./iterations/neb0_image09_iter65_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 02:38:23
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 0.324 0.770 0.527- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.330 0.304 0.545- 12 1.57 10 1.58 8 1.59 7 1.59
3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82
4 0.320 0.852 0.392- 1 1.58
5 0.383 0.855 0.646- 1 1.58
6 0.179 0.718 0.562- 1 1.58
7 0.254 0.425 0.615- 2 1.59
8 0.298 0.172 0.627- 2 1.59
9 0.557 0.682 0.475- 3 1.43
10 0.277 0.285 0.397- 2 1.58
11 0.385 0.557 0.399- 3 1.45
12 0.485 0.328 0.545- 2 1.57
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)
0.323906440 0.769585280 0.527190860
0.329724670 0.303958910 0.544899640
0.433211870 0.624654470 0.517316960
0.320452390 0.851632420 0.392204070
0.382981360 0.854822430 0.646252800
0.178754960 0.718362510 0.562266360
0.253879810 0.424685430 0.614871510
0.298415990 0.172002380 0.627211280
0.556704240 0.682352100 0.474795910
0.276559040 0.285396820 0.397005310
0.384659490 0.557370120 0.398518810
0.485153470 0.327928910 0.544737210
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)
0.32390644 0.76958528 0.52719086
0.32972467 0.30395891 0.54489964
0.43321187 0.62465447 0.51731696
0.32045239 0.85163242 0.39220407
0.38298136 0.85482243 0.64625280
0.17875496 0.71836251 0.56226636
0.25387981 0.42468543 0.61487151
0.29841599 0.17200238 0.62721128
0.55670424 0.68235210 0.47479591
0.27655904 0.28539682 0.39700531
0.38465949 0.55737012 0.39851881
0.48515347 0.32792891 0.54473721
position of ions in cartesian coordinates (Angst):
3.23906440 7.69585280 5.27190860
3.29724670 3.03958910 5.44899640
4.33211870 6.24654470 5.17316960
3.20452390 8.51632420 3.92204070
3.82981360 8.54822430 6.46252800
1.78754960 7.18362510 5.62266360
2.53879810 4.24685430 6.14871510
2.98415990 1.72002380 6.27211280
5.56704240 6.82352100 4.74795910
2.76559040 2.85396820 3.97005310
3.84659490 5.57370120 3.98518810
4.85153470 3.27928910 5.44737210
--------------------------------------------------------------------------------------------------------
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 2266
Maximum index for augmentation-charges 4067 (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) : 0.7983599E+03 (-0.2596913E+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 = 1888.17708741
-Hartree energ DENC = -7380.78406644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62263116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01903356
eigenvalues EBANDS = -457.45062911
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.35985812 eV
energy without entropy = 798.37889168 energy(sigma->0) = 798.36620264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6963594E+03 (-0.6790642E+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 = 1888.17708741
-Hartree energ DENC = -7380.78406644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62263116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00185841
eigenvalues EBANDS = -1153.83091537
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.00046382 eV
energy without entropy = 101.99860541 energy(sigma->0) = 101.99984435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1655683E+03 (-0.1652450E+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 = 1888.17708741
-Hartree energ DENC = -7380.78406644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62263116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01130032
eigenvalues EBANDS = -1319.40864806
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.56782696 eV
energy without entropy = -63.57912728 energy(sigma->0) = -63.57159373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4557836E+01 (-0.4541669E+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 = 1888.17708741
-Hartree energ DENC = -7380.78406644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62263116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161990
