./iterations/neb0_image08_iter36_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 00:55:28
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 0.315 0.760 0.526- 5 1.57 4 1.58 6 1.58 3 1.83
2 0.337 0.324 0.537- 8 1.56 10 1.58 7 1.58 12 1.59
3 0.422 0.611 0.522- 9 1.42 11 1.44 1 1.83
4 0.316 0.847 0.394- 1 1.58
5 0.389 0.835 0.643- 1 1.57
6 0.166 0.726 0.568- 1 1.58
7 0.252 0.442 0.599- 2 1.58
8 0.319 0.205 0.636- 2 1.56
9 0.547 0.669 0.484- 3 1.42
10 0.272 0.295 0.396- 2 1.58
11 0.396 0.525 0.409- 3 1.44
12 0.496 0.334 0.535- 2 1.59
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)
0.314879680 0.759704250 0.525568900
0.336696450 0.323895920 0.536540240
0.422450270 0.611413260 0.522183190
0.316054330 0.846617750 0.393564910
0.388503650 0.834815960 0.642752700
0.165989970 0.726135010 0.567769440
0.251759230 0.442225690 0.598945590
0.318788020 0.205024960 0.636303760
0.546651050 0.669205250 0.483827670
0.271548570 0.294633790 0.395592690
0.395524080 0.525317900 0.409420010
0.495558420 0.333762050 0.534801630
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)
0.31487968 0.75970425 0.52556890
0.33669645 0.32389592 0.53654024
0.42245027 0.61141326 0.52218319
0.31605433 0.84661775 0.39356491
0.38850365 0.83481596 0.64275270
0.16598997 0.72613501 0.56776944
0.25175923 0.44222569 0.59894559
0.31878802 0.20502496 0.63630376
0.54665105 0.66920525 0.48382767
0.27154857 0.29463379 0.39559269
0.39552408 0.52531790 0.40942001
0.49555842 0.33376205 0.53480163
position of ions in cartesian coordinates (Angst):
3.14879680 7.59704250 5.25568900
3.36696450 3.23895920 5.36540240
4.22450270 6.11413260 5.22183190
3.16054330 8.46617750 3.93564910
3.88503650 8.34815960 6.42752700
1.65989970 7.26135010 5.67769440
2.51759230 4.42225690 5.98945590
3.18788020 2.05024960 6.36303760
5.46651050 6.69205250 4.83827670
2.71548570 2.94633790 3.95592690
3.95524080 5.25317900 4.09420010
4.95558420 3.33762050 5.34801630
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2268
Maximum index for augmentation-charges 4063 (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) : 0.8013861E+03 (-0.2597902E+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 = 2062.29673956
-Hartree energ DENC = -7552.54561434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.96903446
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01342966
eigenvalues EBANDS = -457.16138182
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.38607618 eV
energy without entropy = 801.37264652 energy(sigma->0) = 801.38159963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6995920E+03 (-0.6821117E+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 = 2062.29673956
-Hartree energ DENC = -7552.54561434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.96903446
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00764719
eigenvalues EBANDS = -1156.74759179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.79408373 eV
energy without entropy = 101.78643654 energy(sigma->0) = 101.79153467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1648510E+03 (-0.1644948E+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 = 2062.29673956
-Hartree energ DENC = -7552.54561434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.96903446
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00439670
eigenvalues EBANDS = -1321.59538926
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.05696423 eV
energy without entropy = -63.06136093 energy(sigma->0) = -63.05842980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4721335E+01 (-0.4708144E+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 = 2062.29673956
-Hartree energ DENC = -7552.54561434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.96903446
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163015
eigenvalues EBANDS = -1326.32395742
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.77829894 eV
energy without entropy = -67.78992908 energy(sigma->0) = -67.78217565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.6056258E-01 (-0.6034804E-01)
number of electron 75.9999601 magnetization
augmentation part 12.0750773 magnetization
Broyden mixing:
rms(total) = 0.19961E+01 rms(broyden)= 0.19918E+01
rms(prec ) = 0.22847E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7552.54561434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.96903446
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1326.38448623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.83886152 eV
energy without entropy = -67.85045790 energy(sigma->0) = -67.84272698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.4695487E+01 (-0.1888021E+01)
