./iterations/neb0_image04_iter82_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 03:37:36
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 0.299 0.756 0.541- 6 1.57 5 1.58 4 1.58 3 1.84
2 0.318 0.397 0.511- 8 1.59 10 1.61 11 1.64 7 1.65 3 2.08
3 0.383 0.593 0.530- 9 1.37 1 1.84 2 2.08
4 0.318 0.823 0.399- 1 1.58
5 0.379 0.833 0.653- 1 1.58
6 0.146 0.742 0.577- 1 1.57
7 0.199 0.477 0.591- 2 1.65
8 0.366 0.297 0.625- 2 1.59
9 0.515 0.624 0.510- 3 1.37
10 0.223 0.329 0.401- 2 1.61
11 0.450 0.401 0.412- 2 1.64
12 0.628 0.301 0.497-
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)
0.298898780 0.756059560 0.540908370
0.318235880 0.397003690 0.510789390
0.383399090 0.593177600 0.530224290
0.318299380 0.822890100 0.399064060
0.378889240 0.832772730 0.653212150
0.146328840 0.741853800 0.576802340
0.199106370 0.477396820 0.590994190
0.365539580 0.296899000 0.624620880
0.515251820 0.623733100 0.510046360
0.222849490 0.329289750 0.400843120
0.449643340 0.401017930 0.412300070
0.627961910 0.300657750 0.497465510
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)
0.29889878 0.75605956 0.54090837
0.31823588 0.39700369 0.51078939
0.38339909 0.59317760 0.53022429
0.31829938 0.82289010 0.39906406
0.37888924 0.83277273 0.65321215
0.14632884 0.74185380 0.57680234
0.19910637 0.47739682 0.59099419
0.36553958 0.29689900 0.62462088
0.51525182 0.62373310 0.51004636
0.22284949 0.32928975 0.40084312
0.44964334 0.40101793 0.41230007
0.62796191 0.30065775 0.49746551
position of ions in cartesian coordinates (Angst):
2.98898780 7.56059560 5.40908370
3.18235880 3.97003690 5.10789390
3.83399090 5.93177600 5.30224290
3.18299380 8.22890100 3.99064060
3.78889240 8.32772730 6.53212150
1.46328840 7.41853800 5.76802340
1.99106370 4.77396820 5.90994190
3.65539580 2.96899000 6.24620880
5.15251820 6.23733100 5.10046360
2.22849490 3.29289750 4.00843120
4.49643340 4.01017930 4.12300070
6.27961910 3.00657750 4.97465510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2278
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7945153E+03 (-0.2589063E+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 = 1719.16513530
-Hartree energ DENC = -7221.63698704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05994648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00554397
eigenvalues EBANDS = -450.88112674
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.51529268 eV
energy without entropy = 794.52083665 energy(sigma->0) = 794.51714067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6922635E+03 (-0.6731088E+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 = 1719.16513530
-Hartree energ DENC = -7221.63698704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05994648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00946548
eigenvalues EBANDS = -1143.14074043
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.25175749 eV
energy without entropy = 102.26122297 energy(sigma->0) = 102.25491265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.1633437E+03 (-0.1626588E+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 = 1719.16513530
-Hartree energ DENC = -7221.63698704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05994648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145047
eigenvalues EBANDS = -1306.49531249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.09189863 eV
energy without entropy = -61.09334910 energy(sigma->0) = -61.09238212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4792449E+01 (-0.4778179E+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 = 1719.16513530
-Hartree energ DENC = -7221.63698704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05994648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161354
eigenvalues EBANDS = -1311.29792438
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.88434746 eV
energy without entropy = -65.89596099 energy(sigma->0) = -65.88821863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7795407E-01 (-0.7784072E-01)
number of electron 76.0000231 magnetization
augmentation part 12.0981127 magnetization
Broyden mixing:
rms(total) = 0.20618E+01 rms(broyden)= 0.20577E+01
