./iterations/neb0_image03_iter59_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 02:17:26
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 1.57 5 1.58 4 1.58 3 1.77
2 0.312 0.413 0.524- 8 1.58 10 1.60 7 1.61 3 1.81 11 2.00
3 0.372 0.584 0.524- 9 1.41 1 1.77 2 1.81
4 0.318 0.820 0.401- 1 1.58
5 0.385 0.821 0.652- 1 1.58
6 0.150 0.740 0.581- 1 1.57
7 0.179 0.461 0.603- 2 1.61
8 0.375 0.310 0.625- 2 1.58
9 0.507 0.614 0.499- 3 1.41
10 0.242 0.353 0.394- 2 1.60
11 0.476 0.384 0.415- 12 1.62 2 2.00
12 0.607 0.327 0.491- 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)
0.301704010 0.745504870 0.539935400
0.311544040 0.413457130 0.524261500
0.371989680 0.583861170 0.523530770
0.318300960 0.820415310 0.401335710
0.384787430 0.820923840 0.651680400
0.149710170 0.739593920 0.580524470
0.179379160 0.461270820 0.602575460
0.374829520 0.309753690 0.624683940
0.507397820 0.613795940 0.498970950
0.241664310 0.352824580 0.393676930
0.475805270 0.384137590 0.414749010
0.607291360 0.327212930 0.491346220
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)
0.30170401 0.74550487 0.53993540
0.31154404 0.41345713 0.52426150
0.37198968 0.58386117 0.52353077
0.31830096 0.82041531 0.40133571
0.38478743 0.82092384 0.65168040
0.14971017 0.73959392 0.58052447
0.17937916 0.46127082 0.60257546
0.37482952 0.30975369 0.62468394
0.50739782 0.61379594 0.49897095
0.24166431 0.35282458 0.39367693
0.47580527 0.38413759 0.41474901
0.60729136 0.32721293 0.49134622
position of ions in cartesian coordinates (Angst):
3.01704010 7.45504870 5.39935400
3.11544040 4.13457130 5.24261500
3.71989680 5.83861170 5.23530770
3.18300960 8.20415310 4.01335710
3.84787430 8.20923840 6.51680400
1.49710170 7.39593920 5.80524470
1.79379160 4.61270820 6.02575460
3.74829520 3.09753690 6.24683940
5.07397820 6.13795940 4.98970950
2.41664310 3.52824580 3.93676930
4.75805270 3.84137590 4.14749010
6.07291360 3.27212930 4.91346220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2272
Maximum index for augmentation-charges 4058 (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) : 0.7944286E+03 (-0.2591303E+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 = 1905.74674694
-Hartree energ DENC = -7408.40977222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50550984
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00005571
eigenvalues EBANDS = -451.22783600
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.42857293 eV
energy without entropy = 794.42851721 energy(sigma->0) = 794.42855436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6923496E+03 (-0.6730316E+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 = 1905.74674694
-Hartree energ DENC = -7408.40977222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50550984
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00157263
eigenvalues EBANDS = -1143.57894585
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.07897999 eV
energy without entropy = 102.07740736 energy(sigma->0) = 102.07845578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1615813E+03 (-0.1611347E+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 = 1905.74674694
-Hartree energ DENC = -7408.40977222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50550984
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01049597
eigenvalues EBANDS = -1305.16916474
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50231555 eV
energy without entropy = -59.51281153 energy(sigma->0) = -59.50581421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4514334E+01 (-0.4477149E+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 = 1905.74674694
-Hartree energ DENC = -7408.40977222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50550984
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162072
eigenvalues EBANDS = -1309.68462340
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.01664946 eV
energy without entropy = -64.02827018 energy(sigma->0) = -64.02052303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.9911276E-01 (-0.9894989E-01)
number of electron 76.0000243 magnetization
augmentation part 11.8380108 magnetization
Broyden mixing:
