./iterations/neb0_image06_iter86_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 03:51:26
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 0.307 0.770 0.542- 6 1.56 4 1.58 5 1.58 3 1.85
2 0.329 0.350 0.506- 8 1.59 10 1.59 7 1.63 11 1.64
3 0.421 0.625 0.559- 9 1.35 1 1.85
4 0.320 0.832 0.397- 1 1.58
5 0.370 0.863 0.654- 1 1.58
6 0.159 0.735 0.576- 1 1.56
7 0.226 0.458 0.572- 2 1.63
8 0.355 0.257 0.633- 2 1.59
9 0.535 0.665 0.497- 3 1.35
10 0.240 0.267 0.403- 2 1.59
11 0.408 0.454 0.408- 2 1.64
12 0.554 0.298 0.500-
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)
0.307216030 0.769518200 0.542041940
0.328959460 0.349971010 0.506495620
0.421488920 0.624780830 0.559313310
0.319845800 0.831901720 0.397198680
0.369714730 0.862612630 0.653988820
0.158752930 0.734879190 0.576213600
0.226217380 0.457900860 0.571584660
0.355334540 0.257128730 0.632647910
0.534885200 0.665265360 0.497426750
0.240352930 0.267213500 0.402978380
0.407851770 0.453983170 0.407630090
0.553784030 0.297596590 0.499750980
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)
0.30721603 0.76951820 0.54204194
0.32895946 0.34997101 0.50649562
0.42148892 0.62478083 0.55931331
0.31984580 0.83190172 0.39719868
0.36971473 0.86261263 0.65398882
0.15875293 0.73487919 0.57621360
0.22621738 0.45790086 0.57158466
0.35533454 0.25712873 0.63264791
0.53488520 0.66526536 0.49742675
0.24035293 0.26721350 0.40297838
0.40785177 0.45398317 0.40763009
0.55378403 0.29759659 0.49975098
position of ions in cartesian coordinates (Angst):
3.07216030 7.69518200 5.42041940
3.28959460 3.49971010 5.06495620
4.21488920 6.24780830 5.59313310
3.19845800 8.31901720 3.97198680
3.69714730 8.62612630 6.53988820
1.58752930 7.34879190 5.76213600
2.26217380 4.57900860 5.71584660
3.55334540 2.57128730 6.32647910
5.34885200 6.65265360 4.97426750
2.40352930 2.67213500 4.02978380
4.07851770 4.53983170 4.07630090
5.53784030 2.97596590 4.99750980
--------------------------------------------------------------------------------------------------------
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 2276
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 : 912
total energy-change (2. order) : 0.7891497E+03 (-0.2593596E+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 = 1714.52723888
-Hartree energ DENC = -7217.47363994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79295362
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00987569
eigenvalues EBANDS = -455.50080423
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.14974129 eV
energy without entropy = 789.15961698 energy(sigma->0) = 789.15303319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6875211E+03 (-0.6706266E+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 = 1714.52723888
-Hartree energ DENC = -7217.47363994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79295362
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00230716
eigenvalues EBANDS = -1143.03407169
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.62865668 eV
energy without entropy = 101.62634952 energy(sigma->0) = 101.62788763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1635520E+03 (-0.1630431E+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 = 1714.52723888
-Hartree energ DENC = -7217.47363994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79295362
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01164377
eigenvalues EBANDS = -1306.59538161
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.92331662 eV
energy without entropy = -61.93496040 energy(sigma->0) = -61.92719788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4517283E+01 (-0.4482104E+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 = 1714.52723888
-Hartree energ DENC = -7217.47363994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79295362
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162257
eigenvalues EBANDS = -1311.11264369
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.44059991 eV
energy without entropy = -66.45222248 energy(sigma->0) = -66.44447410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.9648363E-01 (-0.9636891E-01)
number of electron 75.9999842 magnetization