rms(prec ) = 0.26102E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7221.63698704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05994648
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1311.37586118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.96230152 eV
energy without entropy = -65.97389779 energy(sigma->0) = -65.96616694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.6692555E+00 (-0.1215710E+02)
number of electron 76.0000248 magnetization
augmentation part 10.9888773 magnetization
Broyden mixing:
rms(total) = 0.21353E+01 rms(broyden)= 0.21266E+01
rms(prec ) = 0.27441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4855
0.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7320.41662236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01774397
PAW double counting = 6494.62759039 -6509.61037545
entropy T*S EENTRO = 0.00466787
eigenvalues EBANDS = -1215.81368953
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.29304603 eV
energy without entropy = -65.29771390 energy(sigma->0) = -65.29460199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.5877542E+01 (-0.2143463E+01)
number of electron 76.0000214 magnetization
augmentation part 11.2762469 magnetization
Broyden mixing:
rms(total) = 0.10146E+01 rms(broyden)= 0.10038E+01
rms(prec ) = 0.13708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
1.2653 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7318.93033176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73396771
PAW double counting = 6952.76640681 -6966.73439253
entropy T*S EENTRO = 0.02245267
eigenvalues EBANDS = -1212.17124623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41550425 eV
energy without entropy = -59.43795692 energy(sigma->0) = -59.42298847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1118325E+01 (-0.2832237E+01)
number of electron 76.0000225 magnetization
augmentation part 11.0424791 magnetization
Broyden mixing:
rms(total) = 0.13593E+01 rms(broyden)= 0.13533E+01
rms(prec ) = 0.19244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
1.2513 0.5186 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7325.34715715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32189214
PAW double counting = 7892.86425659 -7906.03093278
entropy T*S EENTRO = -0.13416963
eigenvalues EBANDS = -1208.10535748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.53382922 eV
energy without entropy = -60.39965959 energy(sigma->0) = -60.48910601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1598601E+01 (-0.3296351E+00)
number of electron 76.0000234 magnetization
augmentation part 11.0891080 magnetization
Broyden mixing:
rms(total) = 0.79603E+00 rms(broyden)= 0.78101E+00
rms(prec ) = 0.95768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
1.5440 1.1687 0.3237 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7327.04673181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34955501
PAW double counting = 8050.16495526 -8063.10654310
entropy T*S EENTRO = 0.04291202
eigenvalues EBANDS = -1205.23701508
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93522860 eV
energy without entropy = -58.97814062 energy(sigma->0) = -58.94953261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1168917E+01 (-0.1934633E+01)
number of electron 76.0000219 magnetization
augmentation part 11.3224795 magnetization
Broyden mixing:
rms(total) = 0.95128E+00 rms(broyden)= 0.94292E+00
rms(prec ) = 0.14275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
1.9945 0.8818 0.5806 0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7328.38292735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35781817
PAW double counting = 8480.97935059 -8493.37104518
entropy T*S EENTRO = 0.01355968
eigenvalues EBANDS = -1205.59854076
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.10414575 eV
energy without entropy = -60.11770544 energy(sigma->0) = -60.10866565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.8152243E+00 (-0.5009583E-01)
number of electron 76.0000218 magnetization
augmentation part 11.2734564 magnetization
Broyden mixing:
rms(total) = 0.80165E+00 rms(broyden)= 0.80152E+00
rms(prec ) = 0.12373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