rms(total) = 0.20371E+01 rms(broyden)= 0.20283E+01
rms(prec ) = 0.23407E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7408.40977222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50550984
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1309.78371184
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.11576222 eV
energy without entropy = -64.12735863 energy(sigma->0) = -64.11962769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2364975E+01 (-0.4839274E+01)
number of electron 76.0000194 magnetization
augmentation part 11.5121283 magnetization
Broyden mixing:
rms(total) = 0.17759E+01 rms(broyden)= 0.17682E+01
rms(prec ) = 0.24521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7491.91363968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14654529
PAW double counting = 6467.57552223 -6481.58212178
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -1227.46794107
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.75078715 eV
energy without entropy = -61.76238429 energy(sigma->0) = -61.75465286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.1146522E+01 (-0.6383302E+01)
number of electron 76.0000216 magnetization
augmentation part 11.0700434 magnetization
Broyden mixing:
rms(total) = 0.11222E+01 rms(broyden)= 0.11110E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
1.3849 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7507.92585387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25449833
PAW double counting = 6963.34322927 -6977.50926720
entropy T*S EENTRO = 0.02362536
eigenvalues EBANDS = -1211.26974799
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.60426537 eV
energy without entropy = -60.62789072 energy(sigma->0) = -60.61214048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7378955E+00 (-0.1066139E+00)
number of electron 76.0000220 magnetization
augmentation part 11.0726832 magnetization
Broyden mixing:
rms(total) = 0.69730E+00 rms(broyden)= 0.69660E+00
rms(prec ) = 0.88584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
0.3710 0.8923 1.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7513.74107745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71455017
PAW double counting = 8083.75708034 -8096.88176389
entropy T*S EENTRO = 0.03131703
eigenvalues EBANDS = -1206.22572682
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.86636989 eV
energy without entropy = -59.89768693 energy(sigma->0) = -59.87680890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5940867E+00 (-0.1117120E+00)
number of electron 76.0000215 magnetization
augmentation part 11.0860019 magnetization
Broyden mixing:
rms(total) = 0.46631E+00 rms(broyden)= 0.46609E+00
rms(prec ) = 0.64006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
1.9909 0.9774 0.3498 0.6384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7516.05146884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97626397
PAW double counting = 8704.54184427 -8716.99378084
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -1204.23599025
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.27228322 eV
energy without entropy = -59.28388096 energy(sigma->0) = -59.27614914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) : 0.2189024E+00 (-0.1257144E+00)
number of electron 76.0000212 magnetization
augmentation part 11.1649105 magnetization
Broyden mixing:
rms(total) = 0.18281E+00 rms(broyden)= 0.17583E+00
rms(prec ) = 0.23342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
2.0208 1.3157 0.3434 0.7616 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7516.95741635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00902133
PAW double counting = 8871.50247605 -8883.74641889
entropy T*S EENTRO = 0.00005314
eigenvalues EBANDS = -1203.34034679
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05338079 eV
energy without entropy = -59.05343393 energy(sigma->0) = -59.05339850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.5687721E-01 (-0.3605325E-01)
number of electron 76.0000217 magnetization
augmentation part 11.1140371 magnetization
Broyden mixing:
rms(total) = 0.22340E+00 rms(broyden)= 0.22173E+00
rms(prec ) = 0.32196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