augmentation part 12.0753722 magnetization
Broyden mixing:
rms(total) = 0.20150E+01 rms(broyden)= 0.20115E+01
rms(prec ) = 0.24470E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7217.47363994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79295362
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1311.20910110
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.53708355 eV
energy without entropy = -66.54867988 energy(sigma->0) = -66.54094899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) : 0.3761077E+01 (-0.6176887E+01)
number of electron 75.9999812 magnetization
augmentation part 10.9780107 magnetization
Broyden mixing:
rms(total) = 0.21546E+01 rms(broyden)= 0.21471E+01
rms(prec ) = 0.28477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4720
0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7318.52298158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61014994
PAW double counting = 6490.54774133 -6505.44915950
entropy T*S EENTRO = -0.01377756
eigenvalues EBANDS = -1210.20772188
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.77600657 eV
energy without entropy = -62.76222902 energy(sigma->0) = -62.77141405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.1036743E+01 (-0.7753346E+01)
number of electron 75.9999853 magnetization
augmentation part 11.2935012 magnetization
Broyden mixing:
rms(total) = 0.10432E+01 rms(broyden)= 0.10330E+01
rms(prec ) = 0.13482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
1.3179 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7316.94595425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44213534
PAW double counting = 6903.48395032 -6917.47261957
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1211.51811447
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.73926342 eV
energy without entropy = -61.75085996 energy(sigma->0) = -61.74312893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) : 0.1213941E+01 (-0.1070272E+00)
number of electron 75.9999855 magnetization
augmentation part 11.2116110 magnetization
Broyden mixing:
rms(total) = 0.65449E+00 rms(broyden)= 0.65380E+00
rms(prec ) = 0.93330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
0.3397 1.0101 2.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7327.66540462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16441273
PAW double counting = 7922.83405133 -7936.03178388
entropy T*S EENTRO = 0.01159677
eigenvalues EBANDS = -1201.09793782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.52532282 eV
energy without entropy = -60.53691959 energy(sigma->0) = -60.52918841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6256977E-01 (-0.1290677E+01)
number of electron 75.9999809 magnetization
augmentation part 11.0049617 magnetization
Broyden mixing:
rms(total) = 0.15698E+01 rms(broyden)= 0.15623E+01
rms(prec ) = 0.22917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
1.9766 1.0152 0.3353 0.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7331.38883819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58960190
PAW double counting = 8784.87359588 -8797.11407318
entropy T*S EENTRO = -0.08600842
eigenvalues EBANDS = -1198.72191325
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58789259 eV
energy without entropy = -60.50188417 energy(sigma->0) = -60.55922312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) : 0.9874309E+00 (-0.1550011E+00)
number of electron 75.9999840 magnetization
augmentation part 11.0962560 magnetization
Broyden mixing:
rms(total) = 0.54633E+00 rms(broyden)= 0.54129E+00
rms(prec ) = 0.76724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
1.9467 1.1274 0.5693 0.3420 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7331.56465863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63654196
PAW double counting = 8754.37287871 -8766.63006050
entropy T*S EENTRO = -0.08319977
eigenvalues EBANDS = -1197.59170611
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60046167 eV
energy without entropy = -59.51726190 energy(sigma->0) = -59.57272841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2486522E+00 (-0.1900403E+00)
number of electron 75.9999853 magnetization