eigenvalues EBANDS = -1323.96680321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.12566253 eV
energy without entropy = -68.13728242 energy(sigma->0) = -68.12953582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 931
total energy-change (2. order) :-0.5872401E-01 (-0.5854498E-01)
number of electron 75.9999745 magnetization
augmentation part 12.0584056 magnetization
Broyden mixing:
rms(total) = 0.19835E+01 rms(broyden)= 0.19791E+01
rms(prec ) = 0.22685E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7380.78406644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62263116
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1324.02550372
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.18438653 eV
energy without entropy = -68.19598293 energy(sigma->0) = -68.18825200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4569449E+01 (-0.1879965E+01)
number of electron 75.9999758 magnetization
augmentation part 11.2306071 magnetization
Broyden mixing:
rms(total) = 0.10943E+01 rms(broyden)= 0.10936E+01
rms(prec ) = 0.11441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7479.95551447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21815899
PAW double counting = 6581.61408294 -6596.34776020
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1224.06509226
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.61493737 eV
energy without entropy = -63.62653381 energy(sigma->0) = -63.61880285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1454872E+00 (-0.9189700E-01)
number of electron 75.9999759 magnetization
augmentation part 11.2017915 magnetization
Broyden mixing:
rms(total) = 0.39821E+00 rms(broyden)= 0.39818E+00
rms(prec ) = 0.43078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
1.0603 1.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7491.99011594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08619651
PAW double counting = 8098.64713416 -8112.02275091
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1214.11110157
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.46945013 eV
energy without entropy = -63.48104655 energy(sigma->0) = -63.47331560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.3550538E-03 (-0.8820805E-02)
number of electron 75.9999760 magnetization
augmentation part 11.2033170 magnetization
Broyden mixing:
rms(total) = 0.13559E+00 rms(broyden)= 0.13558E+00
rms(prec ) = 0.15108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3689 1.0739 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7498.60674772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53452312
PAW double counting = 8901.89815383 -8914.49304913
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.72316277
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.46909508 eV
energy without entropy = -63.48069148 energy(sigma->0) = -63.47296054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1087742E-01 (-0.1725753E-02)
number of electron 75.9999760 magnetization
augmentation part 11.1993396 magnetization
Broyden mixing:
rms(total) = 0.31672E-01 rms(broyden)= 0.31660E-01
rms(prec ) = 0.37579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.4328 1.6725 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7503.95815000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87075925
PAW double counting = 9312.32169778 -9324.52752432
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1204.10794281
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47997250 eV
energy without entropy = -63.49156891 energy(sigma->0) = -63.48383797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2109361E-02 (-0.4280058E-03)
number of electron 75.9999760 magnetization
augmentation part 11.1974104 magnetization
Broyden mixing:
rms(total) = 0.14830E-01 rms(broyden)= 0.14819E-01
rms(prec ) = 0.18763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
