4029 2.00000
22 -11.3796 2.00000
23 -11.3380 2.00000
24 -10.8533 2.00000
25 -10.7819 2.00000
26 -10.6941 2.00000
27 -10.4547 2.00000
28 -10.3557 2.00000
29 -10.2040 2.00000
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32 -9.6337 2.00000
33 -8.9816 2.00000
34 -8.3952 2.00000
35 -8.1535 2.00000
36 -7.6950 2.00000
37 -7.4422 2.00009
38 -7.0446 2.06865
39 -6.5839 -0.06949
40 -2.9446 -0.00000
41 -1.5295 -0.00000
42 -0.7919 0.00000
43 0.7659 0.00000
44 0.9704 0.00000
45 1.1682 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6600 2.00000
2 -31.1850 2.00000
3 -30.5610 2.00000
4 -30.4497 2.00000
5 -30.3958 2.00000
6 -29.5446 2.00000
7 -28.9337 2.00000
8 -28.3462 2.00000
9 -26.4942 2.00000
10 -20.7148 2.00000
11 -15.0505 2.00000
12 -13.9882 2.00000
13 -13.6729 2.00000
14 -13.3122 2.00000
15 -12.9086 2.00000
16 -12.6980 2.00000
17 -12.4847 2.00000
18 -11.9452 2.00000
19 -11.8901 2.00000
20 -11.4961 2.00000
21 -11.4043 2.00000
22 -11.3806 2.00000
23 -11.3393 2.00000
24 -10.8548 2.00000
25 -10.7833 2.00000
26 -10.6954 2.00000
27 -10.4559 2.00000
28 -10.3573 2.00000
29 -10.2053 2.00000
30 -10.1472 2.00000
31 -9.7262 2.00000
32 -9.6349 2.00000
33 -8.9832 2.00000
34 -8.3974 2.00000
35 -8.1551 2.00000
36 -7.6965 2.00000
37 -7.4437 2.00008
38 -7.0465 2.06917
39 -6.5858 -0.06903
40 -2.9430 -0.00000
41 -1.5415 -0.00000
42 -0.7643 0.00000
43 0.7742 0.00000
44 0.9345 0.00000
45 1.1409 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.6601 2.00000
2 -31.1848 2.00000
3 -30.5612 2.00000
4 -30.4497 2.00000
5 -30.3960 2.00000
6 -29.5443 2.00000
7 -28.9340 2.00000
8 -28.3461 2.00000
9 -26.4942 2.00000
10 -20.7147 2.00000
11 -15.0506 2.00000
12 -13.9900 2.00000
13 -13.6728 2.00000
14 -13.3096 2.00000
15 -12.9109 2.00000
16 -12.6994 2.00000
17 -12.4810 2.00000
18 -11.9426 2.00000
19 -11.8855 2.00000
20 -11.5128 2.00000
21 -11.4042 2.00000
22 -11.3778 2.00000
23 -11.3338 2.00000
24 -10.8555 2.00000
25 -10.7842 2.00000
26 -10.6959 2.00000
27 -10.4530 2.00000
28 -10.3575 2.00000
29 -10.2081 2.00000
30 -10.1465 2.00000
31 -9.7266 2.00000
32 -9.6340 2.00000
33 -8.9830 2.00000
34 -8.3966 2.00000
35 -8.1551 2.00000
36 -7.6965 2.00000
37 -7.4446 2.00008
38 -7.0460 2.06904
39 -6.5869 -0.06873
40 -2.9305 -0.00000
41 -1.5265 -0.00000
42 -0.8299 0.00000
43 0.7348 0.00000
44 1.0307 0.00000
45 1.2811 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.6602 2.00000
2 -31.1846 2.00000
3 -30.5612 2.00000
4 -30.4499 2.00000
5 -30.3960 2.00000
6 -29.5444 2.00000
7 -28.9337 2.00000
8 -28.3462 2.00000
9 -26.4943 2.00000
10 -20.7148 2.00000
11 -15.0507 2.00000
12 -13.9882 2.00000
13 -13.6729 2.00000
14 -13.3123 2.00000
15 -12.9087 2.00000
16 -12.6981 2.00000
17 -12.4849 2.00000
18 -11.9454 2.00000
19 -11.8899 2.00000
20 -11.4960 2.00000
21 -11.4043 2.00000
22 -11.3807 2.00000
23 -11.3393 2.00000
24 -10.8549 2.00000
25 -10.7833 2.00000
26 -10.6956 2.00000
27 -10.4556 2.00000
28 -10.3573 2.00000
29 -10.2050 2.00000
30 -10.1474 2.00000
31 -9.7266 2.00000
32 -9.6348 2.00000
33 -8.9834 2.00000
