./neb0_image02_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 04:36:40
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 0.304 0.746 0.539- 6 1.59 5 1.59 4 1.59 3 1.73
2 0.294 0.428 0.538- 8 1.59 7 1.59 10 1.59 3 1.73
3 0.367 0.585 0.530- 9 1.44 2 1.73 1 1.73
4 0.320 0.825 0.402- 1 1.59
5 0.382 0.827 0.651- 1 1.59
6 0.150 0.736 0.574- 1 1.59
7 0.157 0.464 0.610- 2 1.59
8 0.370 0.321 0.627- 2 1.59
9 0.508 0.596 0.508- 3 1.44
10 0.256 0.362 0.398- 2 1.59
11 0.499 0.354 0.396- 12 1.43
12 0.617 0.329 0.473- 11 1.43
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)
0.303891030 0.745987690 0.539176800
0.293735860 0.427918800 0.538122780
0.366846720 0.584616140 0.529778150
0.319989290 0.825336100 0.402413660
0.381926260 0.827215200 0.650881180
0.149542170 0.736364070 0.574303330
0.157000500 0.464198740 0.609857020
0.370229550 0.320851690 0.626593600
0.508494080 0.595849000 0.508100830
0.255886960 0.361603890 0.398380070
0.499463590 0.353578750 0.396482090
0.617397730 0.329231730 0.473181230
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)
0.30389103 0.74598769 0.53917680
0.29373586 0.42791880 0.53812278
0.36684672 0.58461614 0.52977815
0.31998929 0.82533610 0.40241366
0.38192626 0.82721520 0.65088118
0.14954217 0.73636407 0.57430333
0.15700050 0.46419874 0.60985702
0.37022955 0.32085169 0.62659360
0.50849408 0.59584900 0.50810083
0.25588696 0.36160389 0.39838007
0.49946359 0.35357875 0.39648209
0.61739773 0.32923173 0.47318123
position of ions in cartesian coordinates (Angst):
3.03891030 7.45987690 5.39176800
2.93735860 4.27918800 5.38122780
3.66846720 5.84616140 5.29778150
3.19989290 8.25336100 4.02413660
3.81926260 8.27215200 6.50881180
1.49542170 7.36364070 5.74303330
1.57000500 4.64198740 6.09857020
3.70229550 3.20851690 6.26593600
5.08494080 5.95849000 5.08100830
2.55886960 3.61603890 3.98380070
4.99463590 3.53578750 3.96482090
6.17397730 3.29231730 4.73181230
--------------------------------------------------------------------------------------------------------
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 2282
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8042110E+03 (-0.2579246E+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 = 1773.69347311
-Hartree energ DENC = -7276.05521912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54054373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00327520
eigenvalues EBANDS = -441.77836394
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.21102723 eV
energy without entropy = 804.21430243 energy(sigma->0) = 804.21211897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.6979132E+03 (-0.6805447E+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 = 1773.69347311
-Hartree energ DENC = -7276.05521912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54054373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00830891
eigenvalues EBANDS = -1139.70311049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.29786479 eV
energy without entropy = 106.28955588 energy(sigma->0) = 106.29509516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1662402E+03 (-0.1658297E+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 = 1773.69347311
-Hartree energ DENC = -7276.05521912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54054373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1305.93647301
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.94235716 eV
energy without entropy = -59.94380663 energy(sigma->0) = -59.94284031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4946371E+01 (-0.4933098E+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 = 1773.69347311
-Hartree energ DENC = -7276.05521912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54054373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01308734
eigenvalues EBANDS = -1310.89448210
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88872838 eV
energy without entropy = -64.90181572 energy(sigma->0) = -64.89309083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5625469E-01 (-0.5616704E-01)
number of electron 75.9999980 magnetization
augmentation part 11.8821541 magnetization
Broyden mixing:
rms(total) = 0.20521E+01 rms(broyden)= 0.20426E+01
rms(prec ) = 0.23409E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7276.05521912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54054373
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01309745
eigenvalues EBANDS = -1310.95074689
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.94498306 eV