augmentation part 11.2050639 magnetization
Broyden mixing:
rms(total) = 0.40239E+00 rms(broyden)= 0.39526E+00
rms(prec ) = 0.61731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
2.1564 1.2186 1.1283 0.3614 0.3614 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7331.72749734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57054067
PAW double counting = 8788.77892720 -8800.93509856
entropy T*S EENTRO = 0.04305811
eigenvalues EBANDS = -1197.83878664
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.84911389 eV
energy without entropy = -59.89217201 energy(sigma->0) = -59.86346660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6418176E-01 (-0.4812250E-02)
number of electron 75.9999857 magnetization
augmentation part 11.2023389 magnetization
Broyden mixing:
rms(total) = 0.45308E+00 rms(broyden)= 0.45256E+00
rms(prec ) = 0.69613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
2.3549 1.7483 1.0535 0.4868 0.4868 0.3538 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.33885375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66464133
PAW double counting = 8853.76579776 -8865.85564891
entropy T*S EENTRO = 0.06277392
eigenvalues EBANDS = -1196.34338517
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.78493214 eV
energy without entropy = -59.84770606 energy(sigma->0) = -59.80585678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.5057352E-01 (-0.1083733E+00)
number of electron 75.9999835 magnetization
augmentation part 11.0682625 magnetization
Broyden mixing:
rms(total) = 0.73280E+00 rms(broyden)= 0.72685E+00
rms(prec ) = 0.10559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
2.2122 1.7901 1.0165 0.6546 0.3744 0.3744 0.1823 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.80264836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72688984
PAW double counting = 8856.52728737 -8868.57526130
entropy T*S EENTRO = -0.09407172
eigenvalues EBANDS = -1195.77629710
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73435861 eV
energy without entropy = -59.64028690 energy(sigma->0) = -59.70300137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.8320395E-01 (-0.7902516E-01)
number of electron 75.9999853 magnetization
augmentation part 11.1738019 magnetization
Broyden mixing:
rms(total) = 0.23840E+00 rms(broyden)= 0.23063E+00
rms(prec ) = 0.35656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
2.3909 2.0908 0.9696 0.8593 0.8593 0.3645 0.3645 0.1758 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.54391007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71498057
PAW double counting = 8837.52397470 -8849.58279313
entropy T*S EENTRO = 0.01102928
eigenvalues EBANDS = -1196.03417867
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65115466 eV
energy without entropy = -59.66218394 energy(sigma->0) = -59.65483109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.5840885E-01 (-0.1992468E-01)
number of electron 75.9999841 magnetization
augmentation part 11.1047497 magnetization
Broyden mixing:
rms(total) = 0.40722E+00 rms(broyden)= 0.40536E+00
rms(prec ) = 0.59563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
2.4432 2.1334 1.0545 0.8691 0.8691 0.4831 0.3778 0.3778 0.1927 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.52417026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69070471
PAW double counting = 8824.11634418 -8836.15440599
entropy T*S EENTRO = -0.08756293
eigenvalues EBANDS = -1196.01021589
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70956351 eV
energy without entropy = -59.62200058 energy(sigma->0) = -59.68037587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.3505071E-01 (-0.1704799E-01)
number of electron 75.9999851 magnetization
augmentation part 11.1663622 magnetization
Broyden mixing:
rms(total) = 0.14979E+00 rms(broyden)= 0.14537E+00
rms(prec ) = 0.22138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
2.4778 2.2152 1.1104 0.9324 0.9324 0.5708 0.5708 0.3653 0.3653 0.1969
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.47835596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69205320
PAW double counting = 8816.70019563 -8828.74014664