2.4391 1.6701 1.1089 0.3402 0.6077 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7517.07393924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99052579
PAW double counting = 8882.87215806 -8895.02789259
entropy T*S EENTRO = 0.04346515
eigenvalues EBANDS = -1203.39382590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11025800 eV
energy without entropy = -59.15372315 energy(sigma->0) = -59.12474638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1051
total energy-change (2. order) :-0.2044716E+00 (-0.3269448E+00)
number of electron 76.0000197 magnetization
augmentation part 11.3398425 magnetization
Broyden mixing:
rms(total) = 0.10977E+01 rms(broyden)= 0.10897E+01
rms(prec ) = 0.15730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
2.1387 1.9698 1.0555 0.8438 0.5643 0.3497 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7517.79224595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02802874
PAW double counting = 8890.63012753 -8902.73275000
entropy T*S EENTRO = 0.00522063
eigenvalues EBANDS = -1202.93236130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31472962 eV
energy without entropy = -59.31995026 energy(sigma->0) = -59.31646984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) : 0.3463182E+00 (-0.4399052E+00)
number of electron 76.0000217 magnetization
augmentation part 11.1082834 magnetization
Broyden mixing:
rms(total) = 0.27297E+00 rms(broyden)= 0.24825E+00
rms(prec ) = 0.36008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.4348 2.0388 1.0686 1.0686 0.8268 0.5840 0.3479 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7518.82628601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17369709
PAW double counting = 8886.10280036 -8898.22180841
entropy T*S EENTRO = 0.04645596
eigenvalues EBANDS = -1201.72252119
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96841146 eV
energy without entropy = -59.01486743 energy(sigma->0) = -58.98389679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 769
total energy-change (2. order) :-0.1281009E+00 (-0.9076871E-02)
number of electron 76.0000215 magnetization
augmentation part 11.1379977 magnetization
Broyden mixing:
rms(total) = 0.72966E-01 rms(broyden)= 0.72834E-01
rms(prec ) = 0.10399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
2.4115 2.0217 0.9835 0.9835 0.9228 0.5658 0.3498 0.3747 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.20641462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10177618
PAW double counting = 8884.30556252 -8896.40862813
entropy T*S EENTRO = 0.02016403
eigenvalues EBANDS = -1201.38822310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09651239 eV
energy without entropy = -59.11667642 energy(sigma->0) = -59.10323373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2591571E-02 (-0.1170992E-02)
number of electron 76.0000214 magnetization
augmentation part 11.1498387 magnetization
Broyden mixing:
rms(total) = 0.11622E-01 rms(broyden)= 0.94356E-02
rms(prec ) = 0.14042E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.5378 2.0052 0.8945 0.8945 1.1682 0.9403 0.7694 0.5889 0.3482 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.26214942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10326154
PAW double counting = 8883.94609619 -8896.04531165
entropy T*S EENTRO = 0.00994482
eigenvalues EBANDS = -1201.32501303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09392082 eV
energy without entropy = -59.10386564 energy(sigma->0) = -59.09723576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.3826921E-02 (-0.4077086E-03)
number of electron 76.0000213 magnetization
augmentation part 11.1577422 magnetization
Broyden mixing:
rms(total) = 0.50363E-01 rms(broyden)= 0.49991E-01
rms(prec ) = 0.72794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.5147 2.5147 1.5291 1.1070 1.1070 0.9539 0.7559 0.7559 0.3482 0.5926
0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.40439233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10411917
PAW double counting = 8883.57698268 -8895.66466098
entropy T*S EENTRO = 0.00370228
eigenvalues EBANDS = -1201.19274929