2.4764 1.8296 0.9785 0.9785 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7505.43820964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92306677
PAW double counting = 9279.99106045 -9292.17262062
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.70656642
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48208186 eV
energy without entropy = -63.49367828 energy(sigma->0) = -63.48594733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9228994E-03 (-0.5282191E-04)
number of electron 75.9999760 magnetization
augmentation part 11.1981743 magnetization
Broyden mixing:
rms(total) = 0.70007E-02 rms(broyden)= 0.69980E-02
rms(prec ) = 0.10687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.5363 2.1166 1.1627 1.1627 1.0044 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7505.75581594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92585738
PAW double counting = 9263.67522590 -9275.84988597
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1202.39957373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48300476 eV
energy without entropy = -63.49460117 energy(sigma->0) = -63.48687023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1327375E-02 (-0.2952245E-04)
number of electron 75.9999760 magnetization
augmentation part 11.1987104 magnetization
Broyden mixing:
rms(total) = 0.30621E-02 rms(broyden)= 0.30595E-02
rms(prec ) = 0.60834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.7578 2.4080 1.4898 0.9916 0.9916 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7506.26768845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93139857
PAW double counting = 9242.02847757 -9254.20364863
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.89405880
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48433213 eV
energy without entropy = -63.49592855 energy(sigma->0) = -63.48819761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.8676333E-03 (-0.1229388E-04)
number of electron 75.9999760 magnetization
augmentation part 11.1982263 magnetization
Broyden mixing:
rms(total) = 0.28654E-02 rms(broyden)= 0.28647E-02
rms(prec ) = 0.43035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
2.8349 2.3828 2.0559 1.1264 1.1264 1.0506 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7506.72664066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93965491
PAW double counting = 9235.91489348 -9248.09310190
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.44119321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48519977 eV
energy without entropy = -63.49679618 energy(sigma->0) = -63.48906524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.6346227E-03 (-0.7573981E-05)
number of electron 75.9999760 magnetization
augmentation part 11.1976878 magnetization
Broyden mixing:
rms(total) = 0.11680E-02 rms(broyden)= 0.11673E-02
rms(prec ) = 0.22773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
3.2550 2.5211 2.2485 1.3913 1.0325 1.0325 0.8906 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.07390496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94448609
PAW double counting = 9242.55203518 -9254.73017799
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1201.09946032
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48583439 eV
energy without entropy = -63.49743080 energy(sigma->0) = -63.48969986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.2683114E-03 (-0.2214728E-05)
number of electron 75.9999760 magnetization
augmentation part 11.1979763 magnetization
Broyden mixing:
rms(total) = 0.53554E-03 rms(broyden)= 0.53485E-03
rms(prec ) = 0.12631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
4.2357 2.6801 2.2276 1.7262 1.0701 1.0701 1.1181 0.9595 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.21745552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94289399
PAW double counting = 9243.63473039 -9255.81051777
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.95694140
