./iterations/neb0_image09_iter9_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:21:33
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 0.323 0.776 0.527- 6 1.58 4 1.58 5 1.59 3 1.86
2 0.333 0.306 0.546- 12 1.55 8 1.60 10 1.60 7 1.62
3 0.431 0.626 0.511- 11 1.42 9 1.42 1 1.86
4 0.320 0.862 0.395- 1 1.58
5 0.385 0.861 0.646- 1 1.59
6 0.179 0.725 0.566- 1 1.58
7 0.238 0.415 0.619- 2 1.62
8 0.294 0.171 0.624- 2 1.60
9 0.552 0.686 0.467- 3 1.42
10 0.278 0.292 0.396- 2 1.60
11 0.403 0.539 0.403- 3 1.42
12 0.488 0.313 0.547- 2 1.55
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)
0.323347690 0.776205380 0.527303860
0.333016820 0.305571790 0.546024610
0.431428760 0.626243730 0.510846620
0.320078920 0.862499510 0.394741490
0.384731050 0.861136980 0.646320770
0.179316120 0.725044170 0.566371970
0.238436210 0.415035850 0.619141030
0.294016090 0.170999530 0.623580430
0.552013610 0.686449710 0.466500140
0.277813020 0.291783650 0.396218110
0.402701860 0.538512180 0.403161450
0.487503580 0.313269310 0.547060270
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)
0.32334769 0.77620538 0.52730386
0.33301682 0.30557179 0.54602461
0.43142876 0.62624373 0.51084662
0.32007892 0.86249951 0.39474149
0.38473105 0.86113698 0.64632077
0.17931612 0.72504417 0.56637197
0.23843621 0.41503585 0.61914103
0.29401609 0.17099953 0.62358043
0.55201361 0.68644971 0.46650014
0.27781302 0.29178365 0.39621811
0.40270186 0.53851218 0.40316145
0.48750358 0.31326931 0.54706027
position of ions in cartesian coordinates (Angst):
3.23347690 7.76205380 5.27303860
3.33016820 3.05571790 5.46024610
4.31428760 6.26243730 5.10846620
3.20078920 8.62499510 3.94741490
3.84731050 8.61136980 6.46320770
1.79316120 7.25044170 5.66371970
2.38436210 4.15035850 6.19141030
2.94016090 1.70999530 6.23580430
5.52013610 6.86449710 4.66500140
2.77813020 2.91783650 3.96218110
4.02701860 5.38512180 4.03161450
4.87503580 3.13269310 5.47060270
--------------------------------------------------------------------------------------------------------
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 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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 2296
Maximum index for augmentation-charges 4061 (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) : 0.7967554E+03 (-0.2595445E+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 = 1816.03692958
-Hartree energ DENC = -7311.07654929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55418249
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00937490
eigenvalues EBANDS = -456.56369479
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.75536174 eV
energy without entropy = 796.76473664 energy(sigma->0) = 796.75848670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6960216E+03 (-0.6799170E+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 = 1816.03692958
-Hartree energ DENC = -7311.07654929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55418249
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00639579
eigenvalues EBANDS = -1152.60104066
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.73378657 eV
energy without entropy = 100.72739078 energy(sigma->0) = 100.73165464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1640022E+03 (-0.1635941E+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 = 1816.03692958
-Hartree energ DENC = -7311.07654929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55418249
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01217631
eigenvalues EBANDS = -1316.60904776
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.26844002 eV
energy without entropy = -63.28061633 energy(sigma->0) = -63.27249879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4684489E+01 (-0.4667398E+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 = 1816.03692958
-Hartree energ DENC = -7311.07654929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55418249
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159769
eigenvalues EBANDS = -1321.29295804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.95292892 eV
energy without entropy = -67.96452661 energy(sigma->0) = -67.95679482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.5280662E-01 (-0.5268181E-01)
number of electron 75.9999744 magnetization
augmentation part 12.0733086 magnetization
Broyden mixing:
rms(total) = 0.19609E+01 rms(broyden)= 0.19567E+01
rms(prec ) = 0.22546E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7311.07654929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55418249
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159650
eigenvalues EBANDS = -1321.34576347