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09774774 eV
energy without entropy = -59.10145002 energy(sigma->0) = -59.09898183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.3090143E-03 (-0.2020538E-03)
number of electron 76.0000213 magnetization
augmentation part 11.1523747 magnetization
Broyden mixing:
rms(total) = 0.20444E-01 rms(broyden)= 0.20352E-01
rms(prec ) = 0.29802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.4063 2.4063 1.7949 1.2567 1.0448 1.0448 0.8859 0.8859 0.6519 0.6062
0.3482 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.58041984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10617558
PAW double counting = 8880.23036738 -8892.31077620
entropy T*S EENTRO = 0.00674827
eigenvalues EBANDS = -1201.02878464
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09743873 eV
energy without entropy = -59.10418699 energy(sigma->0) = -59.09968815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1644910E-02 (-0.1609822E-03)
number of electron 76.0000213 magnetization
augmentation part 11.1571668 magnetization
Broyden mixing:
rms(total) = 0.49167E-01 rms(broyden)= 0.49098E-01
rms(prec ) = 0.71188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.5347 2.5347 1.7381 1.4042 1.0901 1.0901 0.3482 0.8525 0.8525 0.7837
0.7837 0.6005 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.62381265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10484405
PAW double counting = 8880.60291450 -8892.68221835
entropy T*S EENTRO = 0.00342033
eigenvalues EBANDS = -1200.98348224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09908364 eV
energy without entropy = -59.10250397 energy(sigma->0) = -59.10022375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 967
total energy-change (2. order) : 0.1096011E-02 (-0.3986762E-03)
number of electron 76.0000213 magnetization
augmentation part 11.1493261 magnetization
Broyden mixing:
rms(total) = 0.53624E-02 rms(broyden)= 0.31557E-02
rms(prec ) = 0.47309E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.7012 2.7012 1.8432 1.3347 1.3347 1.1180 1.1180 0.9474 0.9474 0.8003
0.3482 0.6171 0.6171 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.68705808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10611508
PAW double counting = 8880.42155913 -8892.50210632
entropy T*S EENTRO = 0.00922459
eigenvalues EBANDS = -1200.92497275
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09798762 eV
energy without entropy = -59.10721221 energy(sigma->0) = -59.10106249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1585864E-02 (-0.6880617E-05)
number of electron 76.0000213 magnetization
augmentation part 11.1491861 magnetization
Broyden mixing:
rms(total) = 0.21688E-02 rms(broyden)= 0.19559E-02
rms(prec ) = 0.30771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
3.5091 2.5250 1.7521 1.7521 1.4056 1.4056 1.0742 1.0742 0.3482 0.8377
0.8377 0.7888 0.6482 0.6096 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.75110038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10630776
PAW double counting = 8880.45569498 -8892.53809767
entropy T*S EENTRO = 0.00939115
eigenvalues EBANDS = -1200.86102006
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09957349 eV
energy without entropy = -59.10896464 energy(sigma->0) = -59.10270387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.2828303E-03 (-0.1415904E-04)
number of electron 76.0000214 magnetization
augmentation part 11.1478118 magnetization
Broyden mixing:
rms(total) = 0.65400E-02 rms(broyden)= 0.64545E-02
rms(prec ) = 0.92937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
4.7663 2.2934 2.2934 1.9419 1.7211 1.1805 1.1805 0.9596 0.9596 1.0579
0.3482 0.8607 0.7982 0.6139 0.6389 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.78399292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10613455
PAW double counting = 8880.47248989 -8892.55579482
entropy T*S EENTRO = 0.01047979
eigenvalues EBANDS = -1200.82842354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09985632 eV
energy without entropy = -59.11033611 energy(sigma->0) = -59.10334958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.9527532E-04 (-0.1741238E-04)