34 -8.3970 2.00000
35 -8.1551 2.00000
36 -7.6965 2.00000
37 -7.4436 2.00008
38 -7.0464 2.06914
39 -6.5860 -0.06899
40 -2.9440 -0.00000
41 -1.5319 -0.00000
42 -0.7569 0.00000
43 0.5354 0.00000
44 0.9978 0.00000
45 1.3061 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.6601 2.00000
2 -31.1847 2.00000
3 -30.5611 2.00000
4 -30.4496 2.00000
5 -30.3960 2.00000
6 -29.5443 2.00000
7 -28.9337 2.00000
8 -28.3462 2.00000
9 -26.4941 2.00000
10 -20.7147 2.00000
11 -15.0507 2.00000
12 -13.9899 2.00000
13 -13.6728 2.00000
14 -13.3095 2.00000
15 -12.9107 2.00000
16 -12.6993 2.00000
17 -12.4810 2.00000
18 -11.9422 2.00000
19 -11.8855 2.00000
20 -11.5130 2.00000
21 -11.4041 2.00000
22 -11.3775 2.00000
23 -11.3337 2.00000
24 -10.8555 2.00000
25 -10.7840 2.00000
26 -10.6961 2.00000
27 -10.4527 2.00000
28 -10.3575 2.00000
29 -10.2080 2.00000
30 -10.1467 2.00000
31 -9.7265 2.00000
32 -9.6339 2.00000
33 -8.9830 2.00000
34 -8.3965 2.00000
35 -8.1551 2.00000
36 -7.6966 2.00000
37 -7.4446 2.00008
38 -7.0461 2.06906
39 -6.5864 -0.06886
40 -2.9278 -0.00000
41 -1.5357 -0.00000
42 -0.8017 0.00000
43 0.8697 0.00000
44 1.0163 0.00000
45 1.1363 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.6601 2.00000
2 -31.1847 2.00000
3 -30.5613 2.00000
4 -30.4494 2.00000
5 -30.3959 2.00000
6 -29.5443 2.00000
7 -28.9340 2.00000
8 -28.3459 2.00000
9 -26.4942 2.00000
10 -20.7148 2.00000
11 -15.0506 2.00000
12 -13.9899 2.00000
13 -13.6729 2.00000
14 -13.3096 2.00000
15 -12.9107 2.00000
16 -12.6992 2.00000
17 -12.4808 2.00000
18 -11.9424 2.00000
19 -11.8855 2.00000
20 -11.5126 2.00000
21 -11.4042 2.00000
22 -11.3777 2.00000
23 -11.3341 2.00000
24 -10.8557 2.00000
25 -10.7839 2.00000
26 -10.6959 2.00000
27 -10.4531 2.00000
28 -10.3575 2.00000
29 -10.2080 2.00000
30 -10.1466 2.00000
31 -9.7267 2.00000
32 -9.6339 2.00000
33 -8.9828 2.00000
34 -8.3964 2.00000
35 -8.1550 2.00000
36 -7.6965 2.00000
37 -7.4450 2.00008
38 -7.0456 2.06894
39 -6.5858 -0.06902
40 -2.9294 -0.00000
41 -1.5263 -0.00000
42 -0.7974 0.00000
43 0.7073 0.00000
44 0.9729 0.00000
45 1.0915 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.6601 2.00000
2 -31.1848 2.00000
3 -30.5609 2.00000
4 -30.4497 2.00000
5 -30.3958 2.00000
6 -29.5445 2.00000
7 -28.9336 2.00000
8 -28.3462 2.00000
9 -26.4941 2.00000
10 -20.7148 2.00000
11 -15.0505 2.00000
12 -13.9883 2.00000
13 -13.6728 2.00000
14 -13.3121 2.00000
15 -12.9086 2.00000
16 -12.6980 2.00000
17 -12.4849 2.00000
18 -11.9452 2.00000
19 -11.8899 2.00000
20 -11.4961 2.00000
21 -11.4041 2.00000
22 -11.3802 2.00000
23 -11.3394 2.00000
24 -10.8548 2.00000
25 -10.7832 2.00000
26 -10.6955 2.00000
27 -10.4556 2.00000
28 -10.3574 2.00000
29 -10.2053 2.00000
30 -10.1474 2.00000
31 -9.7263 2.00000
32 -9.6349 2.00000
33 -8.9832 2.00000
34 -8.3973 2.00000
35 -8.1551 2.00000
36 -7.6964 2.00000
37 -7.4437 2.00008
38 -7.0463 2.06913
39 -6.5858 -0.06903
40 -2.9410 -0.00000
41 -1.5400 -0.00000
42 -0.7325 0.00000
43 0.6408 0.00000
44 0.9346 0.00000
45 1.2226 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.6591 2.00000