entropy T*S EENTRO = -0.01296681
eigenvalues EBANDS = -1196.09503489
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67451280 eV
energy without entropy = -59.66154599 energy(sigma->0) = -59.67019053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.2334147E-01 (-0.2747724E-03)
number of electron 75.9999851 magnetization
augmentation part 11.1635690 magnetization
Broyden mixing:
rms(total) = 0.11709E+00 rms(broyden)= 0.11690E+00
rms(prec ) = 0.17713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
2.7642 2.2390 1.3623 0.9838 0.9838 0.8014 0.8014 0.4622 0.3691 0.3691
0.1960 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.44897730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67685266
PAW double counting = 8809.50886343 -8821.55164939
entropy T*S EENTRO = -0.02141381
eigenvalues EBANDS = -1196.12127255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69785427 eV
energy without entropy = -59.67644047 energy(sigma->0) = -59.69071634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.1257780E-02 (-0.6004193E-03)
number of electron 75.9999848 magnetization
augmentation part 11.1496586 magnetization
Broyden mixing:
rms(total) = 0.16236E-01 rms(broyden)= 0.13525E-01
rms(prec ) = 0.19500E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
2.8231 2.0353 1.5411 1.5411 1.0602 0.7870 0.7870 0.4818 0.4818 0.3671
0.3671 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.39441241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67626260
PAW double counting = 8809.06534019 -8821.10809779
entropy T*S EENTRO = -0.04667852
eigenvalues EBANDS = -1196.14875322
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69659649 eV
energy without entropy = -59.64991797 energy(sigma->0) = -59.68103698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.6531447E-02 (-0.2247291E-03)
number of electron 75.9999847 magnetization
augmentation part 11.1419341 magnetization
Broyden mixing:
rms(total) = 0.79810E-01 rms(broyden)= 0.79437E-01
rms(prec ) = 0.12070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.7568 2.4639 2.4639 1.9496 1.0441 0.7990 0.7990 0.6753 0.6753 0.3687
0.3687 0.4178 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.30621060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67102272
PAW double counting = 8813.36188712 -8825.40055865
entropy T*S EENTRO = -0.05960924
eigenvalues EBANDS = -1196.22940195
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70312794 eV
energy without entropy = -59.64351869 energy(sigma->0) = -59.68325819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1555790E-02 (-0.1335282E-02)
number of electron 75.9999850 magnetization
augmentation part 11.1622196 magnetization
Broyden mixing:
rms(total) = 0.92317E-01 rms(broyden)= 0.91547E-01
rms(prec ) = 0.13886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
4.0318 2.7455 2.2652 1.4175 0.9322 0.9322 0.7473 0.7473 0.7418 0.7418
0.3685 0.3685 0.4157 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.15127256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66039976
PAW double counting = 8815.48968379 -8827.52816235
entropy T*S EENTRO = -0.02969445
eigenvalues EBANDS = -1196.40538059
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70468373 eV
energy without entropy = -59.67498928 energy(sigma->0) = -59.69478558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1368051E-04 (-0.4274317E-04)
number of electron 75.9999850 magnetization
augmentation part 11.1598178 magnetization
Broyden mixing:
rms(total) = 0.73776E-01 rms(broyden)= 0.73761E-01
rms(prec ) = 0.11056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
4.8609 2.7145 1.9860 1.9860 1.1633 1.1633 0.9998 0.7969 0.7969 0.6940
0.6940 0.3685 0.3685 0.4145 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.13728036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65946854
PAW double counting = 8814.57741105 -8826.61979049
entropy T*S EENTRO = -0.03417550
eigenvalues EBANDS = -1196.41007331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70469741 eV
energy without entropy = -59.67052190 energy(sigma->0) = -59.69330557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.6820533E-03 (-0.1661876E-03)