number of electron 76.0000213 magnetization
augmentation part 11.1493832 magnetization
Broyden mixing:
rms(total) = 0.31172E-02 rms(broyden)= 0.30197E-02
rms(prec ) = 0.44069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
5.7436 2.5230 2.5230 1.9973 1.9973 1.0975 1.0975 1.2273 1.2273 0.3482
0.1982 0.9229 0.9229 0.8098 0.8098 0.6162 0.6330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.79636250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10590882
PAW double counting = 8880.76103791 -8892.84493642
entropy T*S EENTRO = 0.00928282
eigenvalues EBANDS = -1200.81413294
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09995159 eV
energy without entropy = -59.10923441 energy(sigma->0) = -59.10304587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.5679367E-04 (-0.8954548E-06)
number of electron 76.0000213 magnetization
augmentation part 11.1491575 magnetization
Broyden mixing:
rms(total) = 0.16286E-02 rms(broyden)= 0.16285E-02
rms(prec ) = 0.23641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
6.6725 2.4792 2.4573 2.4573 1.5973 1.5973 1.1066 1.1066 0.1982 0.3482
1.1077 1.1077 0.9631 0.9631 0.8353 0.8353 0.6169 0.6314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.79666860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10562390
PAW double counting = 8880.86181363 -8892.94561765
entropy T*S EENTRO = 0.00944555
eigenvalues EBANDS = -1200.81385595
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10000839 eV
energy without entropy = -59.10945394 energy(sigma->0) = -59.10315690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.2488639E-04 (-0.5676650E-06)
number of electron 76.0000213 magnetization
augmentation part 11.1489241 magnetization
Broyden mixing:
rms(total) = 0.26619E-03 rms(broyden)= 0.22094E-03
rms(prec ) = 0.33000E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
7.0892 2.8761 2.5602 2.1388 2.1388 1.9192 1.1091 1.1091 0.1982 0.3482
1.1604 1.1604 1.0134 1.0134 0.8582 0.8582 0.6169 0.6313 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.79660987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10548791
PAW double counting = 8880.80208965 -8892.88585991
entropy T*S EENTRO = 0.00962072
eigenvalues EBANDS = -1200.81401250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10003327 eV
energy without entropy = -59.10965399 energy(sigma->0) = -59.10324018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1497718E-04 (-0.9320656E-07)
number of electron 76.0000213 magnetization
augmentation part 11.1488727 magnetization
Broyden mixing:
rms(total) = 0.12654E-03 rms(broyden)= 0.11082E-03
rms(prec ) = 0.16423E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5982
7.4767 3.5655 2.4282 2.2133 2.2133 1.5112 1.5112 1.0978 1.0978 1.2625
1.2625 0.1982 0.3482 0.9857 0.9857 0.8774 0.8774 0.6167 0.6319 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.79632283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10547793
PAW double counting = 8880.78888616 -8892.87261755
entropy T*S EENTRO = 0.00966508
eigenvalues EBANDS = -1200.81438777
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10004825 eV
energy without entropy = -59.10971333 energy(sigma->0) = -59.10326995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.6711681E-05 (-0.4596193E-07)
number of electron 76.0000213 magnetization
augmentation part 11.1488727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1905.74674694
-Hartree energ DENC = -7519.79684676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10549985
PAW double counting = 8880.80211523 -8892.88581073
entropy T*S EENTRO = 0.00964780
eigenvalues EBANDS = -1200.81391109
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10005496 eV
energy without entropy = -59.10970276 energy(sigma->0) = -59.10327090
--------------------------------------------------------------------------------------------------------
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 -96.2277 2 -95.8690 3 -76.3259 4 -86.0780 5 -86.0670
6 -86.1668 7 -85.1353 8 -85.5078 9 -87.2188 10 -85.5460
11 -87.1296 12 -85.9393
E-fermi : -7.0892 XC(G=0): -2.1776 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8188 2.00000
2 -31.0635 2.00000