2.1590 1.0713 0.7389 0.7389 0.2618 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7332.17056493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62992366
PAW double counting = 8743.87439958 -8756.16057532
entropy T*S EENTRO = 0.04085962
eigenvalues EBANDS = -1201.40060311
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.28892142 eV
energy without entropy = -59.32978104 energy(sigma->0) = -59.30254130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2335866E-01 (-0.1023628E+01)
number of electron 76.0000238 magnetization
augmentation part 11.0404516 magnetization
Broyden mixing:
rms(total) = 0.97084E+00 rms(broyden)= 0.96288E+00
rms(prec ) = 0.14466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
2.1609 1.2750 0.8446 0.4970 0.4970 0.3183 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.15202499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80013501
PAW double counting = 8852.99768147 -8865.17212056
entropy T*S EENTRO = -0.10423584
eigenvalues EBANDS = -1200.57935426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31228008 eV
energy without entropy = -59.20804424 energy(sigma->0) = -59.27753480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4105274E+00 (-0.2442686E+00)
number of electron 76.0000220 magnetization
augmentation part 11.1874714 magnetization
Broyden mixing:
rms(total) = 0.36446E+00 rms(broyden)= 0.35896E+00
rms(prec ) = 0.54243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
2.3860 1.3205 1.0692 0.5908 0.5908 0.2374 0.3151 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.24477329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80090563
PAW double counting = 8847.89547126 -8860.04259329
entropy T*S EENTRO = 0.03080374
eigenvalues EBANDS = -1199.23920579
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90175266 eV
energy without entropy = -58.93255640 energy(sigma->0) = -58.91202058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1013
total energy-change (2. order) :-0.1300374E-01 (-0.4736960E-02)
number of electron 76.0000222 magnetization
augmentation part 11.1727831 magnetization
Broyden mixing:
rms(total) = 0.19412E+00 rms(broyden)= 0.19375E+00
rms(prec ) = 0.29745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
2.3670 1.6269 1.0310 0.6627 0.6627 0.2389 0.4080 0.3532 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.68361074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80930960
PAW double counting = 8873.38703130 -8885.49715458
entropy T*S EENTRO = -0.01038419
eigenvalues EBANDS = -1198.81758688
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91475640 eV
energy without entropy = -58.90437221 energy(sigma->0) = -58.91129500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.8823333E-01 (-0.3817986E-01)
number of electron 76.0000217 magnetization
augmentation part 11.2422440 magnetization
Broyden mixing:
rms(total) = 0.64230E+00 rms(broyden)= 0.64113E+00
rms(prec ) = 0.99185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
2.2454 2.0154 0.9317 0.6697 0.6697 0.5696 0.5696 0.2374 0.3135 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.42033540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77421797
PAW double counting = 8841.83854096 -8853.93370941
entropy T*S EENTRO = 0.05908796
eigenvalues EBANDS = -1199.21843090
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.00298973 eV
energy without entropy = -59.06207768 energy(sigma->0) = -59.02268571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) : 0.9643826E-01 (-0.8533542E-02)
number of electron 76.0000220 magnetization
augmentation part 11.2060821 magnetization
Broyden mixing:
rms(total) = 0.37186E+00 rms(broyden)= 0.37167E+00
rms(prec ) = 0.57323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
2.2994 2.1929 1.0138 0.8208 0.8208 0.5813 0.5813 0.2378 0.3223 0.3223
0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.18002807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79065955
PAW double counting = 8827.85144387 -8839.93606089
entropy T*S EENTRO = 0.00295070
eigenvalues EBANDS = -1199.33315571
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90655147 eV
energy without entropy = -58.90950217 energy(sigma->0) = -58.90753503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 905