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.00573554 eV
energy without entropy = -68.01733204 energy(sigma->0) = -68.00960104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) : 0.4670680E+01 (-0.1884154E+01)
number of electron 75.9999759 magnetization
augmentation part 11.2357339 magnetization
Broyden mixing:
rms(total) = 0.10782E+01 rms(broyden)= 0.10775E+01
rms(prec ) = 0.11297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
1.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7410.20025973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17107440
PAW double counting = 6543.54437049 -6558.27791923
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1221.35335118
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.33505536 eV
energy without entropy = -63.34665187 energy(sigma->0) = -63.33892087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1622644E+00 (-0.9151778E-01)
number of electron 75.9999758 magnetization
augmentation part 11.2073866 magnetization
Broyden mixing:
rms(total) = 0.39672E+00 rms(broyden)= 0.39669E+00
rms(prec ) = 0.43065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
1.0581 1.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7421.04765773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98987816
PAW double counting = 7981.67850331 -7995.04278954
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1212.53175495
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.17279094 eV
energy without entropy = -63.18438739 energy(sigma->0) = -63.17665643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3593381E-02 (-0.9082668E-02)
number of electron 75.9999758 magnetization
augmentation part 11.2094384 magnetization
Broyden mixing:
rms(total) = 0.13609E+00 rms(broyden)= 0.13609E+00
rms(prec ) = 0.15280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.3793 1.0717 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7426.94001447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41749966
PAW double counting = 8741.38186405 -8753.94715331
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1207.86242330
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.16919756 eV
energy without entropy = -63.18079401 energy(sigma->0) = -63.17306304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1035160E-01 (-0.2051061E-02)
number of electron 75.9999758 magnetization
augmentation part 11.2032090 magnetization
Broyden mixing:
rms(total) = 0.32578E-01 rms(broyden)= 0.32568E-01
rms(prec ) = 0.39546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
2.4194 1.4294 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7431.96916684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75788318
PAW double counting = 9135.47113846 -9147.63726658
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1203.58316719
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.17954916 eV
energy without entropy = -63.19114561 energy(sigma->0) = -63.18341464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1078174E-02 (-0.3928359E-03)
number of electron 75.9999758 magnetization
augmentation part 11.2029633 magnetization
Broyden mixing:
rms(total) = 0.18309E-01 rms(broyden)= 0.18299E-01
rms(prec ) = 0.23153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.4585 1.8273 0.9432 0.9432 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7432.76151045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78495500
PAW double counting = 9106.99460063 -9119.13822899
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.84147334
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18062734 eV
energy without entropy = -63.19222378 energy(sigma->0) = -63.18449282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1136796E-02 (-0.5887348E-04)
number of electron 75.9999758 magnetization
augmentation part 11.2035348 magnetization
Broyden mixing:
rms(total) = 0.71454E-02 rms(broyden)= 0.71438E-02
rms(prec ) = 0.12004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
2.5432 2.0743 1.0857 1.0857 0.8750 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7433.23113534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79587221
PAW double counting = 9078.61992945 -9090.75540752
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.39205274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18176413 eV
energy without entropy = -63.19336058 energy(sigma->0) = -63.18562962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.1173778E-02 (-0.2689896E-04)
number of electron 75.9999758 magnetization
augmentation part 11.2033314 magnetization
Broyden mixing:
rms(total) = 0.26841E-02 rms(broyden)= 0.26812E-02