2 -31.1839 2.00000
3 -30.5599 2.00000
4 -30.4485 2.00000
5 -30.3949 2.00000
6 -29.5433 2.00000
7 -28.9327 2.00000
8 -28.3450 2.00000
9 -26.4930 2.00000
10 -20.7144 2.00000
11 -15.0501 2.00000
12 -13.9894 2.00000
13 -13.6721 2.00000
14 -13.3088 2.00000
15 -12.9099 2.00000
16 -12.6986 2.00000
17 -12.4797 2.00000
18 -11.9417 2.00000
19 -11.8847 2.00000
20 -11.5117 2.00000
21 -11.4032 2.00000
22 -11.3769 2.00000
23 -11.3329 2.00000
24 -10.8546 2.00000
25 -10.7829 2.00000
26 -10.6949 2.00000
27 -10.4515 2.00000
28 -10.3562 2.00000
29 -10.2070 2.00000
30 -10.1461 2.00000
31 -9.7256 2.00000
32 -9.6327 2.00000
33 -8.9818 2.00000
34 -8.3954 2.00000
35 -8.1535 2.00000
36 -7.6952 2.00000
37 -7.4435 2.00008
38 -7.0444 2.06861
39 -6.5849 -0.06927
40 -2.9256 -0.00000
41 -1.5322 -0.00000
42 -0.7718 0.00000
43 0.7865 0.00000
44 1.1215 0.00000
45 1.1595 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
19.952 27.846 0.002 0.003 -0.000 0.005 0.006 -0.001
27.846 38.869 0.003 0.004 -0.001 0.006 0.008 -0.001
0.002 0.003 4.392 -0.001 0.002 8.197 -0.002 0.003
0.003 0.004 -0.001 4.395 0.000 -0.002 8.202 0.001
-0.000 -0.001 0.002 0.000 4.396 0.003 0.001 8.203
0.005 0.006 8.197 -0.002 0.003 15.307 -0.004 0.006
0.006 0.008 -0.002 8.202 0.001 -0.004 15.316 0.001
-0.001 -0.001 0.003 0.001 8.203 0.006 0.001 15.318
total augmentation occupancy for first ion, spin component: 1
12.681 -6.900 1.274 0.449 -0.989 -0.515 -0.174 0.401
-6.900 4.010 -0.862 -0.299 0.653 0.325 0.109 -0.250
1.274 -0.862 4.916 -0.383 0.976 -1.568 0.161 -0.415
0.449 -0.299 -0.383 6.384 0.060 0.162 -2.192 -0.030
-0.989 0.653 0.976 0.060 6.070 -0.416 -0.029 -2.059
-0.515 0.325 -1.568 0.162 -0.416 0.532 -0.065 0.170
-0.174 0.109 0.161 -2.192 -0.029 -0.065 0.788 0.012
0.401 -0.250 -0.415 -0.030 -2.059 0.170 0.012 0.735
------------------------ 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 -21.00117 2959.51421 -1244.40055 33.72839 -93.95328 -391.73061
Hartree 1838.70561 4700.01914 781.47525 -8.02965 -32.86334 -272.11192
E(xc) -406.10074 -406.58568 -407.00130 0.24046 -0.08422 -0.39803
Local -2888.88852 -8763.62995 -627.58832 -14.80116 123.24159 650.01917
n-local -305.79972 -307.61654 -302.58969 -1.16298 -0.14722 -1.35182
augment 148.59384 152.77403 150.36890 -0.48814 0.85421 1.90597
Kinetic 1597.01093 1637.19358 1614.35581 -8.80265 0.59166 17.07878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4011314 -8.2525705 -15.3012540 0.6842669 -2.3606063 3.4115525
in kB -27.8796983 -13.2220813 -24.5153224 1.0963169 -3.7821099 5.4659120
external PRESSURE = -21.8723673 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
-----------------------------------------------------------------------------------------------
0.258E+02 -.256E+02 0.176E+00 -.265E+02 0.256E+02 -.547E+00 0.957E+00 -.361E-01 -.281E+00 -.228E-02 0.353E-02 -.164E-03
-.299E+02 -.151E+01 -.353E+02 0.194E+02 -.842E+01 0.356E+02 0.117E+02 0.104E+02 -.457E+01 0.378E-02 -.276E-02 -.418E-03