total energy-change (2. order) : 0.4377023E-02 (-0.4142303E-02)
number of electron 76.0000222 magnetization
augmentation part 11.1781138 magnetization
Broyden mixing:
rms(total) = 0.15891E+00 rms(broyden)= 0.15794E+00
rms(prec ) = 0.23623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
2.5164 2.1714 1.0854 1.0854 1.0476 0.5688 0.5688 0.6623 0.5630 0.2377
0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.07966003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78346962
PAW double counting = 8822.02050301 -8834.09065345
entropy T*S EENTRO = -0.03491109
eigenvalues EBANDS = -1199.39856159
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90217445 eV
energy without entropy = -58.86726335 energy(sigma->0) = -58.89053741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.1548393E-01 (-0.4483662E-02)
number of electron 76.0000224 magnetization
augmentation part 11.1512161 magnetization
Broyden mixing:
rms(total) = 0.65128E-01 rms(broyden)= 0.62475E-01
rms(prec ) = 0.92636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
2.6401 1.8641 1.8641 0.9830 0.9830 0.9710 0.5866 0.5866 0.5137 0.4503
0.2377 0.3195 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.04298869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77477467
PAW double counting = 8820.72580404 -8832.79211269
entropy T*S EENTRO = -0.05776078
eigenvalues EBANDS = -1199.42301402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91765837 eV
energy without entropy = -58.85989759 energy(sigma->0) = -58.89840478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1101408E-01 (-0.4522845E-03)
number of electron 76.0000224 magnetization
augmentation part 11.1594928 magnetization
Broyden mixing:
rms(total) = 0.17755E-01 rms(broyden)= 0.17271E-01
rms(prec ) = 0.26999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
2.6716 1.9853 1.9853 0.9715 0.9715 0.9961 0.5920 0.5920 0.5519 0.2377
0.3196 0.3196 0.4361 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7334.06974998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76623235
PAW double counting = 8824.23329784 -8836.30458374
entropy T*S EENTRO = -0.04765311
eigenvalues EBANDS = -1199.40385489
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92867245 eV
energy without entropy = -58.88101934 energy(sigma->0) = -58.91278808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.2901656E-02 (-0.2355011E-03)
number of electron 76.0000224 magnetization
augmentation part 11.1647215 magnetization
Broyden mixing:
rms(total) = 0.48675E-01 rms(broyden)= 0.48589E-01
rms(prec ) = 0.75037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
3.4265 2.3761 2.3761 1.0225 1.0225 0.9693 0.9693 0.5896 0.5896 0.2377
0.3196 0.3196 0.5399 0.5399 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.96962583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75866776
PAW double counting = 8823.42172169 -8835.49614818
entropy T*S EENTRO = -0.04546852
eigenvalues EBANDS = -1199.49836010
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93157410 eV
energy without entropy = -58.88610558 energy(sigma->0) = -58.91641793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.1269131E-02 (-0.1309834E-02)
number of electron 76.0000225 magnetization
augmentation part 11.1499963 magnetization
Broyden mixing:
rms(total) = 0.67427E-01 rms(broyden)= 0.67006E-01
rms(prec ) = 0.10337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
3.5243 2.4751 2.4200 1.0837 0.9812 0.9812 0.8802 0.5866 0.5866 0.5684
0.5684 0.2377 0.3195 0.3195 0.4249 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.86534693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75530600
PAW double counting = 8824.50606468 -8836.58300520
entropy T*S EENTRO = -0.05800044
eigenvalues EBANDS = -1199.58550043
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93284323 eV
energy without entropy = -58.87484279 energy(sigma->0) = -58.91350975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4112751E-03 (-0.4102058E-03)
number of electron 76.0000224 magnetization
augmentation part 11.1580785 magnetization
Broyden mixing:
rms(total) = 0.10536E-01 rms(broyden)= 0.10015E-01
rms(prec ) = 0.11818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