rms(prec ) = 0.69102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.7309 2.3607 1.5332 1.0037 1.0037 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7433.64343469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80414810
PAW double counting = 9060.34156482 -9072.47987529
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.98637067
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18293791 eV
energy without entropy = -63.19453436 energy(sigma->0) = -63.18680339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1044054E-02 (-0.1581575E-04)
number of electron 75.9999758 magnetization
augmentation part 11.2033987 magnetization
Broyden mixing:
rms(total) = 0.30185E-02 rms(broyden)= 0.30177E-02
rms(prec ) = 0.48554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.9744 2.4578 1.9297 1.1607 1.1607 0.9961 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7433.94935781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80701665
PAW double counting = 9052.19328446 -9064.33353285
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.68242223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18398197 eV
energy without entropy = -63.19557841 energy(sigma->0) = -63.18784745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.7784809E-03 (-0.1349730E-04)
number of electron 75.9999758 magnetization
augmentation part 11.2029245 magnetization
Broyden mixing:
rms(total) = 0.14946E-02 rms(broyden)= 0.14935E-02
rms(prec ) = 0.26768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
3.4611 2.4744 2.2467 1.4011 1.0506 1.0506 0.9350 0.9350 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.19122377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80998658
PAW double counting = 9057.39950366 -9069.54051171
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.44354502
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18476045 eV
energy without entropy = -63.19635689 energy(sigma->0) = -63.18862593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.3309314E-03 (-0.3276575E-05)
number of electron 75.9999758 magnetization
augmentation part 11.2031220 magnetization
Broyden mixing:
rms(total) = 0.67425E-03 rms(broyden)= 0.67341E-03
rms(prec ) = 0.14770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.2516 2.6685 2.2359 1.5316 1.2841 1.0986 1.0986 0.9286 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.27920692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80874399
PAW double counting = 9060.47885360 -9072.61750446
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.35700739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18509138 eV
energy without entropy = -63.19668782 energy(sigma->0) = -63.18895686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 707
total energy-change (2. order) :-0.2128352E-03 (-0.1659753E-05)
number of electron 75.9999758 magnetization
augmentation part 11.2031224 magnetization
Broyden mixing:
rms(total) = 0.48154E-03 rms(broyden)= 0.48103E-03
rms(prec ) = 0.89633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
5.2244 2.7221 2.3310 1.9592 1.1922 1.1922 0.9444 0.9444 0.9214 1.0962
1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.35192386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80861979
PAW double counting = 9060.94351685 -9073.08239465
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.28415216
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18530421 eV
energy without entropy = -63.19690066 energy(sigma->0) = -63.18916970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.1201624E-03 (-0.6167049E-06)
number of electron 75.9999758 magnetization
augmentation part 11.2031682 magnetization
Broyden mixing:
rms(total) = 0.27260E-03 rms(broyden)= 0.27247E-03
rms(prec ) = 0.51771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
6.1560 2.9533 2.4408 1.8813 1.6786 1.3255 1.1610 0.9210 0.9385 0.9385
1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.37184456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80842146
PAW double counting = 9060.92115440 -9073.05964431
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.26454119
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18542438 eV
energy without entropy = -63.19702082 energy(sigma->0) = -63.18928986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.7717996E-04 (-0.5630727E-06)
number of electron 75.9999758 magnetization
augmentation part 11.2031237 magnetization
Broyden mixing:
rms(total) = 0.19705E-03 rms(broyden)= 0.19688E-03
rms(prec ) = 0.31029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
6.5675 3.2284 2.5175 2.2204 1.8075 1.2594 1.2594 0.9432 0.9432 1.0575
1.0575 0.9274 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.39223530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80890111