number of electron 75.9999849 magnetization
augmentation part 11.1523407 magnetization
Broyden mixing:
rms(total) = 0.12575E-01 rms(broyden)= 0.11592E-01
rms(prec ) = 0.15661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
5.4178 2.6264 2.1894 2.1894 1.3118 0.7868 0.7868 0.9562 0.9562 0.8397
0.6996 0.6996 0.3685 0.3685 0.4137 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.12004250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65913472
PAW double counting = 8814.83603492 -8826.87772957
entropy T*S EENTRO = -0.04599638
eigenvalues EBANDS = -1196.41515922
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70401536 eV
energy without entropy = -59.65801897 energy(sigma->0) = -59.68868323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2118003E-02 (-0.5309256E-04)
number of electron 75.9999848 magnetization
augmentation part 11.1487040 magnetization
Broyden mixing:
rms(total) = 0.24004E-01 rms(broyden)= 0.23724E-01
rms(prec ) = 0.35790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
5.6593 2.6162 2.3818 2.3818 1.4927 0.9208 0.9208 0.9632 0.9632 0.8134
0.8134 0.6996 0.6996 0.3685 0.3685 0.4138 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.11469290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65847742
PAW double counting = 8815.05233282 -8827.09338151
entropy T*S EENTRO = -0.05137576
eigenvalues EBANDS = -1196.41723610
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70613336 eV
energy without entropy = -59.65475760 energy(sigma->0) = -59.68900811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 742
total energy-change (2. order) :-0.2774877E-03 (-0.3387998E-04)
number of electron 75.9999849 magnetization
augmentation part 11.1520548 magnetization
Broyden mixing:
rms(total) = 0.64465E-02 rms(broyden)= 0.62330E-02
rms(prec ) = 0.94712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
6.7651 3.3207 2.5481 2.1259 2.1259 0.9211 0.9211 1.0459 1.0459 1.0551
0.8276 0.8276 0.6932 0.6932 0.3685 0.3685 0.4137 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.11673947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65824842
PAW double counting = 8815.30854476 -8827.35001435
entropy T*S EENTRO = -0.04585716
eigenvalues EBANDS = -1196.42033572
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70641085 eV
energy without entropy = -59.66055369 energy(sigma->0) = -59.69112513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1658361E-03 (-0.3326567E-05)
number of electron 75.9999848 magnetization
augmentation part 11.1512469 magnetization
Broyden mixing:
rms(total) = 0.59434E-03 rms(broyden)= 0.54484E-03
rms(prec ) = 0.69634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
7.2520 3.4757 2.9007 2.1337 2.1337 1.2417 1.2417 0.9636 0.9636 0.8382
0.8382 0.9546 0.7948 0.6951 0.6951 0.3685 0.3685 0.1716 0.1961 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.12061702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65850273
PAW double counting = 8815.31946764 -8827.36142255
entropy T*S EENTRO = -0.04687700
eigenvalues EBANDS = -1196.41537316
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70657668 eV
energy without entropy = -59.65969969 energy(sigma->0) = -59.69095102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.5114239E-04 (-0.9488874E-06)
number of electron 75.9999848 magnetization
augmentation part 11.1508965 magnetization
Broyden mixing:
rms(total) = 0.28283E-02 rms(broyden)= 0.28153E-02
rms(prec ) = 0.40939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
7.4944 4.1424 2.7251 2.2324 2.2324 1.1677 1.1677 0.9860 0.9860 1.1038
0.9790 0.8326 0.8326 0.8035 0.6894 0.6894 0.1716 0.1961 0.3685 0.3685
0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.12376569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65873328
PAW double counting = 8815.38855826 -8827.43067819
entropy T*S EENTRO = -0.04718692
eigenvalues EBANDS = -1196.41203122
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70662782 eV
energy without entropy = -59.65944090 energy(sigma->0) = -59.69089885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1127363E-04 (-0.5543605E-06)
number of electron 75.9999848 magnetization