number of electron 75.9999627 magnetization
augmentation part 11.2476711 magnetization
Broyden mixing:
rms(total) = 0.10922E+01 rms(broyden)= 0.10915E+01
rms(prec ) = 0.11433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
1.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7651.49067788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57444122
PAW double counting = 6590.33400772 -6605.10671167
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1226.49527310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.14337403 eV
energy without entropy = -63.15497037 energy(sigma->0) = -63.14723948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1532498E+00 (-0.1028100E+00)
number of electron 75.9999627 magnetization
augmentation part 11.2124792 magnetization
Broyden mixing:
rms(total) = 0.39940E+00 rms(broyden)= 0.39937E+00
rms(prec ) = 0.43287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
1.0728 1.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7663.93070945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47020670
PAW double counting = 8115.60785014 -8129.03974069
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1216.13857063
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99012424 eV
energy without entropy = -63.00172058 energy(sigma->0) = -62.99398969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6265055E-02 (-0.9745135E-02)
number of electron 75.9999627 magnetization
augmentation part 11.2185016 magnetization
Broyden mixing:
rms(total) = 0.13831E+00 rms(broyden)= 0.13830E+00
rms(prec ) = 0.15522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.3806 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7669.94527685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88690306
PAW double counting = 8911.05992072 -8923.70161574
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1211.32463006
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.98385918 eV
energy without entropy = -62.99545552 energy(sigma->0) = -62.98772463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7744106E-02 (-0.2160243E-02)
number of electron 75.9999627 magnetization
augmentation part 11.2121746 magnetization
Broyden mixing:
rms(total) = 0.33856E-01 rms(broyden)= 0.33843E-01
rms(prec ) = 0.41889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
2.4081 1.5459 1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7675.37009085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24035284
PAW double counting = 9336.36665135 -9348.63009758
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1206.63925873
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99160329 eV
energy without entropy = -63.00319963 energy(sigma->0) = -62.99546873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1128428E-02 (-0.5929468E-03)
number of electron 75.9999627 magnetization
augmentation part 11.2111126 magnetization
Broyden mixing:
rms(total) = 0.17189E-01 rms(broyden)= 0.17174E-01
rms(prec ) = 0.23290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
2.4685 1.7981 0.9570 0.9570 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7676.46013264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27829679
PAW double counting = 9302.49465340 -9314.73727319
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1205.60911577
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99273172 eV
energy without entropy = -63.00432806 energy(sigma->0) = -62.99659716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.8138561E-03 (-0.8044126E-04)
number of electron 75.9999627 magnetization
augmentation part 11.2118282 magnetization
Broyden mixing:
rms(total) = 0.77547E-02 rms(broyden)= 0.77515E-02
rms(prec ) = 0.13862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
2.5293 2.0576 1.0861 1.0861 0.9582 0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7676.85011037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28724175
PAW double counting = 9285.98143552 -9298.21452806
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1205.23842411
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99354557 eV
energy without entropy = -63.00514192 energy(sigma->0) = -62.99741102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1115972E-02 (-0.3602595E-04)
number of electron 75.9999627 magnetization
augmentation part 11.2121233 magnetization
Broyden mixing:
rms(total) = 0.31551E-02 rms(broyden)= 0.31518E-02
rms(prec ) = 0.84193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.6760 2.3834 1.4500 1.0041 1.0041 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7677.27645684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29374938