PAW double counting = 9060.64497309 -9072.78392164
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.24424862
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18550156 eV
energy without entropy = -63.19709800 energy(sigma->0) = -63.18936704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3001263E-04 (-0.1795591E-06)
number of electron 75.9999758 magnetization
augmentation part 11.2031238 magnetization
Broyden mixing:
rms(total) = 0.85692E-04 rms(broyden)= 0.85586E-04
rms(prec ) = 0.14753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
7.4213 3.7104 2.7447 2.3656 1.8341 1.2880 1.2880 1.2285 1.0695 1.0695
0.9348 0.9348 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.39495324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80890342
PAW double counting = 9060.33039084 -9072.46941474
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.24148767
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18553157 eV
energy without entropy = -63.19712801 energy(sigma->0) = -63.18939705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1617470E-04 (-0.1012158E-06)
number of electron 75.9999758 magnetization
augmentation part 11.2031313 magnetization
Broyden mixing:
rms(total) = 0.98930E-04 rms(broyden)= 0.98902E-04
rms(prec ) = 0.12584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.4334 3.9067 2.7345 2.3379 1.8967 1.4513 1.0831 1.0831 1.1468 1.1468
0.9229 0.9460 0.9460 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.39431868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80879045
PAW double counting = 9060.25181812 -9072.39074746
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.24211998
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18554774 eV
energy without entropy = -63.19714419 energy(sigma->0) = -63.18941322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4479925E-05 (-0.2551610E-07)
number of electron 75.9999758 magnetization
augmentation part 11.2031313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1816.03692958
-Hartree energ DENC = -7434.39413561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80877119
PAW double counting = 9060.32096182 -9072.45984458
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.24233484
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.18555222 eV
energy without entropy = -63.19714867 energy(sigma->0) = -63.18941770
--------------------------------------------------------------------------------------------------------
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 -96.1893 2 -95.8615 3 -76.8863 4 -86.0944 5 -86.1104
6 -86.1292 7 -85.5159 8 -85.2641 9 -86.3807 10 -85.3868
11 -86.5934 12 -86.1363
E-fermi : -6.1382 XC(G=0): -2.1704 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.9912 2.00000
2 -30.7388 2.00000
3 -30.6467 2.00000
4 -30.1047 2.00000
5 -30.0581 2.00000
6 -29.9803 2.00000
7 -29.7980 2.00000
8 -29.3285 2.00000
9 -29.2092 2.00000
10 -19.9844 2.00000
11 -14.7330 2.00000
12 -14.0045 2.00000
13 -13.9936 2.00000
14 -13.1966 2.00000
15 -12.5280 2.00000
16 -12.3705 2.00000
17 -12.2753 2.00000
18 -12.2067 2.00000
19 -11.9681 2.00000
20 -11.7064 2.00000
21 -11.1167 2.00000
22 -10.9740 2.00000
23 -10.9678 2.00000
24 -10.7799 2.00000
25 -10.7100 2.00000
26 -10.4808 2.00000
27 -10.4249 2.00000
28 -10.3818 2.00000
29 -10.2778 2.00000
30 -10.2446 2.00000
31 -9.9503 2.00000
32 -9.9053 2.00000
33 -9.8214 2.00000
34 -9.4981 2.00000
35 -9.4582 2.00000
36 -9.2688 2.00000
37 -9.1968 2.00000
38 -6.3050 1.99658
39 -1.7348 -0.00000
40 -1.3179 -0.00000
41 -0.8646 -0.00000
42 0.0971 0.00000
43 1.0966 0.00000
44 1.3505 0.00000
45 1.3980 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.9923 2.00000
2 -30.7401 2.00000
3 -30.6480 2.00000
4 -30.1061 2.00000
5 -30.0594 2.00000
6 -29.9816 2.00000
7 -29.7994 2.00000
8 -29.3298 2.00000
9 -29.2105 2.00000
10 -19.9848 2.00000
11 -14.7339 2.00000
12 -14.0054 2.00000
13 -13.9944 2.00000
14 -13.1975 2.00000
15 -12.5290 2.00000
16 -12.3716 2.00000
17 -12.2764 2.00000
18 -12.2078 2.00000
19 -11.9691 2.00000
20 -11.7074 2.00000
21 -11.1177 2.00000
22 -10.9752 2.00000
23 -10.9691 2.00000
24 -10.7812 2.00000
25 -10.7111 2.00000
26 -10.4825 2.00000
27 -10.4264 2.00000
28 -10.3831 2.00000
29 -10.2792 2.00000
30 -10.2458 2.00000
31 -9.9519 2.00000
32 -9.9066 2.00000
33 -9.8228 2.00000
34 -9.4996 2.00000
35 -9.4598 2.00000
36 -9.2705 2.00000
37 -9.1981 2.00000
38 -6.3071 2.00119
39 -1.7376 -0.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
19.899 27.773 0.003 0.003 -0.001 0.007 0.006 -0.001
27.773 38.766 0.005 0.005 -0.001 0.009 0.009 -0.001
0.003 0.005 4.384 -0.001 0.002 8.181 -0.002 0.004