0.781E+02 0.128E+02 -.934E+02 -.926E+02 -.358E+02 0.111E+03 0.151E+02 0.233E+02 -.178E+02 0.120E-02 -.401E-02 0.196E-02
0.453E+02 -.194E+03 0.330E+03 -.435E+02 0.221E+03 -.373E+03 -.186E+01 -.269E+02 0.437E+02 -.603E-03 0.428E-02 -.195E-02
-.132E+03 -.185E+03 -.312E+03 0.155E+03 0.211E+03 0.349E+03 -.233E+02 -.261E+02 -.375E+02 -.171E-04 0.532E-02 0.187E-02
0.382E+03 -.340E+02 -.106E+03 -.432E+03 0.212E+02 0.120E+03 0.489E+02 0.127E+02 -.144E+02 -.338E-02 0.132E-02 0.764E-03
0.321E+03 -.476E+02 -.226E+03 -.356E+03 0.671E+02 0.246E+03 0.369E+02 -.190E+02 -.210E+02 -.664E-03 -.379E-02 0.403E-03
0.261E+02 0.263E+03 -.280E+03 -.265E+02 -.306E+03 0.311E+03 0.810E+00 0.417E+02 -.304E+02 0.500E-02 0.101E-02 -.206E-02
-.462E+03 -.165E+03 0.969E+02 0.509E+03 0.177E+03 -.113E+03 -.467E+02 -.110E+02 0.166E+02 0.125E-01 0.216E-03 -.399E-02
0.232E+03 0.172E+03 0.340E+03 -.248E+03 -.183E+03 -.379E+03 0.157E+02 0.108E+02 0.407E+02 0.329E-02 -.130E-02 0.667E-03
-.140E+03 0.116E+02 0.363E+03 0.153E+03 -.775E+01 -.373E+03 -.142E+02 -.294E+01 0.111E+02 0.851E-02 -.170E-01 -.908E-04
-.373E+03 0.179E+03 -.673E+02 0.388E+03 -.182E+03 0.656E+02 -.176E+02 0.244E+01 0.252E+01 0.940E-03 -.177E-02 -.815E-03
-----------------------------------------------------------------------------------------------
-.265E+02 -.153E+02 0.113E+02 -.227E-12 0.000E+00 -.995E-13 0.264E+02 0.153E+02 -.113E+02 0.283E-01 -.150E-01 -.383E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.11698 7.71358 5.33118 0.241765 -0.015045 -0.651377
3.27800 3.52358 5.38195 1.136179 0.464494 -4.318782
4.04671 6.10710 5.19390 0.528597 0.300767 0.169184
3.17187 8.53716 3.98169 -0.043716 -0.094558 0.167384
3.84830 8.50040 6.49590 -0.024840 -0.230756 -0.148156
1.65693 7.33950 5.75476 -0.341475 -0.073358 0.050151
2.05975 4.32744 6.11144 1.424411 0.501854 -0.601663
3.26882 2.28713 6.30154 0.459165 -1.529299 1.211787
5.27697 6.55684 4.77389 0.133747 0.307574 0.527814
2.64354 3.08282 3.91874 0.078884 -0.128977 1.737132
4.42912 4.54012 4.03041 -1.641324 0.843027 1.093654
5.44706 3.21187 5.19731 -1.951394 -0.345724 0.762871
-----------------------------------------------------------------------------------
total drift: 0.013654 -0.018416 -0.000144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.9865486484 eV
energy without entropy= -58.0360646792 energy(sigma->0) = -58.00305399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.936 0.487 2.057
2 0.592 0.798 0.411 1.801
3 1.080 1.793 0.027 2.899
4 1.477 3.741 0.006 5.224
5 1.478 3.737 0.006 5.221
6 1.477 3.748 0.007 5.231
7 1.478 3.725 0.005 5.209
8 1.477 3.764 0.007 5.247
9 1.497 3.632 0.014 5.143
10 1.476 3.727 0.005 5.209
11 1.506 3.590 0.003 5.098
12 1.491 3.603 0.001 5.096
--------------------------------------------------
tot 15.66 36.79 0.98 53.44
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 196.053
User time (sec): 195.033
System time (sec): 1.020
Elapsed time (sec): 196.184
Maximum memory used (kb): 915220.
Average memory used (kb): N/A
Minor page faults: 186157
Major page faults: 0
Voluntary context switches: 3307