augmentation part 11.1513148 magnetization
Broyden mixing:
rms(total) = 0.11574E-02 rms(broyden)= 0.11302E-02
rms(prec ) = 0.16343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
7.4810 4.2193 2.6094 2.2886 2.2886 1.3321 1.3321 1.1502 0.9637 0.9637
0.9787 0.9787 0.8371 0.8371 0.7996 0.6943 0.6943 0.1716 0.1961 0.3685
0.3685 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.12318042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65863526
PAW double counting = 8815.31537053 -8827.35754716
entropy T*S EENTRO = -0.04652883
eigenvalues EBANDS = -1196.41313115
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70663910 eV
energy without entropy = -59.66011027 energy(sigma->0) = -59.69112949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.8774262E-05 (-0.1147430E-06)
number of electron 75.9999848 magnetization
augmentation part 11.1513148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1714.52723888
-Hartree energ DENC = -7333.12244806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65860502
PAW double counting = 8815.28436128 -8827.32655141
entropy T*S EENTRO = -0.04679476
eigenvalues EBANDS = -1196.41356262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70664787 eV
energy without entropy = -59.65985311 energy(sigma->0) = -59.69104962
--------------------------------------------------------------------------------------------------------
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 -96.6967 2 -95.8091 3 -77.5292 4 -86.5866 5 -86.6517
6 -86.6846 7 -85.1429 8 -85.2112 9 -88.6793 10 -85.1790
11 -85.9481 12 -83.3442
E-fermi : -7.2033 XC(G=0): -2.2012 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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42 -0.1117 0.00000
43 0.7464 0.00000
44 0.8809 0.00000
45 1.2998 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4532 2.00000
2 -31.2898 2.00000
3 -30.6434 2.00000
4 -30.5785 2.00000
5 -30.2656 2.00000
6 -29.5376 2.00000
7 -29.1341 2.00000
8 -29.0047 2.00000
9 -26.1787 2.00000
10 -21.0569 2.00000
11 -15.3726 2.00000
12 -13.9551 2.00000
13 -13.9102 2.00000
14 -13.5504 2.00000
15 -13.2652 2.00000
16 -12.8298 2.00000
17 -12.7159 2.00000
18 -12.0922 2.00000
19 -11.8244 2.00000
20 -11.6699 2.00000
21 -11.5599 2.00000
22 -11.4989 2.00000
23 -11.4449 2.00000
24 -10.9919 2.00000
25 -10.8801 2.00000
26 -10.7025 2.00000
27 -10.5391 2.00000
28 -10.4579 2.00000
29 -10.1722 2.00000
30 -10.1036 2.00000
31 -9.9324 2.00000
32 -9.2457 2.00000
33 -9.2103 2.00000
34 -8.9906 2.00000
35 -7.9524 2.00000
36 -7.5956 2.01807
37 -7.3450 1.92555
38 -7.2981 1.71136
39 -7.1187 0.35046
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41 -0.9772 0.00000
42 -0.4397 0.00000
43 0.9525 0.00000
44 1.1076 0.00000
45 1.3967 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4531 2.00000
2 -31.2902 2.00000
3 -30.6431 2.00000
4 -30.5784 2.00000
5 -30.2660 2.00000
6 -29.5374 2.00000
7 -29.1341 2.00000
8 -29.0044 2.00000
9 -26.1787 2.00000
10 -21.0569 2.00000
11 -15.3727 2.00000
12 -13.9562 2.00000
13 -13.9097 2.00000
14 -13.5484 2.00000
15 -13.2653 2.00000
16 -12.8311 2.00000
17 -12.7153 2.00000
18 -12.0927 2.00000
19 -11.8236 2.00000
20 -11.6668 2.00000
21 -11.5653 2.00000
22 -11.4998 2.00000
23 -11.4452 2.00000
24 -10.9906 2.00000
25 -10.8807 2.00000
26 -10.6970 2.00000
27 -10.5392 2.00000
28 -10.4576 2.00000
29 -10.1733 2.00000
30 -10.1029 2.00000
31 -9.9359 2.00000
32 -9.2465 2.00000
33 -9.2107 2.00000
34 -8.9899 2.00000
35 -7.9514 2.00000
36 -7.5953 2.01814
37 -7.3451 1.92600
38 -7.2986 1.71423
39 -7.1186 0.34999
40 -1.6750 0.00000
41 -1.0947 0.00000
42 -0.1104 0.00000
43 0.5816 0.00000
44 1.0212 0.00000
45 1.2992 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4531 2.00000
2 -31.2901 2.00000
3 -30.6430 2.00000
4 -30.5785 2.00000
5 -30.2657 2.00000
6 -29.5375 2.00000
7 -29.1339 2.00000
8 -29.0045 2.00000
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11 -15.3727 2.00000
12 -13.9550 2.00000
13 -13.9102 2.00000
14 -13.5506 2.00000
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16 -12.8295 2.00000
17 -12.7155 2.00000
18 -12.0920 2.00000
19 -11.8243 2.00000
20 -11.6698 2.00000
21 -11.5599 2.00000