4.1919 2.7198 2.1004 1.7861 0.9480 0.9480 0.9616 0.5859 0.5859 0.7377
0.7377 0.5687 0.2377 0.3196 0.3196 0.4369 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.89938706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75461099
PAW double counting = 8825.93613019 -8838.01538544
entropy T*S EENTRO = -0.04906632
eigenvalues EBANDS = -1199.55697340
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93243196 eV
energy without entropy = -58.88336564 energy(sigma->0) = -58.91607652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1175657E-02 (-0.5380816E-04)
number of electron 76.0000224 magnetization
augmentation part 11.1603628 magnetization
Broyden mixing:
rms(total) = 0.20134E-01 rms(broyden)= 0.20030E-01
rms(prec ) = 0.30979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
4.8267 2.6258 2.0939 2.0939 1.0265 0.9417 0.9417 0.7984 0.7984 0.5856
0.5856 0.2377 0.3196 0.3196 0.5273 0.5273 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.89750097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75340034
PAW double counting = 8826.81824107 -8838.89754411
entropy T*S EENTRO = -0.04758879
eigenvalues EBANDS = -1199.56025423
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93360762 eV
energy without entropy = -58.88601882 energy(sigma->0) = -58.91774469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2202462E-03 (-0.1346614E-03)
number of electron 76.0000224 magnetization
augmentation part 11.1553884 magnetization
Broyden mixing:
rms(total) = 0.21007E-01 rms(broyden)= 0.20862E-01
rms(prec ) = 0.32255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
5.6815 2.5283 2.3157 2.3157 1.1878 0.9739 0.9739 0.9270 0.5855 0.5855
0.7809 0.6210 0.6210 0.2377 0.3196 0.3196 0.4537 0.4537 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.88885990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75384102
PAW double counting = 8826.87889292 -8838.95774499
entropy T*S EENTRO = -0.05279960
eigenvalues EBANDS = -1199.56479641
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93382786 eV
energy without entropy = -58.88102827 energy(sigma->0) = -58.91622800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 715
total energy-change (2. order) :-0.1723443E-03 (-0.2203573E-04)
number of electron 76.0000224 magnetization
augmentation part 11.1571376 magnetization
Broyden mixing:
rms(total) = 0.57116E-02 rms(broyden)= 0.56829E-02
rms(prec ) = 0.84940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
6.4670 2.7130 2.5716 1.9293 1.2249 1.2249 0.9745 0.9745 0.8950 0.8950
0.5856 0.5856 0.6084 0.6084 0.2377 0.3196 0.3196 0.4488 0.4488 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.91509881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75450391
PAW double counting = 8827.71669490 -8839.79659093
entropy T*S EENTRO = -0.05077804
eigenvalues EBANDS = -1199.54037032
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93400021 eV
energy without entropy = -58.88322216 energy(sigma->0) = -58.91707419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1683254E-03 (-0.2819275E-04)
number of electron 76.0000224 magnetization
augmentation part 11.1594079 magnetization
Broyden mixing:
rms(total) = 0.13893E-01 rms(broyden)= 0.13819E-01
rms(prec ) = 0.21442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
6.9911 3.3951 2.6308 1.8364 1.8364 1.2372 0.9750 0.9750 0.9710 0.5854
0.5854 0.7450 0.7450 0.2377 0.3196 0.3196 0.5582 0.5582 0.4508 0.4508
0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.92511504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75446046
PAW double counting = 8828.16475640 -8840.24492523
entropy T*S EENTRO = -0.04817406
eigenvalues EBANDS = -1199.53281015
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93416853 eV
energy without entropy = -58.88599447 energy(sigma->0) = -58.91811051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.5866128E-05 (-0.9343536E-05)
number of electron 76.0000224 magnetization
augmentation part 11.1594079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1719.16513530
-Hartree energ DENC = -7333.92287922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75455263
PAW double counting = 8827.97440193 -8840.05418161
entropy T*S EENTRO = -0.04945545