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48610270 eV
energy without entropy = -63.49769912 energy(sigma->0) = -63.48996817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1912239E-03 (-0.1436470E-05)
number of electron 75.9999760 magnetization
augmentation part 11.1980587 magnetization
Broyden mixing:
rms(total) = 0.38707E-03 rms(broyden)= 0.38666E-03
rms(prec ) = 0.75281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
5.0701 2.7343 2.4185 1.8585 1.3019 1.3019 1.0714 1.0714 0.9467 0.9467
0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.34395171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94307822
PAW double counting = 9243.98713374 -9256.16289588
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.83084592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48629393 eV
energy without entropy = -63.49789034 energy(sigma->0) = -63.49015940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1166399E-03 (-0.6599180E-06)
number of electron 75.9999760 magnetization
augmentation part 11.1979773 magnetization
Broyden mixing:
rms(total) = 0.23618E-03 rms(broyden)= 0.23606E-03
rms(prec ) = 0.41371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8823
6.0368 2.9661 2.5102 2.1067 1.7044 1.1072 1.1072 0.9321 0.9321 1.1884
0.9470 1.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.41143802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94437540
PAW double counting = 9244.17011472 -9256.34634358
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.76430670
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48641057 eV
energy without entropy = -63.49800698 energy(sigma->0) = -63.49027604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.5343394E-04 (-0.2938799E-06)
number of electron 75.9999760 magnetization
augmentation part 11.1979793 magnetization
Broyden mixing:
rms(total) = 0.10754E-03 rms(broyden)= 0.10748E-03
rms(prec ) = 0.20754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9287
6.5803 3.2298 2.6273 2.3821 1.6789 1.2960 1.2960 0.9409 0.9409 1.0715
1.0715 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.43041875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94425456
PAW double counting = 9243.65143898 -9255.82763941
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.74528699
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48646400 eV
energy without entropy = -63.49806041 energy(sigma->0) = -63.49032947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2745714E-04 (-0.1548282E-06)
number of electron 75.9999760 magnetization
augmentation part 11.1980119 magnetization
Broyden mixing:
rms(total) = 0.10991E-03 rms(broyden)= 0.10987E-03
rms(prec ) = 0.14543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9625
7.1280 3.7311 2.7051 2.3431 1.9250 1.5028 1.1137 1.1137 1.1014 1.1014
0.9345 0.9345 0.9675 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.43058258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94390334
PAW double counting = 9243.35799213 -9255.53400078
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.74499117
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48649146 eV
energy without entropy = -63.49808787 energy(sigma->0) = -63.49035693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.8433787E-05 (-0.4543877E-07)
number of electron 75.9999760 magnetization
augmentation part 11.1980119 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1888.17708741
-Hartree energ DENC = -7507.43493286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94400711
PAW double counting = 9243.47967824 -9255.65569543
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1200.74074456
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48649989 eV
energy without entropy = -63.49809630 energy(sigma->0) = -63.49036536
--------------------------------------------------------------------------------------------------------
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 -96.0354 2 -95.7996 3 -76.7954 4 -86.0636 5 -86.0524