22 -11.4992 2.00000
23 -11.4451 2.00000
24 -10.9918 2.00000
25 -10.8798 2.00000
26 -10.7022 2.00000
27 -10.5391 2.00000
28 -10.4575 2.00000
29 -10.1718 2.00000
30 -10.1034 2.00000
31 -9.9326 2.00000
32 -9.2457 2.00000
33 -9.2102 2.00000
34 -8.9908 2.00000
35 -7.9522 2.00000
36 -7.5959 2.01799
37 -7.3450 1.92556
38 -7.2980 1.71076
39 -7.1184 0.34840
40 -1.6840 0.00000
41 -0.9435 0.00000
42 -0.4022 0.00000
43 0.9278 0.00000
44 1.0125 0.00000
45 1.2352 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4530 2.00000
2 -31.2898 2.00000
3 -30.6432 2.00000
4 -30.5786 2.00000
5 -30.2659 2.00000
6 -29.5372 2.00000
7 -29.1342 2.00000
8 -29.0044 2.00000
9 -26.1785 2.00000
10 -21.0569 2.00000
11 -15.3726 2.00000
12 -13.9550 2.00000
13 -13.9102 2.00000
14 -13.5502 2.00000
15 -13.2652 2.00000
16 -12.8294 2.00000
17 -12.7157 2.00000
18 -12.0922 2.00000
19 -11.8242 2.00000
20 -11.6703 2.00000
21 -11.5594 2.00000
22 -11.4988 2.00000
23 -11.4448 2.00000
24 -10.9922 2.00000
25 -10.8799 2.00000
26 -10.7022 2.00000
27 -10.5392 2.00000
28 -10.4579 2.00000
29 -10.1722 2.00000
30 -10.1035 2.00000
31 -9.9324 2.00000
32 -9.2459 2.00000
33 -9.2101 2.00000
34 -8.9907 2.00000
35 -7.9524 2.00000
36 -7.5957 2.01804
37 -7.3448 1.92491
38 -7.2980 1.71052
39 -7.1189 0.35130
40 -1.6709 0.00000
41 -0.9487 0.00000
42 -0.4078 0.00000
43 0.7479 0.00000
44 1.1822 0.00000
45 1.2321 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4530 2.00000
2 -31.2901 2.00000
3 -30.6429 2.00000
4 -30.5785 2.00000
5 -30.2662 2.00000
6 -29.5371 2.00000
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8 -29.0046 2.00000
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14 -13.5483 2.00000
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20 -11.6666 2.00000
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24 -10.9905 2.00000
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26 -10.6969 2.00000
27 -10.5393 2.00000
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31 -9.9359 2.00000
32 -9.2463 2.00000
33 -9.2102 2.00000
34 -8.9895 2.00000
35 -7.9513 2.00000
36 -7.5954 2.01812
37 -7.3449 1.92547
38 -7.2987 1.71464
39 -7.1186 0.34974
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41 -1.0579 0.00000
42 -0.0974 0.00000
43 0.6805 0.00000
44 0.8987 0.00000
45 1.1793 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4521 2.00000
2 -31.2891 2.00000
3 -30.6419 2.00000
4 -30.5774 2.00000
5 -30.2649 2.00000
6 -29.5360 2.00000
7 -29.1330 2.00000
8 -29.0035 2.00000
9 -26.1774 2.00000
10 -21.0566 2.00000
11 -15.3720 2.00000
12 -13.9543 2.00000
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14 -13.5494 2.00000
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21 -11.5587 2.00000
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24 -10.9909 2.00000
25 -10.8788 2.00000
26 -10.7013 2.00000
27 -10.5382 2.00000
28 -10.4564 2.00000
29 -10.1708 2.00000
30 -10.1029 2.00000
31 -9.9316 2.00000
32 -9.2443 2.00000
33 -9.2088 2.00000
34 -8.9893 2.00000
35 -7.9514 2.00000
36 -7.5947 2.01833
37 -7.3437 1.92129
38 -7.2968 1.70370
39 -7.1175 0.34271
40 -1.6808 0.00000
41 -0.9172 0.00000
42 -0.3738 0.00000
43 0.8184 0.00000
44 1.1090 0.00000
45 1.2910 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
19.965 27.865 0.001 0.001 -0.003 0.002 0.001 -0.006
27.865 38.895 0.001 0.001 -0.004 0.003 0.002 -0.008
0.001 0.001 4.396 -0.000 0.002 8.203 -0.001 0.004
0.001 0.001 -0.000 4.398 -0.000 -0.001 8.208 -0.000
-0.003 -0.004 0.002 -0.000 4.398 0.004 -0.000 8.207
0.002 0.003 8.203 -0.001 0.004 15.318 -0.001 0.007
0.001 0.002 -0.001 8.208 -0.000 -0.001 15.327 -0.000
-0.006 -0.008 0.004 -0.000 8.207 0.007 -0.000 15.326
total augmentation occupancy for first ion, spin component: 1
12.807 -6.971 1.265 0.212 -0.949 -0.514 -0.082 0.385
-6.971 4.048 -0.856 -0.134 0.648 0.324 0.049 -0.247
1.265 -0.856 4.708 -0.092 0.864 -1.490 0.037 -0.380
0.212 -0.134 -0.092 6.534 0.004 0.038 -2.254 -0.001
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-0.082 0.049 0.037 -2.254 -0.001 -0.014 0.813 -0.001
0.385 -0.247 -0.380 -0.001 -2.134 0.158 -0.001 0.761
------------------------ 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 79.00340 2957.05178 -1321.53264 52.31054 39.79814 -257.26948