eigenvalues EBANDS = -1199.53425177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93417440 eV
energy without entropy = -58.88471895 energy(sigma->0) = -58.91768925
--------------------------------------------------------------------------------------------------------
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 -96.8562 2 -95.7301 3 -77.5296 4 -86.6963 5 -86.6892
6 -86.6566 7 -85.2735 8 -85.1688 9 -88.4884 10 -84.9149
11 -85.6640 12 -84.1594
E-fermi : -7.6458 XC(G=0): -2.2107 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.1983 2.00000
2 -31.3194 2.00000
3 -30.6687 2.00000
4 -30.6495 2.00000
5 -30.1098 2.00000
6 -29.4183 2.00000
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16 -12.8594 2.00000
17 -12.8102 2.00000
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20 -11.6543 2.00000
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22 -11.5018 2.00000
23 -11.2292 2.00000
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42 0.3763 0.00000
43 0.8320 0.00000
44 0.9302 0.00000
45 1.1995 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.3209 2.00000
3 -30.6702 2.00000
4 -30.6507 2.00000
5 -30.1110 2.00000
6 -29.4200 2.00000
7 -29.1170 2.00000
8 -28.8072 2.00000
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12 -14.7972 2.00000
13 -13.9059 2.00000
14 -13.3678 2.00000
15 -13.3128 2.00000
16 -12.8600 2.00000
17 -12.8115 2.00000
18 -12.0972 2.00000
19 -11.7533 2.00000
20 -11.6554 2.00000
21 -11.5107 2.00000
22 -11.5032 2.00000
23 -11.2305 2.00000
24 -11.0075 2.00000
25 -10.8721 2.00000
26 -10.7006 2.00000
27 -10.5040 2.00000
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31 -9.8208 2.00000
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33 -9.0402 2.00000
34 -8.7693 2.00000
35 -8.6227 2.00000
36 -7.8059 1.98037
37 -7.7667 1.84417
38 -7.7596 1.81124
39 -7.5652 0.37568
40 -1.9988 0.00000
41 -1.1204 0.00000
42 0.3961 0.00000
43 0.7529 0.00000
44 1.0083 0.00000
45 1.1171 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.1996 2.00000
2 -31.3206 2.00000
3 -30.6702 2.00000
4 -30.6510 2.00000
5 -30.1110 2.00000
6 -29.4198 2.00000
7 -29.1174 2.00000
8 -28.8069 2.00000
9 -26.6067 2.00000
10 -21.3951 2.00000
11 -15.4448 2.00000
12 -14.7976 2.00000
13 -13.9061 2.00000
14 -13.3669 2.00000
15 -13.3128 2.00000
16 -12.8608 2.00000
17 -12.8115 2.00000
18 -12.0973 2.00000
19 -11.7507 2.00000
20 -11.6578 2.00000
21 -11.5111 2.00000
22 -11.5020 2.00000
23 -11.2290 2.00000
24 -11.0075 2.00000
25 -10.8727 2.00000
26 -10.7010 2.00000
27 -10.5042 2.00000
28 -10.3571 2.00000
29 -10.1003 2.00000
30 -9.9586 2.00000
31 -9.8223 2.00000
32 -9.1823 2.00000
33 -9.0397 2.00000
34 -8.7695 2.00000
35 -8.6228 2.00000
36 -7.8055 1.97951
37 -7.7667 1.84412
38 -7.7592 1.80938
39 -7.5649 0.37387
40 -1.9847 0.00000
41 -1.0540 0.00000
42 -0.0067 0.00000
43 0.9730 0.00000
44 1.0082 0.00000
45 1.2680 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.1996 2.00000
2 -31.3207 2.00000
3 -30.6704 2.00000
4 -30.6507 2.00000
5 -30.1112 2.00000
6 -29.4195 2.00000
7 -29.1171 2.00000
8 -28.8074 2.00000
9 -26.6067 2.00000
10 -21.3951 2.00000
11 -15.4448 2.00000
12 -14.7973 2.00000
13 -13.9059 2.00000
14 -13.3681 2.00000
15 -13.3125 2.00000
16 -12.8604 2.00000
17 -12.8115 2.00000
18 -12.0973 2.00000
19 -11.7532 2.00000
20 -11.6556 2.00000
21 -11.5106 2.00000
22 -11.5030 2.00000
23 -11.2305 2.00000
24 -11.0078 2.00000
25 -10.8721 2.00000
26 -10.7003 2.00000
27 -10.5044 2.00000
28 -10.3564 2.00000
29 -10.1014 2.00000
30 -9.9581 2.00000
31 -9.8207 2.00000
32 -9.1826 2.00000
33 -9.0401 2.00000
34 -8.7692 2.00000
35 -8.6223 2.00000
36 -7.8060 1.98085
37 -7.7667 1.84410
38 -7.7593 1.80985
39 -7.5646 0.37199
40 -1.9868 0.00000
41 -1.1221 0.00000
42 0.3739 0.00000
43 0.5625 0.00000
44 1.0573 0.00000
45 1.2868 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.1995 2.00000
2 -31.3205 2.00000
3 -30.6701 2.00000
4 -30.6510 2.00000
5 -30.1109 2.00000
6 -29.4197 2.00000
7 -29.1173 2.00000
8 -28.8071 2.00000
9 -26.6066 2.00000
10 -21.3950 2.00000
11 -15.4447 2.00000
12 -14.7976 2.00000
13 -13.9060 2.00000
14 -13.3670 2.00000
15 -13.3126 2.00000
16 -12.8606 2.00000
17 -12.8116 2.00000
18 -12.0973 2.00000