0.003 0.005 -0.001 4.386 0.001 -0.002 8.186 0.001
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-0.001 -0.001 0.004 0.001 8.185 0.007 0.002 15.284
total augmentation occupancy for first ion, spin component: 1
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0.429 -0.267 -0.402 -0.068 -1.903 0.166 0.027 0.672
------------------------ 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 -445.87555 3411.09239 -1149.18454 237.77219 20.89817 -270.98202
Hartree 1452.45870 5108.80987 873.12524 126.49145 -15.88373 -217.24992
E(xc) -408.55410 -408.54029 -408.65920 0.33716 0.16869 -0.10165
Local -2084.29010 -9619.73730 -814.59400 -339.03347 12.13542 481.66145
n-local -303.19524 -309.26371 -307.15291 2.67873 3.41624 -1.87583
augment 150.06548 152.86114 151.03832 -3.01653 -2.07765 1.01233
Kinetic 1609.54556 1632.49338 1623.03168 -22.75838 -19.62254 8.50807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7666239 -12.2058841 -12.3167689 2.4711560 -0.9654060 0.9724256
in kB -15.6478634 -19.5559908 -19.7336479 3.9592301 -1.5467517 1.5579982
external PRESSURE = -18.3125007 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
-----------------------------------------------------------------------------------------------
0.226E+02 -.193E+02 -.107E+02 -.233E+02 0.192E+02 0.989E+01 0.911E+00 -.236E+00 0.591E+00 0.569E-04 0.329E-04 -.136E-03
0.698E+01 0.282E+02 -.310E+02 -.825E+01 -.319E+02 0.306E+02 -.171E+01 0.304E+01 0.324E+00 0.173E-04 0.959E-04 -.329E-04
-.260E+02 0.644E+01 -.182E+03 0.218E+02 -.181E+02 0.217E+03 0.424E+01 0.121E+02 -.348E+02 0.241E-04 0.153E-03 0.331E-04
0.636E+02 -.194E+03 0.337E+03 -.646E+02 0.222E+03 -.380E+03 0.950E+00 -.276E+02 0.424E+02 0.128E-03 0.337E-04 0.165E-04
-.120E+03 -.158E+03 -.326E+03 0.140E+03 0.186E+03 0.364E+03 -.192E+02 -.280E+02 -.382E+02 -.830E-04 -.233E-03 -.149E-03
0.393E+03 0.759E+01 -.108E+03 -.440E+03 -.242E+02 0.121E+03 0.468E+02 0.166E+02 -.129E+02 0.320E-03 0.518E-04 -.623E-04
0.268E+03 -.812E+02 -.257E+03 -.297E+03 0.111E+03 0.278E+03 0.300E+02 -.304E+02 -.216E+02 -.349E-05 0.419E-04 -.158E-03
0.112E+03 0.212E+03 -.227E+03 -.124E+03 -.252E+03 0.250E+03 0.124E+02 0.400E+02 -.236E+02 0.293E-04 0.772E-04 -.844E-04
-.496E+03 -.143E+03 0.985E+02 0.536E+03 0.159E+03 -.112E+03 -.403E+02 -.153E+02 0.135E+02 0.355E-03 0.234E-03 -.165E-03
0.174E+03 0.113E+03 0.369E+03 -.191E+03 -.117E+03 -.414E+03 0.175E+02 0.440E+01 0.454E+02 0.535E-04 0.196E-04 0.290E-04
-.205E+00 0.139E+03 0.393E+03 -.636E+01 -.166E+03 -.427E+03 0.590E+01 0.276E+02 0.342E+02 -.927E-04 -.110E-03 -.231E-03
-.402E+03 0.886E+02 -.625E+02 0.456E+03 -.868E+02 0.624E+02 -.530E+02 -.131E+01 0.242E+00 -.213E-03 0.111E-03 -.116E-03
-----------------------------------------------------------------------------------------------
-.447E+01 -.893E+00 -.559E+01 0.000E+00 -.284E-13 0.114E-12 0.447E+01 0.891E+00 0.558E+01 0.592E-03 0.509E-03 -.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23348 7.76205 5.27304 0.192618 -0.346693 -0.253104
3.33017 3.05572 5.46025 -2.980684 -0.691974 -0.023991
4.31429 6.26244 5.10847 0.063542 0.371217 0.594293
3.20079 8.62500 3.94741 -0.032358 -0.013948 0.029663
3.84731 8.61137 6.46321 0.005628 -0.329090 -0.239859
1.79316 7.25044 5.66372 -0.020156 -0.026849 -0.037783
2.38436 4.15036 6.19141 1.239280 -0.293072 -0.453512
2.94016 1.71000 6.23580 0.243932 0.147221 -0.175040
5.52014 6.86450 4.66500 0.454180 0.310856 0.048641
2.77813 2.91784 3.96218 0.385932 0.083203 0.474288
4.02702 5.38512 4.03161 -0.660835 0.266629 -0.157118
4.87504 3.13269 5.47060 1.108921 0.522500 0.193523
-----------------------------------------------------------------------------------
total drift: 0.000541 -0.001399 -0.010084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.1855522227 eV
energy without entropy= -63.1971486693 energy(sigma->0) = -63.18941770
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.928 0.479 2.040
2 0.610 0.938 0.538 2.085
3 1.047 1.856 0.040 2.944
4 1.476 3.744 0.006 5.226
5 1.476 3.741 0.006 5.224
6 1.476 3.746 0.006 5.228
7 1.475 3.735 0.005 5.216
8 1.473 3.750 0.006 5.229
9 1.494 3.650 0.011 5.155
10 1.475 3.744 0.006 5.225
11 1.494 3.648 0.011 5.153
12 1.476 3.760 0.007 5.242
--------------------------------------------------
tot 15.61 37.24 1.12 53.97
total amount of memory used by VASP MPI-rank0 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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): 181.728
User time (sec): 180.796
System time (sec): 0.932
Elapsed time (sec): 181.870
Maximum memory used (kb): 913616.
Average memory used (kb): N/A
Minor page faults: 177210
Major page faults: 0
Voluntary context switches: 2823