Hartree 1930.85840 4710.61614 691.64898 -19.37133 72.37285 -166.11155
E(xc) -406.97790 -407.63212 -407.83759 0.12546 -0.13631 -0.41588
Local -3088.35666 -8772.74030 -453.33256 -12.53090 -113.75366 408.72342
n-local -306.38296 -307.29850 -301.12156 2.60681 0.73187 0.00008
augment 150.45526 152.81770 149.83172 -2.40658 0.50178 1.55777
Kinetic 1608.45738 1636.74909 1611.07274 -19.41162 0.29286 13.16870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8644324 -10.3575724 -11.1922758 1.3223941 -0.1924812 -0.3469404
in kB -20.6111020 -16.5946678 -17.9320106 2.1187098 -0.3083890 -0.5558601
external PRESSURE = -18.3792601 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
-----------------------------------------------------------------------------------------------
0.286E+02 -.274E+02 -.113E+02 -.283E+02 0.278E+02 0.114E+02 -.662E-02 -.373E-01 -.426E+00 -.245E-02 0.305E-02 -.601E-03
-.656E+01 0.669E+02 0.298E+01 -.721E+00 -.679E+02 -.247E+01 0.756E+01 0.944E+00 -.612E+00 0.317E-02 -.257E-02 -.587E-03
0.805E+01 0.388E+02 -.186E+03 -.204E+02 -.652E+02 0.208E+03 0.126E+02 0.263E+02 -.225E+02 -.202E-03 -.313E-02 0.922E-03
0.343E+02 -.178E+03 0.354E+03 -.305E+02 0.198E+03 -.400E+03 -.384E+01 -.206E+02 0.471E+02 -.102E-02 0.368E-02 -.268E-02
-.970E+02 -.212E+03 -.305E+03 0.117E+03 0.242E+03 0.341E+03 -.198E+02 -.302E+02 -.360E+02 -.702E-03 0.564E-02 0.153E-02
0.392E+03 -.409E+02 -.102E+03 -.443E+03 0.287E+02 0.113E+03 0.506E+02 0.120E+02 -.116E+02 -.281E-02 0.966E-03 0.143E-03
0.337E+03 -.447E+02 -.187E+03 -.367E+03 0.717E+02 0.205E+03 0.299E+02 -.271E+02 -.183E+02 -.133E-02 -.452E-02 -.245E-03
-.114E+02 0.220E+03 -.346E+03 0.204E+02 -.249E+03 0.385E+03 -.904E+01 0.286E+02 -.386E+02 0.540E-02 -.658E-03 -.295E-02
-.468E+03 -.126E+03 0.110E+03 0.514E+03 0.137E+03 -.134E+03 -.463E+02 -.111E+02 0.234E+02 0.104E-01 0.908E-03 -.579E-02
0.252E+03 0.215E+03 0.284E+03 -.279E+03 -.240E+03 -.316E+03 0.279E+02 0.245E+02 0.316E+02 0.260E-02 -.469E-03 0.132E-03
-.124E+03 -.443E+02 0.365E+03 0.146E+03 0.681E+02 -.392E+03 -.228E+02 -.235E+02 0.273E+02 0.420E-02 -.109E-01 -.237E-02
-.360E+03 0.149E+03 0.198E+02 0.371E+03 -.151E+03 -.198E+02 -.122E+02 0.256E+01 -.181E+00 0.116E-02 -.220E-02 -.616E-03
-----------------------------------------------------------------------------------------------
-.144E+02 0.177E+02 -.115E+01 0.568E-13 -.114E-12 -.497E-13 0.144E+02 -.177E+02 0.119E+01 0.184E-01 -.102E-01 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07216 7.69518 5.42042 0.312417 0.287197 -0.305390
3.28959 3.49971 5.06496 0.276605 -0.084154 -0.104861
4.21489 6.24781 5.59313 0.218047 -0.012693 0.099033
3.19846 8.31902 3.97199 -0.007054 -0.085635 0.204438
3.69715 8.62613 6.53989 -0.057973 0.047959 -0.074150
1.58753 7.34879 5.76214 -0.248207 -0.173050 0.074889
2.26217 4.57901 5.71585 0.198829 -0.141098 -0.058821
3.55335 2.57129 6.32648 -0.033858 -0.051333 0.152877
5.34885 6.65265 4.97427 0.063349 0.109435 0.049877
2.40353 2.67213 4.02978 0.365365 -0.212126 0.046731
4.07852 4.53983 4.07630 -0.142133 0.285019 0.054610
5.53784 2.97597 4.99751 -0.945386 0.030478 -0.139232
-----------------------------------------------------------------------------------
total drift: -0.011681 -0.008167 0.024083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7066478728 eV
energy without entropy= -59.6598531089 energy(sigma->0) = -59.69104962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.636 0.943 0.491 2.070
2 0.595 0.889 0.497 1.981
3 1.099 1.776 0.029 2.903
4 1.477 3.740 0.006 5.224
5 1.478 3.737 0.006 5.221
6 1.478 3.746 0.007 5.231
7 1.473 3.750 0.005 5.228
8 1.477 3.744 0.006 5.227
9 1.498 3.627 0.015 5.140
10 1.474 3.750 0.006 5.229
11 1.483 3.716 0.005 5.204
12 1.490 3.598 0.001 5.088
--------------------------------------------------
tot 15.66 37.02 1.07 53.75
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): 199.513
User time (sec): 198.449
System time (sec): 1.064
Elapsed time (sec): 199.646
Maximum memory used (kb): 922416.
Average memory used (kb): N/A
Minor page faults: 206845
Major page faults: 0
Voluntary context switches: 2850