3 -30.7553 2.00000
4 -30.1150 2.00000
5 -30.0582 2.00000
6 -30.0374 2.00000
7 -29.5552 2.00000
8 -29.1132 2.00000
9 -27.5236 2.00000
10 -21.1596 2.00000
11 -15.2046 2.00000
12 -14.5425 2.00000
13 -13.6905 2.00000
14 -13.2184 2.00000
15 -12.9894 2.00000
16 -12.5232 2.00000
17 -12.3483 2.00000
18 -12.2100 2.00000
19 -11.9942 2.00000
20 -11.7707 2.00000
21 -11.2370 2.00000
22 -11.0920 2.00000
23 -10.9814 2.00000
24 -10.9772 2.00000
25 -10.7742 2.00000
26 -10.5798 2.00000
27 -10.4402 2.00000
28 -10.3439 2.00000
29 -10.2754 2.00000
30 -9.9470 2.00000
31 -9.9251 2.00000
32 -9.8820 2.00000
33 -9.3870 2.00000
34 -9.1711 2.00000
35 -9.0999 2.00000
36 -8.7379 2.00000
37 -8.5934 2.00000
38 -7.2401 1.95489
39 -6.9356 0.03718
40 -2.2102 -0.00000
41 -0.7700 0.00000
42 0.7349 0.00000
43 0.9499 0.00000
44 1.2365 0.00000
45 1.3951 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8199 2.00000
2 -31.0649 2.00000
3 -30.7567 2.00000
4 -30.1163 2.00000
5 -30.0596 2.00000
6 -30.0388 2.00000
7 -29.5564 2.00000
8 -29.1145 2.00000
9 -27.5253 2.00000
10 -21.1600 2.00000
11 -15.2053 2.00000
12 -14.5434 2.00000
13 -13.6917 2.00000
14 -13.2191 2.00000
15 -12.9904 2.00000
16 -12.5241 2.00000
17 -12.3494 2.00000
18 -12.2111 2.00000
19 -11.9954 2.00000
20 -11.7718 2.00000
21 -11.2378 2.00000
22 -11.0935 2.00000
23 -10.9827 2.00000
24 -10.9783 2.00000
25 -10.7754 2.00000
26 -10.5811 2.00000
27 -10.4415 2.00000
28 -10.3453 2.00000
29 -10.2768 2.00000
30 -9.9482 2.00000
31 -9.9270 2.00000
32 -9.8833 2.00000
33 -9.3885 2.00000
34 -9.1721 2.00000
35 -9.1018 2.00000
36 -8.7399 2.00000
37 -8.5956 2.00000
38 -7.2419 1.96035
39 -6.9379 0.04385
40 -2.2197 -0.00000
41 -0.7218 0.00000
42 0.7237 0.00000
43 0.8525 0.00000
44 1.2597 0.00000
45 1.3367 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.8200 2.00000
2 -31.0650 2.00000
3 -30.7563 2.00000
4 -30.1163 2.00000
5 -30.0596 2.00000
6 -30.0389 2.00000
7 -29.5566 2.00000
8 -29.1143 2.00000
9 -27.5254 2.00000
10 -21.1599 2.00000
11 -15.2056 2.00000
12 -14.5432 2.00000
13 -13.6914 2.00000
14 -13.2192 2.00000
15 -12.9904 2.00000
16 -12.5235 2.00000
17 -12.3497 2.00000
18 -12.2110 2.00000
19 -11.9962 2.00000
20 -11.7716 2.00000
21 -11.2355 2.00000
22 -11.0936 2.00000
23 -10.9834 2.00000
24 -10.9781 2.00000
25 -10.7764 2.00000
26 -10.5799 2.00000
27 -10.4433 2.00000
28 -10.3458 2.00000
29 -10.2761 2.00000
30 -9.9487 2.00000
31 -9.9270 2.00000
32 -9.8836 2.00000
33 -9.3889 2.00000
34 -9.1722 2.00000
35 -9.1019 2.00000
36 -8.7399 2.00000
37 -8.5958 2.00000
38 -7.2415 1.95921
39 -6.9382 0.04475
40 -2.2127 -0.00000
41 -0.5968 0.00000
42 0.1321 0.00000
43 1.1168 0.00000
44 1.3448 0.00000
45 1.5818 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.8200 2.00000
2 -31.0650 2.00000
3 -30.7565 2.00000
4 -30.1162 2.00000
5 -30.0595 2.00000
6 -30.0390 2.00000
7 -29.5563 2.00000
8 -29.1145 2.00000
9 -27.5252 2.00000
10 -21.1599 2.00000
11 -15.2052 2.00000
12 -14.5434 2.00000
13 -13.6915 2.00000
14 -13.2194 2.00000
15 -12.9904 2.00000
16 -12.5243 2.00000
17 -12.3496 2.00000
18 -12.2109 2.00000
19 -11.9954 2.00000
20 -11.7721 2.00000
21 -11.2383 2.00000
22 -11.0934 2.00000
23 -10.9825 2.00000
24 -10.9782 2.00000
25 -10.7757 2.00000
26 -10.5811 2.00000
27 -10.4416 2.00000
28 -10.3455 2.00000
29 -10.2770 2.00000
30 -9.9486 2.00000
31 -9.9269 2.00000
32 -9.8831 2.00000
33 -9.3884 2.00000
34 -9.1724 2.00000
35 -9.1016 2.00000
36 -8.7400 2.00000
37 -8.5952 2.00000
38 -7.2416 1.95934
39 -6.9378 0.04365
40 -2.2132 -0.00000
41 -0.7167 0.00000
42 0.6512 0.00000
43 0.8006 0.00000
44 1.1857 0.00000
45 1.5220 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.8199 2.00000
2 -31.0647 2.00000
3 -30.7564 2.00000
4 -30.1162 2.00000
5 -30.0595 2.00000
6 -30.0388 2.00000
7 -29.5563 2.00000
8 -29.1146 2.00000
9 -27.5254 2.00000
10 -21.1599 2.00000
11 -15.2056 2.00000
12 -14.5430 2.00000
13 -13.6915 2.00000
14 -13.2192 2.00000
15 -12.9904 2.00000
16 -12.5236 2.00000
17 -12.3497 2.00000
18 -12.2112 2.00000
19 -11.9964 2.00000
20 -11.7714 2.00000
21 -11.2353 2.00000
22 -11.0933 2.00000
23 -10.9833 2.00000
24 -10.9781 2.00000
25 -10.7767 2.00000
26 -10.5797 2.00000
