./iterations/neb0_image01_iter68_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 02:48:45
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 0.300 0.749 0.545- 6 1.58 5 1.58 4 1.58 3 1.72
2 0.286 0.428 0.540- 8 1.58 7 1.59 10 1.59 3 1.73
3 0.353 0.587 0.530- 9 1.44 1 1.72 2 1.73
4 0.316 0.825 0.407- 1 1.58
5 0.384 0.827 0.654- 1 1.58
6 0.147 0.745 0.588- 1 1.58
7 0.145 0.451 0.609- 2 1.59
8 0.376 0.331 0.627- 2 1.58
9 0.491 0.592 0.486- 3 1.44
10 0.261 0.360 0.399- 2 1.59
11 0.531 0.344 0.384- 12 1.42
12 0.635 0.333 0.479- 11 1.42
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)
0.299636510 0.749382690 0.544942390
0.285800430 0.428061440 0.539886850
0.353430870 0.586514260 0.530342600
0.315620880 0.825206350 0.406956100
0.384397550 0.827124830 0.653541330
0.147472840 0.744748560 0.587904840
0.144875060 0.451349700 0.609125540
0.375939380 0.331415490 0.627167000
0.490598880 0.591990820 0.485838590
0.260719470 0.359789400 0.398569290
0.530560480 0.344097790 0.383681390
0.635351400 0.333070450 0.479314810
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)
0.29963651 0.74938269 0.54494239
0.28580043 0.42806144 0.53988685
0.35343087 0.58651426 0.53034260
0.31562088 0.82520635 0.40695610
0.38439755 0.82712483 0.65354133
0.14747284 0.74474856 0.58790484
0.14487506 0.45134970 0.60912554
0.37593938 0.33141549 0.62716700
0.49059888 0.59199082 0.48583859
0.26071947 0.35978940 0.39856929
0.53056048 0.34409779 0.38368139
0.63535140 0.33307045 0.47931481
position of ions in cartesian coordinates (Angst):
2.99636510 7.49382690 5.44942390
2.85800430 4.28061440 5.39886850
3.53430870 5.86514260 5.30342600
3.15620880 8.25206350 4.06956100
3.84397550 8.27124830 6.53541330
1.47472840 7.44748560 5.87904840
1.44875060 4.51349700 6.09125540
3.75939380 3.31415490 6.27167000
4.90598880 5.91990820 4.85838590
2.60719470 3.59789400 3.98569290
5.30560480 3.44097790 3.83681390
6.35351400 3.33070450 4.79314810
--------------------------------------------------------------------------------------------------------
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 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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 2287
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8041917E+03 (-0.2578435E+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 = 1626.32748298
-Hartree energ DENC = -7128.03451247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43589085
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00174694
eigenvalues EBANDS = -442.34931631
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.19166677 eV
energy without entropy = 804.19341371 energy(sigma->0) = 804.19224908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6964506E+03 (-0.6801403E+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 = 1626.32748298
-Hartree energ DENC = -7128.03451247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43589085
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00165540
eigenvalues EBANDS = -1138.80334617
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.74103925 eV
energy without entropy = 107.73938385 energy(sigma->0) = 107.74048745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1676510E+03 (-0.1672139E+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 = 1626.32748298
-Hartree energ DENC = -7128.03451247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43589085
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00665510
eigenvalues EBANDS = -1306.45936512
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.90998000 eV
energy without entropy = -59.91663510 energy(sigma->0) = -59.91219836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5097853E+01 (-0.5079024E+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 = 1626.32748298
-Hartree energ DENC = -7128.03451247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43589085
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02594465
eigenvalues EBANDS = -1311.57650750
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.00783283 eV
energy without entropy = -65.03377748 energy(sigma->0) = -65.01648105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6278005E-01 (-0.6259641E-01)
number of electron 75.9999851 magnetization
augmentation part 11.8907877 magnetization
Broyden mixing:
rms(total) = 0.20640E+01 rms(broyden)= 0.20548E+01
rms(prec ) = 0.23471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7128.03451247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43589085
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02593378
eigenvalues EBANDS = -1311.63927668
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.07061288 eV
energy without entropy = -65.09654666 energy(sigma->0) = -65.07925748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5086156E+01 (-0.1762784E+01)
number of electron 75.9999860 magnetization
augmentation part 11.2028486 magnetization
Broyden mixing:
rms(total) = 0.10995E+01 rms(broyden)= 0.10988E+01
rms(prec ) = 0.11614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
1.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7215.91011956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34916444