6 -86.0449 7 -85.6840 8 -85.6410 9 -86.3293 10 -85.6530
11 -86.3216 12 -85.7050
E-fermi : -6.2735 XC(G=0): -2.1662 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6389 2.00000
2 -30.6828 2.00000
3 -30.5484 2.00000
4 -30.0474 2.00000
5 -30.0237 2.00000
6 -29.8105 2.00000
7 -29.6990 2.00000
8 -29.6434 2.00000
9 -29.6035 2.00000
10 -20.0311 2.00000
11 -14.5249 2.00000
12 -14.0157 2.00000
13 -13.8638 2.00000
14 -13.0431 2.00000
15 -12.4890 2.00000
16 -12.3130 2.00000
17 -12.2028 2.00000
18 -12.1465 2.00000
19 -12.1164 2.00000
20 -11.7705 2.00000
21 -10.9887 2.00000
22 -10.9358 2.00000
23 -10.9031 2.00000
24 -10.6851 2.00000
25 -10.6358 2.00000
26 -10.5053 2.00000
27 -10.5009 2.00000
28 -10.4501 2.00000
29 -10.4219 2.00000
30 -10.2935 2.00000
31 -9.9022 2.00000
32 -9.7996 2.00000
33 -9.6644 2.00000
34 -9.5666 2.00000
35 -9.5247 2.00000
36 -9.5073 2.00000
37 -9.3945 2.00000
38 -6.4404 1.99664
39 -1.7882 -0.00000
40 -1.4290 -0.00000
41 -0.7455 0.00000
42 0.3181 0.00000
43 1.1973 0.00000
44 1.3555 0.00000
45 1.4613 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6397 2.00000
2 -30.6841 2.00000
3 -30.5496 2.00000
4 -30.0488 2.00000
5 -30.0251 2.00000
6 -29.8121 2.00000
7 -29.7004 2.00000
8 -29.6446 2.00000
9 -29.6049 2.00000
10 -20.0314 2.00000
11 -14.5256 2.00000
12 -14.0165 2.00000
13 -13.8647 2.00000
14 -13.0441 2.00000
15 -12.4900 2.00000
16 -12.3140 2.00000
17 -12.2038 2.00000
18 -12.1475 2.00000
19 -12.1175 2.00000
20 -11.7714 2.00000
21 -10.9899 2.00000
22 -10.9372 2.00000
23 -10.9042 2.00000
24 -10.6863 2.00000
25 -10.6368 2.00000
26 -10.5065 2.00000
27 -10.5023 2.00000
28 -10.4515 2.00000
29 -10.4231 2.00000
30 -10.2948 2.00000
31 -9.9038 2.00000
32 -9.8015 2.00000
33 -9.6660 2.00000
34 -9.5683 2.00000
35 -9.5264 2.00000
36 -9.5088 2.00000
37 -9.3960 2.00000
38 -6.4418 1.99984
39 -1.7914 -0.00000
40 -1.4432 -0.00000
41 -0.6869 0.00000
42 0.3459 0.00000
43 0.7489 0.00000
44 1.4861 0.00000
45 1.5772 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6397 2.00000
2 -30.6841 2.00000
3 -30.5497 2.00000
4 -30.0486 2.00000
5 -30.0248 2.00000
6 -29.8128 2.00000
7 -29.7002 2.00000
8 -29.6447 2.00000
9 -29.6048 2.00000
10 -20.0314 2.00000
11 -14.5255 2.00000
12 -14.0161 2.00000
13 -13.8654 2.00000
14 -13.0445 2.00000
15 -12.5017 2.00000
16 -12.3127 2.00000
17 -12.1766 2.00000
18 -12.1464 2.00000
19 -12.1175 2.00000
20 -11.7902 2.00000
21 -10.9708 2.00000
22 -10.9449 2.00000
23 -10.9005 2.00000
24 -10.6857 2.00000
25 -10.6319 2.00000
26 -10.5211 2.00000
27 -10.5058 2.00000
28 -10.4872 2.00000
29 -10.4026 2.00000
30 -10.2918 2.00000
31 -9.9048 2.00000
32 -9.7960 2.00000
33 -9.6483 2.00000
34 -9.5677 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.888 27.756 0.004 0.001 -0.003 0.008 0.001 -0.007
27.756 38.743 0.006 0.001 -0.005 0.012 0.002 -0.009
0.004 0.006 4.385 -0.000 0.002 8.182 -0.001 0.004
0.001 0.001 -0.000 4.387 0.000 -0.001 8.187 0.001
-0.003 -0.005 0.002 0.000 4.386 0.004 0.001 8.184
0.008 0.012 8.182 -0.001 0.004 15.279 -0.001 0.007
0.001 0.002 -0.001 8.187 0.001 -0.001 15.287 0.002
-0.007 -0.009 0.004 0.001 8.184 0.007 0.002 15.282
total augmentation occupancy for first ion, spin component: 1
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1.154 -0.806 5.293 -0.267 0.786 -1.713 0.114 -0.357
0.336 -0.225 -0.267 6.453 0.254 0.115 -2.227 -0.108
-0.916 0.641 0.786 0.254 5.882 -0.358 -0.108 -1.968
-0.469 0.303 -1.713 0.115 -0.358 0.587 -0.045 0.151
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0.369 -0.238 -0.357 -0.108 -1.968 0.151 0.043 0.694
------------------------ 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 -446.00011 3392.66162 -1058.48919 231.71021 13.47553 -159.44906
Hartree 1467.54508 5100.13278 939.76233 115.42365 -23.66761 -144.32993
E(xc) -408.68159 -408.89683 -408.81174 0.37701 0.13771 -0.00005
Local -2099.77846 -9599.40699 -965.68224 -320.35721 24.82478 303.58919