energy without entropy = -64.95808052 energy(sigma->0) = -64.94934888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5145412E+01 (-0.1774480E+01)
number of electron 75.9999980 magnetization
augmentation part 11.1992956 magnetization
Broyden mixing:
rms(total) = 0.10785E+01 rms(broyden)= 0.10777E+01
rms(prec ) = 0.11398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
1.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7362.40498494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38294858
PAW double counting = 6506.92376904 -6521.02327988
entropy T*S EENTRO = 0.01159674
eigenvalues EBANDS = -1223.11559753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.79957108 eV
energy without entropy = -59.81116782 energy(sigma->0) = -59.80343666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2621570E+00 (-0.1217268E+00)
number of electron 75.9999979 magnetization
augmentation part 11.1524736 magnetization
Broyden mixing:
rms(total) = 0.42067E+00 rms(broyden)= 0.42060E+00
rms(prec ) = 0.45483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
1.0988 1.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7376.88615824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44006183
PAW double counting = 7979.55909936 -7992.61982891
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1210.46816134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53741409 eV
energy without entropy = -59.54901040 energy(sigma->0) = -59.54127953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1814404E-01 (-0.1710107E-01)
number of electron 75.9999980 magnetization
augmentation part 11.1569265 magnetization
Broyden mixing:
rms(total) = 0.12717E+00 rms(broyden)= 0.12715E+00
rms(prec ) = 0.14340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.3104 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7383.30926807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89102885
PAW double counting = 8780.45565131 -8792.88390486
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1205.11035050
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51927005 eV
energy without entropy = -59.53086637 energy(sigma->0) = -59.52313549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.6549839E-02 (-0.2238764E-02)
number of electron 75.9999980 magnetization
augmentation part 11.1551758 magnetization
Broyden mixing:
rms(total) = 0.34752E-01 rms(broyden)= 0.34669E-01
rms(prec ) = 0.41575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.3826 1.4502 0.9996 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7387.64291919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16410854
PAW double counting = 9065.31659578 -9077.50553239
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1201.29564586
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52581989 eV
energy without entropy = -59.53741622 energy(sigma->0) = -59.52968533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2102280E-02 (-0.5474907E-03)
number of electron 75.9999980 magnetization
augmentation part 11.1532260 magnetization
Broyden mixing:
rms(total) = 0.17879E-01 rms(broyden)= 0.17873E-01
rms(prec ) = 0.23045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
2.4047 1.7951 1.0232 1.0232 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7388.81507800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21431245
PAW double counting = 9058.89417713 -9071.05561193
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1200.20329505
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52792217 eV
energy without entropy = -59.53951851 energy(sigma->0) = -59.53178762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.1610095E-02 (-0.1258727E-03)
number of electron 75.9999980 magnetization
augmentation part 11.1542929 magnetization
Broyden mixing:
rms(total) = 0.64935E-02 rms(broyden)= 0.64828E-02
rms(prec ) = 0.11362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
2.4123 2.1238 1.1406 0.9781 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7389.40772938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22505198
PAW double counting = 9038.25240230 -9050.40230938
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1199.63452102
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.52953227 eV
energy without entropy = -59.54112861 energy(sigma->0) = -59.53339771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1264205E-02 (-0.2188261E-04)
number of electron 75.9999980 magnetization
augmentation part 11.1538594 magnetization