19 -11.7506 2.00000
20 -11.6579 2.00000
21 -11.5108 2.00000
22 -11.5020 2.00000
23 -11.2291 2.00000
24 -11.0075 2.00000
25 -10.8725 2.00000
26 -10.7011 2.00000
27 -10.5042 2.00000
28 -10.3567 2.00000
29 -10.1001 2.00000
30 -9.9586 2.00000
31 -9.8224 2.00000
32 -9.1824 2.00000
33 -9.0394 2.00000
34 -8.7693 2.00000
35 -8.6230 2.00000
36 -7.8051 1.97839
37 -7.7667 1.84447
38 -7.7591 1.80889
39 -7.5652 0.37594
40 -1.9948 0.00000
41 -1.0238 0.00000
42 0.0530 0.00000
43 0.9343 0.00000
44 1.0597 0.00000
45 1.2179 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.1995 2.00000
2 -31.3207 2.00000
3 -30.6699 2.00000
4 -30.6510 2.00000
5 -30.1111 2.00000
6 -29.4196 2.00000
7 -29.1169 2.00000
8 -28.8074 2.00000
9 -26.6066 2.00000
10 -21.3950 2.00000
11 -15.4449 2.00000
12 -14.7976 2.00000
13 -13.9060 2.00000
14 -13.3671 2.00000
15 -13.3128 2.00000
16 -12.8605 2.00000
17 -12.8115 2.00000
18 -12.0972 2.00000
19 -11.7506 2.00000
20 -11.6582 2.00000
21 -11.5110 2.00000
22 -11.5021 2.00000
23 -11.2289 2.00000
24 -11.0075 2.00000
25 -10.8724 2.00000
26 -10.7008 2.00000
27 -10.5041 2.00000
28 -10.3568 2.00000
29 -10.1001 2.00000
30 -9.9589 2.00000
31 -9.8224 2.00000
32 -9.1824 2.00000
33 -9.0399 2.00000
34 -8.7691 2.00000
35 -8.6228 2.00000
36 -7.8056 1.97983
37 -7.7665 1.84351
38 -7.7590 1.80854
39 -7.5646 0.37211
40 -1.9840 0.00000
41 -1.0249 0.00000
42 0.0507 0.00000
43 0.6450 0.00000
44 1.1585 0.00000
45 1.2260 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.1995 2.00000
2 -31.3208 2.00000
3 -30.6700 2.00000
4 -30.6508 2.00000
5 -30.1110 2.00000
6 -29.4199 2.00000
7 -29.1169 2.00000
8 -28.8071 2.00000
9 -26.6066 2.00000
10 -21.3950 2.00000
11 -15.4447 2.00000
12 -14.7972 2.00000
13 -13.9059 2.00000
14 -13.3680 2.00000
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22 -11.5030 2.00000
23 -11.2305 2.00000
24 -11.0076 2.00000
25 -10.8720 2.00000
26 -10.7007 2.00000
27 -10.5041 2.00000
28 -10.3563 2.00000
29 -10.1014 2.00000
30 -9.9578 2.00000
31 -9.8206 2.00000
32 -9.1822 2.00000
33 -9.0406 2.00000
34 -8.7693 2.00000
35 -8.6225 2.00000
36 -7.8054 1.97920
37 -7.7665 1.84342
38 -7.7594 1.81061
39 -7.5646 0.37208
40 -1.9971 0.00000
41 -1.0909 0.00000
42 0.4092 0.00000
43 0.6395 0.00000
44 0.9763 0.00000
45 1.2636 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.1986 2.00000
2 -31.3196 2.00000
3 -30.6690 2.00000
4 -30.6499 2.00000
5 -30.1102 2.00000
6 -29.4183 2.00000
7 -29.1162 2.00000
8 -28.8061 2.00000
9 -26.6055 2.00000
10 -21.3947 2.00000
11 -15.4442 2.00000
12 -14.7969 2.00000
13 -13.9053 2.00000
14 -13.3663 2.00000
15 -13.3123 2.00000
16 -12.8597 2.00000
17 -12.8105 2.00000
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19 -11.7498 2.00000
20 -11.6573 2.00000
21 -11.5099 2.00000
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23 -11.2283 2.00000
24 -11.0064 2.00000
25 -10.8714 2.00000
26 -10.6998 2.00000
27 -10.5027 2.00000
28 -10.3555 2.00000
29 -10.0992 2.00000
30 -9.9577 2.00000
31 -9.8213 2.00000
32 -9.1814 2.00000
33 -9.0383 2.00000
34 -8.7679 2.00000
35 -8.6222 2.00000
36 -7.8036 1.97448
37 -7.7655 1.83873
38 -7.7578 1.80272
39 -7.5635 0.36474
40 -1.9916 0.00000
41 -0.9971 0.00000
42 0.1010 0.00000
43 0.7304 0.00000
44 1.1347 0.00000
45 1.2641 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
19.980 27.885 -0.000 0.000 -0.001 -0.000 0.000 -0.002
27.885 38.923 -0.000 0.000 -0.002 -0.000 0.000 -0.003
-0.000 -0.000 4.396 -0.000 0.002 8.204 -0.000 0.003
0.000 0.000 -0.000 4.399 0.000 -0.000 8.209 0.000
-0.001 -0.002 0.002 0.000 4.399 0.003 0.000 8.209
-0.000 -0.000 8.204 -0.000 0.003 15.321 -0.000 0.005
0.000 0.000 -0.000 8.209 0.000 -0.000 15.330 0.000
-0.002 -0.003 0.003 0.000 8.209 0.005 0.000 15.330
total augmentation occupancy for first ion, spin component: 1
12.684 -6.864 1.335 0.081 -0.478 -0.567 -0.034 0.206
-6.864 3.947 -0.891 -0.056 0.333 0.361 0.023 -0.136
1.335 -0.891 4.611 -0.082 0.638 -1.442 0.037 -0.281
0.081 -0.056 -0.082 6.515 0.051 0.037 -2.243 -0.022
-0.478 0.333 0.638 0.051 6.384 -0.282 -0.022 -2.181
-0.567 0.361 -1.442 0.037 -0.282 0.477 -0.016 0.120
-0.034 0.023 0.037 -2.243 -0.022 -0.016 0.808 0.009