n-local -303.23771 -308.54787 -304.72812 2.86542 3.17966 -0.56742
augment 149.96276 153.55765 150.25297 -3.39061 -1.69286 0.02125
Kinetic 1609.88823 1640.16407 1616.75651 -25.91853 -16.31794 0.61011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2231544 -10.2569414 -10.8608326 0.7099486 -0.0607356 -0.1259051
in kB -16.3793062 -16.4334389 -17.4009797 1.1374635 -0.0973092 -0.2017223
external PRESSURE = -16.7379083 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
-----------------------------------------------------------------------------------------------
0.262E+02 -.392E+02 -.181E+02 -.255E+02 0.383E+02 0.180E+02 -.754E+00 0.898E+00 0.640E-01 0.151E-03 -.673E-04 -.597E-04
0.174E+02 0.577E+02 -.232E+02 -.172E+02 -.582E+02 0.233E+02 -.542E+00 0.525E+00 0.994E-02 0.123E-03 0.509E-04 -.239E-03
-.648E+02 0.300E+02 -.191E+03 0.620E+02 -.476E+02 0.224E+03 0.282E+01 0.177E+02 -.338E+02 0.452E-04 0.179E-03 0.214E-03
0.624E+02 -.216E+03 0.343E+03 -.636E+02 0.242E+03 -.386E+03 0.124E+01 -.262E+02 0.435E+02 0.108E-03 0.563E-04 0.225E-03
-.112E+03 -.178E+03 -.330E+03 0.131E+03 0.206E+03 0.368E+03 -.190E+02 -.276E+02 -.385E+02 -.184E-04 -.344E-03 -.387E-03
0.410E+03 -.566E+01 -.108E+03 -.457E+03 -.110E+02 0.120E+03 0.470E+02 0.166E+02 -.114E+02 0.448E-03 0.119E-03 -.109E-03
0.258E+03 -.658E+02 -.268E+03 -.281E+03 0.103E+03 0.290E+03 0.239E+02 -.374E+02 -.220E+02 0.178E-03 -.139E-03 -.374E-03
0.996E+02 0.213E+03 -.234E+03 -.109E+03 -.254E+03 0.260E+03 0.973E+01 0.411E+02 -.261E+02 0.158E-03 0.197E-03 -.304E-03
-.508E+03 -.128E+03 0.846E+02 0.549E+03 0.142E+03 -.968E+02 -.403E+02 -.141E+02 0.122E+02 0.483E-03 0.144E-03 0.183E-04
0.172E+03 0.125E+03 0.365E+03 -.188E+03 -.130E+03 -.412E+03 0.168E+02 0.571E+01 0.471E+02 0.103E-03 -.774E-04 -.122E-05
0.433E+02 0.124E+03 0.425E+03 -.546E+02 -.145E+03 -.459E+03 0.113E+02 0.210E+02 0.341E+02 -.665E-04 -.915E-04 -.554E-04
-.404E+03 0.934E+02 -.508E+02 0.454E+03 -.853E+02 0.507E+02 -.505E+02 -.812E+01 0.106E+00 -.658E-04 0.615E-05 -.158E-03
-----------------------------------------------------------------------------------------------
-.177E+01 0.977E+01 -.525E+01 0.000E+00 -.142E-13 0.782E-13 0.178E+01 -.976E+01 0.524E+01 0.165E-02 0.318E-04 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23906 7.69585 5.27191 -0.041977 0.025284 0.016371
3.29725 3.03959 5.44900 -0.380716 -0.048098 0.094034
4.33212 6.24654 5.17317 -0.019976 0.048853 -0.092642
3.20452 8.51632 3.92204 0.040575 0.041629 0.012220
3.82981 8.54822 6.46253 -0.011940 0.066242 -0.004775
1.78755 7.18363 5.62266 0.023546 -0.023854 -0.005950
2.53880 4.24685 6.14872 0.034682 -0.178019 -0.022571
2.98416 1.72002 6.27211 0.013071 -0.006916 -0.035754
5.56704 6.82352 4.74796 0.035594 0.004553 -0.022865
2.76559 2.85397 3.97005 0.010378 -0.007067 0.037620
3.84659 5.57370 3.98519 0.036906 0.089580 0.011039
4.85153 3.27929 5.44737 0.259857 -0.012187 0.013274
-----------------------------------------------------------------------------------
total drift: 0.005807 0.005956 -0.009915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4864998901 eV
energy without entropy= -63.4980963040 energy(sigma->0) = -63.49036536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.946 0.492 2.076
2 0.613 0.958 0.559 2.130
3 1.064 1.833 0.038 2.935
4 1.476 3.746 0.006 5.228
5 1.476 3.747 0.006 5.229
6 1.476 3.747 0.006 5.229
7 1.474 3.751 0.006 5.231
8 1.474 3.751 0.006 5.231
9 1.494 3.643 0.011 5.148
10 1.475 3.750 0.006 5.231
11 1.494 3.643 0.010 5.147
12 1.475 3.754 0.006 5.235
--------------------------------------------------
tot 15.63 37.27 1.15 54.05
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): 173.226
User time (sec): 172.422
System time (sec): 0.804
Elapsed time (sec): 173.412
Maximum memory used (kb): 909864.
Average memory used (kb): N/A
Minor page faults: 162057
Major page faults: 0
Voluntary context switches: 2075