PAW double counting = 6529.35013151 -6543.48707926
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1222.35813690
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98445673 eV
energy without entropy = -59.99605301 energy(sigma->0) = -59.98832215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2906234E+00 (-0.1063710E+00)
number of electron 75.9999859 magnetization
augmentation part 11.1565410 magnetization
Broyden mixing:
rms(total) = 0.41772E+00 rms(broyden)= 0.41765E+00
rms(prec ) = 0.45145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
1.0746 1.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7230.65188624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40539535
PAW double counting = 8062.05203421 -8075.15263453
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1209.41832530
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69383335 eV
energy without entropy = -59.70542975 energy(sigma->0) = -59.69769882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1079454E-01 (-0.1618295E-01)
number of electron 75.9999859 magnetization
augmentation part 11.1571971 magnetization
Broyden mixing:
rms(total) = 0.13082E+00 rms(broyden)= 0.13079E+00
rms(prec ) = 0.14679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.3328 1.1361 1.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7237.69415352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87795942
PAW double counting = 8886.59278921 -8899.06366329
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1203.46755379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68303881 eV
energy without entropy = -59.69463520 energy(sigma->0) = -59.68690427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7950553E-02 (-0.2424223E-02)
number of electron 75.9999860 magnetization
augmentation part 11.1584361 magnetization
Broyden mixing:
rms(total) = 0.35186E-01 rms(broyden)= 0.35109E-01
rms(prec ) = 0.42089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
2.4042 1.4491 1.0218 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7242.10076027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14299634
PAW double counting = 9172.45204791 -9184.66354574
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.59331077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69098936 eV
energy without entropy = -59.70258576 energy(sigma->0) = -59.69485483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1550268E-02 (-0.4743212E-03)
number of electron 75.9999860 magnetization
augmentation part 11.1563559 magnetization
Broyden mixing:
rms(total) = 0.19636E-01 rms(broyden)= 0.19633E-01
rms(prec ) = 0.24510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.4190 1.7781 1.0086 1.0086 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7243.26039551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19049594
PAW double counting = 9162.91423815 -9175.10756763
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1198.50089375
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69253963 eV
energy without entropy = -59.70413603 energy(sigma->0) = -59.69640510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1650837E-02 (-0.1792860E-03)
number of electron 75.9999860 magnetization
augmentation part 11.1561662 magnetization
Broyden mixing:
rms(total) = 0.73860E-02 rms(broyden)= 0.73703E-02
rms(prec ) = 0.11672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.3233 2.3233 1.1867 1.0235 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7244.03086136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20785870
PAW double counting = 9135.38441864 -9147.56983322
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.75735640
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69419047 eV
energy without entropy = -59.70578687 energy(sigma->0) = -59.69805593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1337354E-02 (-0.3654532E-04)
number of electron 75.9999860 magnetization
augmentation part 11.1561648 magnetization
Broyden mixing:
rms(total) = 0.27547E-02 rms(broyden)= 0.27503E-02
rms(prec ) = 0.63739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.8422 2.4521 1.4626 1.1250 0.9991 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7244.61809118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22044132
PAW double counting = 9121.94599821 -9134.12972452
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.18573482
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69552782 eV
energy without entropy = -59.70712422 energy(sigma->0) = -59.69939329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1153132E-02 (-0.1265700E-04)
number of electron 75.9999860 magnetization
augmentation part 11.1559059 magnetization
Broyden mixing:
rms(total) = 0.22229E-02 rms(broyden)= 0.22222E-02
rms(prec ) = 0.41791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
2.7356 2.3427 1.8948 1.1586 1.0164 1.0164 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.14897575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23054143
PAW double counting = 9116.05440100 -9128.23752700
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.66670380
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69668095 eV