27 -10.4432 2.00000
28 -10.3457 2.00000
29 -10.2758 2.00000
30 -9.9489 2.00000
31 -9.9268 2.00000
32 -9.8833 2.00000
33 -9.3888 2.00000
34 -9.1723 2.00000
35 -9.1019 2.00000
36 -8.7399 2.00000
37 -8.5956 2.00000
38 -7.2411 1.95780
39 -6.9375 0.04267
40 -2.2185 -0.00000
41 -0.5576 0.00000
42 0.2251 0.00000
43 1.0716 0.00000
44 1.1635 0.00000
45 1.3941 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.8199 2.00000
2 -31.0650 2.00000
3 -30.7566 2.00000
4 -30.1163 2.00000
5 -30.0595 2.00000
6 -30.0386 2.00000
7 -29.5563 2.00000
8 -29.1144 2.00000
9 -27.5251 2.00000
10 -21.1599 2.00000
11 -15.2055 2.00000
12 -14.5431 2.00000
13 -13.6914 2.00000
14 -13.2192 2.00000
15 -12.9902 2.00000
16 -12.5239 2.00000
17 -12.3495 2.00000
18 -12.2111 2.00000
19 -11.9957 2.00000
20 -11.7715 2.00000
21 -11.2357 2.00000
22 -11.0935 2.00000
23 -10.9834 2.00000
24 -10.9782 2.00000
25 -10.7764 2.00000
26 -10.5799 2.00000
27 -10.4432 2.00000
28 -10.3459 2.00000
29 -10.2759 2.00000
30 -9.9487 2.00000
31 -9.9268 2.00000
32 -9.8835 2.00000
33 -9.3890 2.00000
34 -9.1722 2.00000
35 -9.1019 2.00000
36 -8.7395 2.00000
37 -8.5956 2.00000
38 -7.2411 1.95794
39 -6.9383 0.04503
40 -2.2127 -0.00000
41 -0.5508 0.00000
42 0.2204 0.00000
43 0.8703 0.00000
44 1.1517 0.00000
45 1.3647 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.8199 2.00000
2 -31.0649 2.00000
3 -30.7564 2.00000
4 -30.1161 2.00000
5 -30.0595 2.00000
6 -30.0389 2.00000
7 -29.5564 2.00000
8 -29.1145 2.00000
9 -27.5252 2.00000
10 -21.1598 2.00000
11 -15.2053 2.00000
12 -14.5434 2.00000
13 -13.6915 2.00000
14 -13.2193 2.00000
15 -12.9904 2.00000
16 -12.5243 2.00000
17 -12.3494 2.00000
18 -12.2110 2.00000
19 -11.9950 2.00000
20 -11.7722 2.00000
21 -11.2381 2.00000
22 -11.0931 2.00000
23 -10.9826 2.00000
24 -10.9785 2.00000
25 -10.7754 2.00000
26 -10.5808 2.00000
27 -10.4413 2.00000
28 -10.3455 2.00000
29 -10.2771 2.00000
30 -9.9488 2.00000
31 -9.9264 2.00000
32 -9.8832 2.00000
33 -9.3883 2.00000
34 -9.1723 2.00000
35 -9.1018 2.00000
36 -8.7398 2.00000
37 -8.5952 2.00000
38 -7.2412 1.95831
39 -6.9378 0.04357
40 -2.2190 -0.00000
41 -0.6749 0.00000
42 0.7942 0.00000
43 0.8251 0.00000
44 1.0284 0.00000
45 1.3579 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.8190 2.00000
2 -31.0638 2.00000
3 -30.7554 2.00000
4 -30.1152 2.00000
5 -30.0585 2.00000
6 -30.0377 2.00000
7 -29.5554 2.00000
8 -29.1133 2.00000
9 -27.5241 2.00000
10 -21.1596 2.00000
11 -15.2051 2.00000
12 -14.5426 2.00000
13 -13.6907 2.00000
14 -13.2184 2.00000
15 -12.9896 2.00000
16 -12.5232 2.00000
17 -12.3487 2.00000
18 -12.2104 2.00000
19 -11.9952 2.00000
20 -11.7706 2.00000
21 -11.2348 2.00000
22 -11.0926 2.00000
23 -10.9825 2.00000
24 -10.9772 2.00000
25 -10.7751 2.00000
26 -10.5788 2.00000
27 -10.4421 2.00000
28 -10.3446 2.00000
29 -10.2752 2.00000
30 -9.9474 2.00000
31 -9.9258 2.00000
32 -9.8823 2.00000
33 -9.3876 2.00000
34 -9.1709 2.00000
35 -9.1006 2.00000
36 -8.7384 2.00000
37 -8.5940 2.00000
38 -7.2394 1.95285
39 -6.9361 0.03862
40 -2.2163 -0.00000
41 -0.5166 0.00000
42 0.2996 0.00000
43 0.9915 0.00000
44 1.2753 0.00000
45 1.2973 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
19.907 27.783 0.001 -0.000 0.000 0.001 -0.000 0.000
27.783 38.780 0.001 -0.000 0.000 0.002 -0.000 0.000
0.001 0.001 4.385 -0.000 0.001 8.183 -0.000 0.002
-0.000 -0.000 -0.000 4.388 -0.000 -0.000 8.188 -0.000
0.000 0.000 0.001 -0.000 4.389 0.002 -0.000 8.190
0.001 0.002 8.183 -0.000 0.002 15.281 -0.001 0.003
-0.000 -0.000 -0.000 8.188 -0.000 -0.001 15.289 -0.001
0.000 0.000 0.002 -0.000 8.190 0.003 -0.001 15.294
total augmentation occupancy for first ion, spin component: 1
12.898 -6.957 1.139 0.144 -0.469 -0.512 -0.063 0.211
-6.957 3.964 -0.793 -0.098 0.323 0.342 0.042 -0.141
1.139 -0.793 5.152 -0.105 0.371 -1.633 0.050 -0.176
0.144 -0.098 -0.105 6.340 -0.004 0.049 -2.172 0.001
-0.469 0.323 0.371 -0.004 6.357 -0.177 0.001 -2.179
-0.512 0.342 -1.633 0.049 -0.177 0.541 -0.022 0.080
-0.063 0.042 0.050 -2.172 0.001 -0.022 0.780 0.000
0.211 -0.141 -0.176 0.001 -2.179 0.080 0.000 0.781
------------------------ 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 1007.64135 2211.38583 -1313.28546 -337.89636 124.27709 -273.62030