0.206 -0.136 -0.281 -0.022 -2.181 0.120 0.009 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 829.19966 2348.27802 -1458.31744 -177.37371 178.31393 -235.91875
Hartree 2536.72810 4187.71327 609.28342 -181.65536 151.41934 -168.91583
E(xc) -406.91818 -407.50398 -408.11553 0.21023 0.10367 -0.29366
Local -4423.29878 -7653.76810 -243.95353 364.70934 -333.87305 402.41989
n-local -301.94089 -312.62418 -303.38473 -1.39584 -0.75797 1.01677
augment 146.92567 155.25099 150.89265 -0.13723 0.83706 -0.19131
Kinetic 1589.09183 1650.98851 1622.37638 -4.11830 3.90673 1.70049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1339487 -11.5868424 -11.1401544 0.2391433 -0.0502936 -0.1823991
in kB -16.2363828 -18.5641762 -17.8485028 0.3831500 -0.0805793 -0.2922357
external PRESSURE = -17.5496873 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
-----------------------------------------------------------------------------------------------
0.320E+02 -.504E+02 -.898E+01 -.320E+02 0.515E+02 0.901E+01 -.597E-01 -.121E+01 -.231E-01 0.180E-01 -.328E-01 -.180E-02
0.329E+02 0.297E+02 0.135E+01 -.352E+02 -.364E+02 -.110E+01 0.203E+01 0.665E+01 -.141E+00 -.860E-02 0.386E-01 0.669E-02
0.601E+02 -.166E+02 -.484E+02 -.786E+02 -.330E+00 0.535E+02 0.186E+02 0.168E+02 -.521E+01 0.159E-02 0.227E-01 0.617E-02
0.107E+02 -.215E+03 0.348E+03 -.459E+01 0.237E+03 -.395E+03 -.618E+01 -.222E+02 0.462E+02 0.950E-02 -.401E-01 0.183E-01
-.137E+03 -.231E+03 -.307E+03 0.163E+03 0.257E+03 0.344E+03 -.262E+02 -.255E+02 -.368E+02 -.609E-03 -.452E-01 -.175E-01
0.387E+03 -.110E+03 -.982E+02 -.438E+03 0.105E+03 0.110E+03 0.512E+02 0.522E+01 -.122E+02 0.337E-01 -.211E-01 -.492E-02
0.354E+03 0.983E+01 -.224E+03 -.387E+03 0.710E+01 0.246E+03 0.324E+02 -.171E+02 -.212E+02 0.391E-01 0.385E-01 -.915E-02
-.480E+02 0.277E+03 -.333E+03 0.630E+02 -.308E+03 0.368E+03 -.149E+02 0.315E+02 -.350E+02 -.350E-01 0.281E-01 0.121E-01
-.475E+03 -.144E+03 0.318E+02 0.526E+03 0.152E+03 -.397E+02 -.508E+02 -.735E+01 0.799E+01 -.111E+00 0.692E-02 0.210E-01
0.283E+03 0.209E+03 0.303E+03 -.311E+03 -.229E+03 -.335E+03 0.279E+02 0.203E+02 0.324E+02 -.224E-02 0.228E-01 0.664E-02
-.199E+03 0.832E+02 0.343E+03 0.234E+03 -.834E+02 -.369E+03 -.340E+02 0.161E+00 0.263E+02 -.757E-01 0.851E-01 -.714E-02
-.299E+03 0.150E+03 -.100E+02 0.300E+03 -.151E+03 0.101E+02 -.141E+01 0.830E+00 -.712E-01 -.781E-02 0.133E-01 0.253E-02
-----------------------------------------------------------------------------------------------
0.156E+01 -.820E+01 -.211E+01 -.568E-13 -.568E-13 -.568E-13 -.141E+01 0.805E+01 0.208E+01 -.139E+00 0.117E+00 0.331E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.98899 7.56060 5.40908 0.007715 -0.075645 0.001330
3.18236 3.97004 5.10789 -0.313385 0.014354 0.115238
3.83399 5.93178 5.30224 0.042017 -0.101888 -0.044550
3.18299 8.22890 3.99064 -0.023222 -0.014860 0.088340
3.78889 8.32773 6.53212 -0.078866 0.024594 -0.025611
1.46329 7.41854 5.76802 0.202152 0.062229 -0.055942
1.99106 4.77397 5.90994 -0.150427 -0.078642 -0.065725
3.65540 2.96899 6.24621 0.086285 0.046314 0.043828
5.15252 6.23733 5.10046 0.021701 0.098458 0.076010
2.22849 3.29290 4.00843 -0.064118 0.011059 0.098845
4.49643 4.01018 4.12300 0.220040 0.068328 -0.232291
6.27962 3.00658 4.97466 0.050107 -0.054301 0.000527
-----------------------------------------------------------------------------------
total drift: 0.010746 -0.028349 0.002944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9341743985 eV
energy without entropy= -58.8847189482 energy(sigma->0) = -58.91768925
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.939 0.493 2.058
2 0.593 0.898 0.507 1.999
3 1.055 1.879 0.027 2.961
4 1.477 3.741 0.006 5.225
5 1.477 3.742 0.006 5.225
6 1.478 3.741 0.007 5.225
7 1.477 3.739 0.005 5.221
8 1.475 3.751 0.006 5.231
9 1.499 3.623 0.014 5.136
10 1.474 3.749 0.006 5.229
11 1.484 3.708 0.006 5.198
12 1.501 3.533 0.000 5.034
--------------------------------------------------
tot 15.62 37.04 1.08 53.74
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 199.170
User time (sec): 198.162
System time (sec): 1.008
Elapsed time (sec): 199.388
Maximum memory used (kb): 918552.
Average memory used (kb): N/A
Minor page faults: 201610
Major page faults: 0
Voluntary context switches: 4294