energy without entropy = -59.70827735 energy(sigma->0) = -59.70054642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.6856643E-03 (-0.5084488E-05)
number of electron 75.9999860 magnetization
augmentation part 11.1558371 magnetization
Broyden mixing:
rms(total) = 0.95835E-03 rms(broyden)= 0.95772E-03
rms(prec ) = 0.26061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
3.0594 2.3852 2.2956 1.3371 0.9648 0.9648 1.0795 1.0795 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.39535320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23287320
PAW double counting = 9120.54080347 -9132.72331621
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.42395705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69736662 eV
energy without entropy = -59.70896302 energy(sigma->0) = -59.70123208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5660403E-03 (-0.5397572E-05)
number of electron 75.9999860 magnetization
augmentation part 11.1559176 magnetization
Broyden mixing:
rms(total) = 0.67321E-03 rms(broyden)= 0.67222E-03
rms(prec ) = 0.13868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
3.9946 2.5972 2.2457 1.7444 0.9600 0.9600 1.0903 1.0903 1.0233 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.69597774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23472055
PAW double counting = 9121.16147889 -9133.34326909
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.12646843
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69793266 eV
energy without entropy = -59.70952906 energy(sigma->0) = -59.70179813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1476126E-03 (-0.1382470E-05)
number of electron 75.9999860 magnetization
augmentation part 11.1559123 magnetization
Broyden mixing:
rms(total) = 0.38186E-03 rms(broyden)= 0.38137E-03
rms(prec ) = 0.84811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
4.9324 2.8877 2.4298 1.8403 0.9589 0.9589 1.1626 1.1626 1.1026 0.9706
0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.80431035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23516249
PAW double counting = 9121.20364361 -9133.38560220
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.01855699
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69808027 eV
energy without entropy = -59.70967667 energy(sigma->0) = -59.70194574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1196513E-03 (-0.8116237E-06)
number of electron 75.9999860 magnetization
augmentation part 11.1558740 magnetization
Broyden mixing:
rms(total) = 0.34152E-03 rms(broyden)= 0.34137E-03
rms(prec ) = 0.54590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7780
5.6239 2.7706 2.4053 2.0208 1.3746 1.3746 0.9582 0.9582 1.0304 1.0304
0.9688 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.85457971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23535080
PAW double counting = 9122.10865052 -9134.29084785
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.96835685
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69819992 eV
energy without entropy = -59.70979633 energy(sigma->0) = -59.70206539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.6441424E-04 (-0.3096573E-06)
number of electron 75.9999860 magnetization
augmentation part 11.1558677 magnetization
Broyden mixing:
rms(total) = 0.11373E-03 rms(broyden)= 0.11367E-03
rms(prec ) = 0.27554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
6.9280 3.5213 2.7068 2.4585 1.7387 0.9577 0.9577 1.2083 1.2083 1.0881
0.9829 0.9829 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.87103594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23542224
PAW double counting = 9121.28085669 -9133.46318134
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.95190916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69826434 eV
energy without entropy = -59.70986074 energy(sigma->0) = -59.70212980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4425825E-04 (-0.2957947E-06)
number of electron 75.9999860 magnetization
augmentation part 11.1558774 magnetization
Broyden mixing:
rms(total) = 0.11217E-03 rms(broyden)= 0.11213E-03
rms(prec ) = 0.15014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
6.9626 3.5707 2.6160 2.3892 1.8468 1.2381 1.2381 0.9602 0.9602 1.0655
1.0655 1.0198 0.8682 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.87729874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23520221
PAW double counting = 9121.02126774 -9133.20352339
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.94553958
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69830859 eV
energy without entropy = -59.70990500 energy(sigma->0) = -59.70217406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7603469E-05 (-0.5486973E-07)
number of electron 75.9999860 magnetization
augmentation part 11.1558774 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1626.32748298
-Hartree energ DENC = -7245.87851487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23522625
PAW double counting = 9121.25028922 -9133.43250421
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.94439576
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69831620 eV