PAW double counting = 9266.57522388 -9278.80994565
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.81807201
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99466154 eV
energy without entropy = -63.00625789 energy(sigma->0) = -62.99852699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 871
total energy-change (2. order) :-0.1043164E-02 (-0.2111241E-04)
number of electron 75.9999627 magnetization
augmentation part 11.2119760 magnetization
Broyden mixing:
rms(total) = 0.35294E-02 rms(broyden)= 0.35284E-02
rms(prec ) = 0.59846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
2.9538 2.4359 1.9042 1.1099 1.1099 1.0133 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7677.64014542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29856118
PAW double counting = 9258.13540025 -9270.37363092
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.45672949
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99570471 eV
energy without entropy = -63.00730105 energy(sigma->0) = -62.99957016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.1024201E-02 (-0.2576037E-04)
number of electron 75.9999627 magnetization
augmentation part 11.2112354 magnetization
Broyden mixing:
rms(total) = 0.16761E-02 rms(broyden)= 0.16742E-02
rms(prec ) = 0.31304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
3.5928 2.4675 2.3681 1.4339 0.9183 1.0311 1.0311 0.9949 0.9949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7677.94351816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30283295
PAW double counting = 9264.22643312 -9276.46570323
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.15761329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99672891 eV
energy without entropy = -63.00832525 energy(sigma->0) = -63.00059436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.4835455E-03 (-0.5929313E-05)
number of electron 75.9999627 magnetization
augmentation part 11.2117254 magnetization
Broyden mixing:
rms(total) = 0.83032E-03 rms(broyden)= 0.82903E-03
rms(prec ) = 0.16900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
4.4353 2.6168 2.2285 1.3871 1.3871 1.0601 1.0601 0.9565 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.01458948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29954441
PAW double counting = 9267.35951955 -9279.59514708
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.08737955
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99721245 eV
energy without entropy = -63.00880880 energy(sigma->0) = -63.00107790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2430986E-03 (-0.1799524E-05)
number of electron 75.9999627 magnetization
augmentation part 11.2116105 magnetization
Broyden mixing:
rms(total) = 0.51514E-03 rms(broyden)= 0.51459E-03
rms(prec ) = 0.10542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7879
5.3268 2.6507 2.1558 2.0220 1.2124 1.2124 1.1296 1.1296 0.9276 0.9498
0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.08526831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30021836
PAW double counting = 9267.43775509 -9279.67479419
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.01620620
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99745555 eV
energy without entropy = -63.00905190 energy(sigma->0) = -63.00132100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1581634E-03 (-0.9248991E-06)
number of electron 75.9999627 magnetization
augmentation part 11.2116774 magnetization
Broyden mixing:
rms(total) = 0.27291E-03 rms(broyden)= 0.27277E-03
rms(prec ) = 0.59483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
6.4342 2.9444 2.4412 2.2167 1.5139 1.1331 1.1331 0.9475 0.9475 0.9060
1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.09151926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29942515
PAW double counting = 9267.80692107 -9280.04347987
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1204.00980049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99761372 eV
energy without entropy = -63.00921006 energy(sigma->0) = -63.00147916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1086829E-03 (-0.8496968E-06)
number of electron 75.9999627 magnetization
augmentation part 11.2116379 magnetization
Broyden mixing:
rms(total) = 0.20363E-03 rms(broyden)= 0.20348E-03
rms(prec ) = 0.32205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
6.9039 3.2597 2.5157 2.3022 1.7876 1.3086 1.3086 1.0274 1.0274 0.9591
0.9591 0.9301 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.10655372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29965917
PAW double counting = 9267.86788254 -9280.10479876