Broyden mixing:
rms(total) = 0.28642E-02 rms(broyden)= 0.28618E-02
rms(prec ) = 0.69653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.7497 2.4821 1.5014 1.0891 0.9462 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7389.95698579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23990987
PAW double counting = 9029.36648744 -9041.51714510
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1199.10063615
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53079647 eV
energy without entropy = -59.54239283 energy(sigma->0) = -59.53466192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1384037E-02 (-0.1705613E-04)
number of electron 75.9999980 magnetization
augmentation part 11.1536439 magnetization
Broyden mixing:
rms(total) = 0.22115E-02 rms(broyden)= 0.22107E-02
rms(prec ) = 0.43100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
2.8381 2.4212 1.7597 0.9997 0.9997 1.1306 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7390.49832339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24948931
PAW double counting = 9022.12978347 -9034.28066340
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1198.57003976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53218051 eV
energy without entropy = -59.54377688 energy(sigma->0) = -59.53604597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7182793E-03 (-0.7968242E-05)
number of electron 75.9999980 magnetization
augmentation part 11.1536357 magnetization
Broyden mixing:
rms(total) = 0.13652E-02 rms(broyden)= 0.13644E-02
rms(prec ) = 0.28662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
2.9725 2.3605 2.2235 1.2224 0.9741 0.9741 0.8756 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7390.72538766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25125750
PAW double counting = 9025.53984429 -9037.68950138
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1198.34668482
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53289879 eV
energy without entropy = -59.54449517 energy(sigma->0) = -59.53676425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5685305E-03 (-0.5223786E-05)
number of electron 75.9999980 magnetization
augmentation part 11.1536177 magnetization
Broyden mixing:
rms(total) = 0.69882E-03 rms(broyden)= 0.69704E-03
rms(prec ) = 0.14390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
4.2000 2.6454 2.3496 1.6351 0.9740 0.9740 1.0415 1.0415 1.0185 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7390.97433731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25277712
PAW double counting = 9028.55948428 -9040.70838838
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1198.10057631
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53346732 eV
energy without entropy = -59.54506371 energy(sigma->0) = -59.53733278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1602394E-03 (-0.1587147E-05)
number of electron 75.9999980 magnetization
augmentation part 11.1536445 magnetization
Broyden mixing:
rms(total) = 0.48714E-03 rms(broyden)= 0.48693E-03
rms(prec ) = 0.91745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
5.0057 2.7492 2.3881 1.8719 0.9698 0.9698 1.1349 1.1349 1.1141 0.8728
0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7391.07930570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25292030
PAW double counting = 9028.35207875 -9040.50097198
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.99592222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53362756 eV
energy without entropy = -59.54522396 energy(sigma->0) = -59.53749303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1291759E-03 (-0.9505380E-06)
number of electron 75.9999980 magnetization
augmentation part 11.1536301 magnetization
Broyden mixing:
rms(total) = 0.24228E-03 rms(broyden)= 0.24199E-03
rms(prec ) = 0.50650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
5.8017 2.7874 2.2600 2.2600 1.4630 0.9674 0.9674 1.2566 1.0521 1.0521
0.8720 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7391.12055739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25295204
PAW double counting = 9028.10543829 -9040.25469553
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.95446744
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53375673 eV
energy without entropy = -59.54535313 energy(sigma->0) = -59.53762220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.7642842E-04 (-0.4563164E-06)
number of electron 75.9999980 magnetization
augmentation part 11.1536284 magnetization