Hartree 2679.79702 4069.77140 770.22958 -271.51098 120.43302 -238.79214
E(xc) -407.07706 -408.02235 -408.23189 0.02097 0.03646 -0.29539
Local -4731.60993 -7402.81484 -561.91274 602.48630 -253.43452 523.08985
n-local -300.74046 -309.77996 -309.12391 -2.57531 -1.86038 4.56441
augment 143.95767 156.08878 152.20822 1.86535 1.84762 -3.10567
Kinetic 1577.57854 1651.44140 1639.12978 7.28004 8.47875 -12.23559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3742242 -11.8510976 -10.9077892 -0.3299926 -0.2219592 -0.3948260
in kB -16.6213468 -18.9875599 -17.4762125 -0.5287067 -0.3556179 -0.6325813
external PRESSURE = -17.6950397 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
-----------------------------------------------------------------------------------------------
0.327E+02 -.549E+02 -.796E+01 -.330E+02 0.553E+02 0.809E+01 0.430E+00 -.308E+00 -.126E+00 0.216E-03 -.250E-03 -.409E-04
0.328E+02 0.278E+02 -.393E+01 -.382E+02 -.288E+02 0.764E+01 0.529E+01 0.125E+01 -.379E+01 0.296E-04 0.334E-03 0.447E-04
0.722E+02 -.242E+02 -.291E+02 -.870E+02 0.178E+02 0.346E+02 0.148E+02 0.625E+01 -.544E+01 0.212E-03 0.251E-03 0.375E-04
0.162E+02 -.235E+03 0.343E+03 -.110E+02 0.259E+03 -.387E+03 -.524E+01 -.240E+02 0.441E+02 0.292E-03 -.300E-03 0.126E-03
-.152E+03 -.238E+03 -.310E+03 0.178E+03 0.262E+03 0.346E+03 -.265E+02 -.243E+02 -.358E+02 0.188E-03 -.315E-03 -.163E-03
0.387E+03 -.124E+03 -.108E+03 -.437E+03 0.122E+03 0.122E+03 0.499E+02 0.195E+01 -.136E+02 0.315E-03 -.365E-03 -.968E-04
0.379E+03 0.410E+02 -.234E+03 -.417E+03 -.292E+02 0.256E+03 0.387E+02 -.117E+02 -.227E+02 0.131E-03 0.277E-03 -.622E-04
-.488E+02 0.293E+03 -.346E+03 0.689E+02 -.326E+03 0.379E+03 -.200E+02 0.333E+02 -.322E+02 -.725E-04 0.206E-03 0.781E-04
-.456E+03 -.168E+03 0.570E+02 0.503E+03 0.176E+03 -.653E+02 -.468E+02 -.760E+01 0.832E+01 -.432E-03 0.199E-03 0.166E-03
0.267E+03 0.196E+03 0.346E+03 -.289E+03 -.214E+03 -.385E+03 0.220E+02 0.184E+02 0.387E+02 -.846E-04 0.145E-03 -.938E-04
-.116E+03 0.883E+02 0.360E+03 0.118E+03 -.868E+02 -.381E+03 -.231E+01 -.162E+01 0.209E+02 -.425E-03 0.427E-03 -.239E-03
-.429E+03 0.201E+03 -.578E+02 0.444E+03 -.208E+03 0.655E+02 -.147E+02 0.676E+01 -.784E+01 0.430E-03 0.609E-04 0.953E-04
-----------------------------------------------------------------------------------------------
-.156E+02 0.167E+01 0.946E+01 0.000E+00 -.171E-12 -.142E-12 0.156E+02 -.168E+01 -.946E+01 0.799E-03 0.669E-03 -.148E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01704 7.45505 5.39935 0.058185 0.134443 0.000323
3.11544 4.13457 5.24262 -0.110617 0.234860 -0.083063
3.71990 5.83861 5.23531 -0.040660 -0.163363 0.008117
3.18301 8.20415 4.01336 -0.001054 -0.022033 0.090098
3.84787 8.20924 6.51680 -0.065631 -0.032697 -0.089590
1.49710 7.39594 5.80524 -0.026667 -0.068024 -0.040727
1.79379 4.61271 6.02575 -0.192953 0.119483 0.129105
3.74830 3.09754 6.24684 0.066903 -0.198946 0.308745
5.07398 6.13796 4.98971 0.127802 -0.059572 0.018380
2.41664 3.52825 3.93677 0.238315 0.028605 -0.087867
4.75805 3.84138 4.14749 0.046244 -0.084262 -0.083982
6.07291 3.27213 4.91346 -0.099866 0.111505 -0.169540
-----------------------------------------------------------------------------------
total drift: 0.018358 -0.015251 -0.007396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1000549635 eV
energy without entropy= -59.1097027614 energy(sigma->0) = -59.10327090
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.949 0.503 2.077
2 0.604 0.913 0.496 2.012
3 0.999 2.023 0.023 3.045
4 1.476 3.746 0.006 5.228
5 1.476 3.746 0.006 5.228
6 1.476 3.747 0.006 5.230
7 1.474 3.753 0.006 5.233
8 1.475 3.755 0.006 5.237
9 1.495 3.635 0.012 5.142
10 1.476 3.743 0.006 5.225
11 1.504 3.575 0.005 5.085
12 1.511 3.518 0.004 5.032
--------------------------------------------------
tot 15.59 37.10 1.08 53.77
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): 195.826
User time (sec): 194.738
System time (sec): 1.088
Elapsed time (sec): 196.355
Maximum memory used (kb): 916800.
Average memory used (kb): N/A
Minor page faults: 198707
Major page faults: 0
Voluntary context switches: 4839