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1203.99475132
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99772240 eV
energy without entropy = -63.00931874 energy(sigma->0) = -63.00158785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3301960E-04 (-0.2139693E-06)
number of electron 75.9999627 magnetization
augmentation part 11.2116266 magnetization
Broyden mixing:
rms(total) = 0.97621E-04 rms(broyden)= 0.97506E-04
rms(prec ) = 0.16164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9889
7.4600 3.7128 2.6273 2.2257 2.0920 1.4904 1.1849 1.1849 0.9494 0.9494
1.0431 1.0431 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.10842945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29974825
PAW double counting = 9267.58887932 -9279.82593058
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1203.99286265
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99775542 eV
energy without entropy = -63.00935176 energy(sigma->0) = -63.00162087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.1628417E-04 (-0.1073079E-06)
number of electron 75.9999627 magnetization
augmentation part 11.2116316 magnetization
Broyden mixing:
rms(total) = 0.81015E-04 rms(broyden)= 0.80968E-04
rms(prec ) = 0.11243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.4684 3.8766 2.6071 2.1734 2.1734 1.1891 1.1891 1.3626 0.9598 0.9598
0.9197 1.1484 1.0831 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.10664909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29963322
PAW double counting = 9267.52753258 -9279.76443418
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1203.99469394
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99777170 eV
energy without entropy = -63.00936805 energy(sigma->0) = -63.00163715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 499
total energy-change (2. order) :-0.6441128E-05 (-0.3991163E-07)
number of electron 75.9999627 magnetization
augmentation part 11.2116316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2062.29673956
-Hartree energ DENC = -7678.10642893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29962214
PAW double counting = 9267.50982753 -9279.74672902
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1203.99490955
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.99777814 eV
energy without entropy = -63.00937449 energy(sigma->0) = -63.00164359
--------------------------------------------------------------------------------------------------------
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 -96.2052 2 -95.6587 3 -77.0489 4 -86.2068 5 -86.0447
6 -86.1894 7 -85.6155 8 -85.3870 9 -86.4866 10 -85.6073
11 -86.7352 12 -85.3712
E-fermi : -6.4304 XC(G=0): -2.1450 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.0097 2.00000
2 -30.7948 2.00000
3 -30.4919 2.00000
4 -30.1557 2.00000
5 -30.1276 2.00000
6 -30.0164 2.00000
7 -29.5982 2.00000
8 -29.5882 2.00000
9 -29.2830 2.00000
10 -20.2481 2.00000
11 -14.7853 2.00000
12 -14.1334 2.00000
13 -13.9314 2.00000
14 -13.3074 2.00000
15 -12.7493 2.00000
16 -12.4004 2.00000
17 -12.3585 2.00000
18 -12.0967 2.00000
19 -12.0403 2.00000
20 -11.5948 2.00000
21 -11.1816 2.00000
22 -11.0306 2.00000
23 -11.0021 2.00000
24 -10.7880 2.00000
25 -10.5395 2.00000
26 -10.4792 2.00000
27 -10.4543 2.00000
28 -10.4235 2.00000
29 -10.3428 2.00000
30 -10.2937 2.00000
31 -10.0074 2.00000
32 -9.9222 2.00000
33 -9.8585 2.00000
34 -9.4763 2.00000
35 -9.4414 2.00000
36 -9.3426 2.00000
37 -9.0696 2.00000
38 -6.5973 1.99685
39 -1.9801 -0.00000
40 -1.5756 -0.00000
41 -0.8364 0.00000
42 0.2728 0.00000
43 1.1371 0.00000
44 1.2604 0.00000
45 1.4405 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.0108 2.00000
2 -30.7962 2.00000
3 -30.4931 2.00000
4 -30.1572 2.00000
5 -30.1288 2.00000
6 -30.0176 2.00000
7 -29.5993 2.00000
8 -29.5898 2.00000
9 -29.2845 2.00000
10 -20.2484 2.00000
11 -14.7861 2.00000
12 -14.1341 2.00000
13 -13.9321 2.00000
14 -13.3082 2.00000
15 -12.7502 2.00000
16 -12.4013 2.00000
17 -12.3593 2.00000
18 -12.0977 2.00000
19 -12.0414 2.00000
20 -11.5958 2.00000
21 -11.1828 2.00000
22 -11.0321 2.00000
23 -11.0036 2.00000
24 -10.7892 2.00000
25 -10.5409 2.00000
26 -10.4806 2.00000
27 -10.4557 2.00000
28 -10.4247 2.00000
29 -10.3439 2.00000
30 -10.2951 2.00000
31 -10.0092 2.00000
32 -9.9238 2.00000
33 -9.8599 2.00000
34 -9.4777 2.00000
35 -9.4431 2.00000
36 -9.3443 2.00000
37 -9.0711 2.00000
38 -6.5991 2.00072
39 -1.9831 -0.00000
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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
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27.781 38.777 0.002 -0.001 -0.006 0.003 -0.002 -0.010