Broyden mixing:
rms(total) = 0.13157E-03 rms(broyden)= 0.13151E-03
rms(prec ) = 0.26710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
6.8057 3.2599 2.7247 2.4661 1.7463 1.2253 1.2253 0.9697 0.9697 1.0539
1.0539 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7391.13617890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25289527
PAW double counting = 9027.68266123 -9039.83212280
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.93866126
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53383316 eV
energy without entropy = -59.54542956 energy(sigma->0) = -59.53769863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) :-0.3837553E-04 (-0.2678099E-06)
number of electron 75.9999980 magnetization
augmentation part 11.1536310 magnetization
Broyden mixing:
rms(total) = 0.10933E-03 rms(broyden)= 0.10927E-03
rms(prec ) = 0.15070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.0652 3.5999 2.5902 2.3031 1.9013 1.3326 1.3326 0.9723 0.9723 1.0857
1.0857 1.0451 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7391.14279985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25283531
PAW double counting = 9027.59870286 -9039.74811881
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.93206434
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53387154 eV
energy without entropy = -59.54546794 energy(sigma->0) = -59.53773701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1050593E-04 (-0.7061033E-07)
number of electron 75.9999980 magnetization
augmentation part 11.1536244 magnetization
Broyden mixing:
rms(total) = 0.47415E-04 rms(broyden)= 0.47370E-04
rms(prec ) = 0.82478E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0518
7.6994 4.3007 2.9116 2.4836 2.2740 1.6764 1.3123 1.3123 0.9695 0.9695
1.0923 1.0923 0.9416 0.8704 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7391.14442630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25285520
PAW double counting = 9027.86381359 -9040.01317031
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.93052751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53388204 eV
energy without entropy = -59.54547844 energy(sigma->0) = -59.53774751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.9177688E-05 (-0.7329042E-07)
number of electron 75.9999980 magnetization
augmentation part 11.1536244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1773.69347311
-Hartree energ DENC = -7391.14546006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25283057
PAW double counting = 9027.83525067 -9039.98455578
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.92952992
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53389122 eV
energy without entropy = -59.54548762 energy(sigma->0) = -59.53775669
--------------------------------------------------------------------------------------------------------
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 -95.6768 2 -95.7421 3 -75.1673 4 -85.6207 5 -85.6230
6 -85.7451 7 -85.6233 8 -85.7209 9 -86.1952 10 -85.7461
11 -87.7222 12 -87.4211
E-fermi : -6.4212 XC(G=0): -2.1885 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3322 2.00000
2 -30.6294 2.00000
3 -30.3500 2.00000
4 -30.2836 2.00000
5 -29.6929 2.00000
6 -29.6871 2.00000
7 -29.6036 2.00000
8 -29.5634 2.00000
9 -27.2827 2.00000
10 -20.6776 2.00000
11 -14.9536 2.00000
12 -14.6311 2.00000
13 -13.9863 2.00000
14 -13.0257 2.00000
15 -12.6795 2.00000
16 -12.4026 2.00000
17 -12.1756 2.00000
18 -12.0736 2.00000
19 -11.9405 2.00000
20 -11.9378 2.00000
21 -11.7780 2.00000
22 -10.9203 2.00000
23 -10.7488 2.00000
24 -10.6413 2.00000
25 -10.6105 2.00000
26 -10.5440 2.00000
27 -10.5179 2.00000
28 -10.4292 2.00000
29 -10.1277 2.00000
30 -9.9814 2.00000
31 -9.8377 2.00000
32 -9.7220 2.00000
33 -9.5423 2.00000
34 -9.5037 2.00000
35 -8.9509 2.00000
36 -8.8701 2.00000
37 -8.7034 2.00000
38 -6.5888 1.99844
39 -5.5861 -0.00000
40 -2.3282 -0.00000
41 -0.6330 0.00000
42 0.8766 0.00000
43 0.9677 0.00000
44 1.3657 0.00000
45 1.4739 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.3334 2.00000
2 -30.6306 2.00000
3 -30.3515 2.00000
4 -30.2850 2.00000
5 -29.6940 2.00000
6 -29.6882 2.00000
7 -29.6051 2.00000
8 -29.5647 2.00000
9 -27.2844 2.00000
10 -20.6779 2.00000
11 -14.9549 2.00000
12 -14.6317 2.00000
13 -13.9873 2.00000
14 -13.0266 2.00000
15 -12.6803 2.00000
16 -12.4037 2.00000
17 -12.1767 2.00000
18 -12.0747 2.00000
19 -11.9416 2.00000
20 -11.9386 2.00000
21 -11.7791 2.00000
22 -10.9213 2.00000
23 -10.7505 2.00000
24 -10.6426 2.00000
25 -10.6118 2.00000
26 -10.5453 2.00000
27 -10.5194 2.00000
28 -10.4303 2.00000
29 -10.1292 2.00000
30 -9.9826 2.00000
31 -9.8392 2.00000
32 -9.7232 2.00000
33 -9.5439 2.00000
34 -9.5054 2.00000
35 -8.9541 2.00000
36 -8.8721 2.00000
37 -8.7053 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 1071.29545 2028.84944 -1326.45631 -351.74282 176.61634 -251.35825
Hartree 2727.08546 3904.92414 759.13597 -277.89299 162.65597 -260.83299
E(xc) -407.38826 -408.40769 -408.38612 -0.06626 -0.00063 -0.00554
Local -4832.66970 -7062.35978 -541.63083 621.18585 -344.97191 534.33733
n-local -299.05856 -308.52539 -311.53002 -1.07397 -1.05628 4.31744
augment 142.31182 157.35687 152.42951 1.54232 1.17099 -4.93456
Kinetic 1568.84784 1656.20304 1645.11696 7.61415 5.86519 -21.69721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4973160 -11.8807307 -11.2422099 -0.4337191 0.2796617 -0.1737809
in kB -15.2163845 -19.0350374 -18.0120139 -0.6948949 0.4480676 -0.2784279
external PRESSURE = -17.4211452 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
-----------------------------------------------------------------------------------------------
0.175E+02 -.547E+02 -.381E+01 -.175E+02 0.536E+02 0.400E+01 0.323E-01 0.118E+01 -.163E+00 -.105E-03 0.131E-04 0.670E-04
0.415E+02 0.240E+02 -.202E+02 -.431E+02 -.224E+02 0.217E+02 0.155E+01 -.161E+01 -.126E+01 0.346E-04 0.196E-04 0.105E-03
0.549E+02 -.312E+02 -.244E+02 -.680E+02 0.302E+02 0.282E+02 0.130E+02 0.117E+01 -.379E+01 0.308E-03 -.274E-04 -.371E-04
0.211E+01 -.227E+03 0.338E+03 0.282E+01 0.252E+03 -.380E+03 -.487E+01 -.248E+02 0.425E+02 0.370E-04 0.753E-04 -.812E-04
-.149E+03 -.237E+03 -.301E+03 0.174E+03 0.262E+03 0.336E+03 -.246E+02 -.254E+02 -.351E+02 0.134E-03 -.107E-04 0.111E-03
0.383E+03 -.130E+03 -.912E+02 -.431E+03 0.127E+03 0.102E+03 0.488E+02 0.286E+01 -.113E+02 -.394E-03 -.338E-06 0.693E-04
0.372E+03 0.573E+02 -.214E+03 -.415E+03 -.464E+02 0.237E+03 0.426E+02 -.110E+02 -.226E+02 -.232E-03 0.346E-04 0.155E-03
-.637E+02 0.276E+03 -.330E+03 0.873E+02 -.310E+03 0.358E+03 -.236E+02 0.340E+02 -.281E+02 0.121E-03 -.509E-04 0.981E-06
-.433E+03 -.137E+03 0.314E+02 0.477E+03 0.140E+03 -.378E+02 -.445E+02 -.274E+01 0.632E+01 0.355E-03 -.687E-04 0.419E-04
0.234E+03 0.183E+03 0.346E+03 -.246E+03 -.204E+03 -.389E+03 0.124E+02 0.205E+02 0.426E+02 -.846E-05 -.512E-04 -.128E-03
-.169E+02 0.108E+03 0.373E+03 -.993E+01 -.104E+03 -.395E+03 0.271E+02 -.400E+01 0.221E+02 0.253E-03 -.547E-04 0.684E-04
-.460E+03 0.171E+03 -.953E+02 0.490E+03 -.178E+03 0.115E+03 -.303E+02 0.643E+01 -.197E+02 -.733E-04 0.186E-03 -.823E-04
-----------------------------------------------------------------------------------------------
-.175E+02 0.345E+01 0.841E+01 -.171E-12 0.568E-13 -.142E-12 0.175E+02 -.342E+01 -.841E+01 0.430E-03 0.645E-04 0.291E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.03891 7.45988 5.39177 0.014925 0.044217 0.025606
2.93736 4.27919 5.38123 -0.109905 0.011919 0.185156
3.66847 5.84616 5.29778 -0.140606 0.145392 0.064136
3.19989 8.25336 4.02414 0.057577 -0.096920 0.085817
3.81926 8.27215 6.50881 -0.053072 0.008383 -0.054938
1.49542 7.36364 5.74303 0.113305 0.051392 -0.021150
1.57001 4.64199 6.09857 -0.208706 -0.121266 0.012190
3.70230 3.20852 6.26594 0.030434 0.171686 -0.005611
5.08494 5.95849 5.08101 -0.062225 -0.095147 -0.048480
2.55887 3.61604 3.98380 -0.019879 0.058830 -0.018186
4.99464 3.53579 3.96482 0.246438 -0.164099 -0.177404
6.17398 3.29232 4.73181 0.131716 -0.014386 -0.047138
-----------------------------------------------------------------------------------
total drift: 0.001724 0.030207 -0.006035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5338912224 eV
energy without entropy= -59.5454876211 energy(sigma->0) = -59.53775669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.625 0.951 0.503 2.079
2 0.623 0.949 0.503 2.075
3 0.973 2.098 0.020 3.091
4 1.475 3.747 0.006 5.228
5 1.475 3.748 0.006 5.229
6 1.475 3.748 0.006 5.229
7 1.475 3.752 0.006 5.233
8 1.475 3.749 0.006 5.230
9 1.491 3.641 0.010 5.142
10 1.476 3.747 0.006 5.228
11 1.510 3.543 0.011 5.064
12 1.511 3.533 0.010 5.054
--------------------------------------------------
tot 15.58 37.20 1.09 53.88
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): 177.772
User time (sec): 176.240
System time (sec): 1.532
Elapsed time (sec): 178.046
Maximum memory used (kb): 908124.
Average memory used (kb): N/A
Minor page faults: 163893
Major page faults: 0
Voluntary context switches: 5430