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-0.002 -0.002 -0.001 8.190 0.001 -0.002 15.293 0.003
-0.007 -0.010 0.004 0.001 8.189 0.007 0.003 15.291
total augmentation occupancy for first ion, spin component: 1
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0.233 -0.154 -0.293 -0.125 -2.075 0.125 0.050 0.738
------------------------ 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 -235.33380 3392.95243 -1095.32666 205.03525 -39.67210 -171.44450
Hartree 1657.84088 5089.71578 930.54844 115.54275 -46.06067 -147.41920
E(xc) -408.93426 -409.00701 -409.17936 0.37454 0.07381 -0.10388
Local -2500.33200 -9583.41930 -924.67203 -298.84734 101.62349 315.94739
n-local -303.09310 -308.68016 -305.81477 1.25025 3.15792 -0.44497
augment 149.86038 153.19809 150.94151 -2.56596 -1.94826 0.38410
Kinetic 1609.01914 1637.96885 1624.22216 -18.63669 -17.86509 2.58879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8941226 -7.1926759 -9.2020714 2.1528033 -0.6908922 -0.4922719
in kB -17.4543162 -11.5239423 -14.7433502 3.4491727 -1.1069319 -0.7887068
external PRESSURE = -14.5738696 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
-----------------------------------------------------------------------------------------------
0.460E+02 -.383E+02 0.445E+01 -.449E+02 0.389E+02 -.379E+01 -.113E+01 -.657E+00 -.582E+00 0.470E-04 0.645E-04 0.100E-03
0.135E+02 0.749E+02 -.121E+02 -.145E+02 -.779E+02 0.143E+02 0.134E+01 0.315E+01 -.225E+01 0.753E-04 -.115E-04 0.440E-04
-.282E+02 -.226E+02 -.175E+03 0.223E+02 0.956E+01 0.210E+03 0.620E+01 0.132E+02 -.351E+02 0.245E-04 0.104E-03 0.280E-03
0.579E+02 -.222E+03 0.339E+03 -.575E+02 0.250E+03 -.381E+03 -.481E+00 -.283E+02 0.422E+02 0.112E-03 -.222E-04 0.129E-03
-.125E+03 -.211E+03 -.333E+03 0.150E+03 0.236E+03 0.371E+03 -.242E+02 -.244E+02 -.381E+02 0.756E-04 0.497E-04 0.110E-03
0.409E+03 -.420E+02 -.109E+03 -.457E+03 0.314E+02 0.123E+03 0.480E+02 0.105E+02 -.141E+02 0.192E-03 -.764E-04 0.329E-04
0.308E+03 -.414E+02 -.267E+03 -.336E+03 0.764E+02 0.287E+03 0.273E+02 -.350E+02 -.197E+02 0.841E-04 0.115E-03 -.682E-04
0.728E+02 0.259E+03 -.282E+03 -.779E+02 -.298E+03 0.316E+03 0.450E+01 0.377E+02 -.330E+02 0.166E-03 -.117E-03 0.110E-03
-.516E+03 -.157E+03 0.801E+02 0.558E+03 0.172E+03 -.908E+02 -.416E+02 -.146E+02 0.108E+02 0.695E-03 0.270E-03 -.537E-04
0.207E+03 0.180E+03 0.363E+03 -.228E+03 -.189E+03 -.408E+03 0.213E+02 0.862E+01 0.447E+02 0.963E-04 0.498E-04 -.111E-04
-.150E+02 0.841E+02 0.445E+03 0.107E+02 -.106E+03 -.479E+03 0.406E+01 0.229E+02 0.340E+02 -.115E-03 -.289E-03 -.367E-03
-.425E+03 0.145E+03 -.411E+02 0.475E+03 -.143E+03 0.411E+02 -.493E+02 -.200E+01 -.209E+00 0.980E-05 0.682E-04 -.158E-05
-----------------------------------------------------------------------------------------------
0.404E+01 0.895E+01 0.113E+02 -.568E-13 0.568E-13 -.568E-13 -.401E+01 -.895E+01 -.113E+02 0.146E-02 0.205E-03 0.305E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.14880 7.59704 5.25569 -0.012715 -0.001478 0.082137
3.36696 3.23896 5.36540 0.407056 0.182629 -0.080732
4.22450 6.11413 5.22183 0.321369 0.158344 -0.200640
3.16054 8.46618 3.93565 -0.010653 -0.115113 -0.055752
3.88504 8.34816 6.42753 -0.044495 0.274785 0.204344
1.65990 7.26135 5.67769 0.272982 -0.123349 -0.192468
2.51759 4.42226 5.98946 -0.131510 0.078346 0.377744
3.18788 2.05025 6.36304 -0.552560 -1.047065 0.496957
5.46651 6.69205 4.83828 0.118841 0.137796 0.033649
2.71549 2.94634 3.95593 0.134403 -0.359007 -0.152597
3.95524 5.25318 4.09420 -0.330771 0.622581 -0.348931
4.95558 3.33762 5.34802 -0.171947 0.191530 -0.163711
-----------------------------------------------------------------------------------
total drift: 0.030397 0.003061 0.007167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.9977781434 eV
energy without entropy= -63.0093744878 energy(sigma->0) = -63.00164359
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.635 0.939 0.487 2.062
2 0.613 0.962 0.566 2.141
3 1.062 1.836 0.038 2.937
4 1.476 3.744 0.006 5.227
5 1.476 3.750 0.006 5.232
6 1.477 3.742 0.006 5.225
7 1.474 3.760 0.006 5.240
8 1.473 3.766 0.006 5.246
9 1.494 3.644 0.011 5.150
10 1.474 3.753 0.006 5.234
11 1.494 3.651 0.010 5.155
12 1.475 3.750 0.006 5.231
--------------------------------------------------
tot 15.62 37.30 1.16 54.08
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 177.700
User time (sec): 176.800
System time (sec): 0.900
Elapsed time (sec): 177.838
Maximum memory used (kb): 911236.
Average memory used (kb): N/A
Minor page faults: 173067
Major page faults: 0
Voluntary context switches: 2470