energy without entropy = -59.70991260 energy(sigma->0) = -59.70218167
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6516 2 -95.7329 3 -75.1230 4 -85.6646 5 -85.6689
6 -85.8218 7 -85.7859 8 -85.7363 9 -86.1825 10 -85.7080
11 -87.3224 12 -87.2178
E-fermi : -6.4289 XC(G=0): -2.2065 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0795 2.00000
2 -30.6239 2.00000
3 -30.3772 2.00000
4 -30.3294 2.00000
5 -29.7587 2.00000
6 -29.7240 2.00000
7 -29.6688 2.00000
8 -29.6293 2.00000
9 -26.9318 2.00000
10 -20.6878 2.00000
11 -14.7246 2.00000
12 -14.5787 2.00000
13 -13.9496 2.00000
14 -12.9881 2.00000
15 -12.6174 2.00000
16 -12.1688 2.00000
17 -12.0989 2.00000
18 -12.0102 2.00000
19 -11.9791 2.00000
20 -11.8990 2.00000
21 -11.8316 2.00000
22 -10.9403 2.00000
23 -10.7609 2.00000
24 -10.6529 2.00000
25 -10.6321 2.00000
26 -10.6075 2.00000
27 -10.5748 2.00000
28 -10.4793 2.00000
29 -10.1860 2.00000
30 -9.9963 2.00000
31 -9.8873 2.00000
32 -9.8617 2.00000
33 -9.6069 2.00000
34 -9.5650 2.00000
35 -8.7656 2.00000
36 -8.6043 2.00000
37 -8.5616 2.00000
38 -6.5965 1.99818
39 -5.2532 -0.00000
40 -2.3841 -0.00000
41 -0.6259 0.00000
42 0.7986 0.00000
43 1.0444 0.00000
44 1.3573 0.00000
45 1.4431 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0810 2.00000
2 -30.6254 2.00000
3 -30.3783 2.00000
4 -30.3308 2.00000
5 -29.7599 2.00000
6 -29.7253 2.00000
7 -29.6702 2.00000
8 -29.6306 2.00000
9 -26.9332 2.00000
10 -20.6882 2.00000
11 -14.7249 2.00000
12 -14.5795 2.00000
13 -13.9505 2.00000
14 -12.9892 2.00000
15 -12.6184 2.00000
16 -12.1698 2.00000
17 -12.1001 2.00000
18 -12.0113 2.00000
19 -11.9799 2.00000
20 -11.9004 2.00000
21 -11.8331 2.00000
22 -10.9416 2.00000
23 -10.7622 2.00000
24 -10.6545 2.00000
25 -10.6337 2.00000
26 -10.6086 2.00000
27 -10.5759 2.00000
28 -10.4803 2.00000
29 -10.1877 2.00000
30 -9.9975 2.00000
31 -9.8888 2.00000
32 -9.8632 2.00000
33 -9.6087 2.00000
34 -9.5664 2.00000
35 -8.7674 2.00000
36 -8.6062 2.00000
37 -8.5637 2.00000
38 -6.5979 2.00116
39 -5.2576 -0.00000
40 -2.3919 -0.00000
41 -0.5580 0.00000
42 0.7053 0.00000
43 0.8772 0.00000
44 1.4444 0.00000
45 1.4967 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0812 2.00000
2 -30.6252 2.00000
3 -30.3783 2.00000
4 -30.3306 2.00000
5 -29.7599 2.00000
6 -29.7255 2.00000
7 -29.6701 2.00000
8 -29.6308 2.00000
9 -26.9328 2.00000
10 -20.6882 2.00000
11 -14.7252 2.00000
12 -14.5793 2.00000
13 -13.9501 2.00000
14 -12.9888 2.00000
15 -12.6185 2.00000
16 -12.1695 2.00000
17 -12.0987 2.00000
18 -12.0114 2.00000
19 -11.9815 2.00000
20 -11.9010 2.00000
21 -11.8331 2.00000
22 -10.9415 2.00000
23 -10.7588 2.00000
24 -10.6535 2.00000
25 -10.6290 2.00000
26 -10.6094 2.00000
27 -10.5801 2.00000
28 -10.4828 2.00000
29 -10.1878 2.00000
30 -9.9988 2.00000
31 -9.8894 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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--------------------------------------------------------------------------------------------------------
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
19.843 27.693 0.006 0.001 -0.001 0.012 0.001 -0.002
27.693 38.654 0.009 0.001 -0.001 0.016 0.002 -0.002
0.006 0.009 4.377 -0.000 0.001 8.168 -0.001 0.002
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-0.001 -0.001 0.001 -0.001 4.381 0.002 -0.001 8.174
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0.001 0.002 -0.001 8.171 -0.001 -0.001 15.257 -0.002
-0.002 -0.002 0.002 -0.001 8.174 0.003 -0.002 15.263
total augmentation occupancy for first ion, spin component: 1
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0.908 -0.685 5.717 -0.087 0.409 -1.835 0.044 -0.194
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0.180 -0.124 -0.194 -0.003 -2.144 0.088 0.002 0.767
------------------------ 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 1020.86209 1842.34301 -1236.88252 -328.85226 186.38207 -309.62185
Hartree 2712.04054 3743.89409 789.94646 -273.07068 164.68794 -302.72752
E(xc) -407.59703 -408.48962 -408.30364 -0.04126 0.00764 -0.04485
Local -4778.63584 -6718.52215 -647.20152 597.99079 -354.11835 630.73386
n-local -300.68848 -308.87925 -308.79395 -0.28414 -0.34120 3.38815
augment 144.28511 157.97102 149.90256 0.67082 0.67167 -4.74630
Kinetic 1579.64516 1660.52423 1630.24430 3.15446 2.79222 -16.85663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0098170 -11.0800419 -11.0096649 -0.4322764 0.0820032 0.1248568
in kB -16.0375019 -17.7521920 -17.6394355 -0.6925835 0.1313836 0.2000427
external PRESSURE = -17.1430431 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
-----------------------------------------------------------------------------------------------
0.210E+02 -.543E+02 -.122E+02 -.209E+02 0.526E+02 0.120E+02 -.739E-01 0.167E+01 0.137E+00 0.423E-04 -.788E-04 -.443E-04
0.497E+02 0.268E+02 -.210E+02 -.500E+02 -.251E+02 0.215E+02 0.191E+00 -.165E+01 -.488E+00 -.181E-04 0.109E-03 -.112E-03
0.662E+02 -.267E+02 -.466E+02 -.786E+02 0.262E+02 0.532E+02 0.124E+02 0.512E+00 -.656E+01 -.189E-03 0.334E-04 -.523E-05
0.951E+01 -.230E+03 0.336E+03 -.434E+01 0.254E+03 -.379E+03 -.516E+01 -.237E+02 0.437E+02 -.133E-04 -.751E-04 0.205E-03
-.169E+03 -.226E+03 -.297E+03 0.196E+03 0.251E+03 0.332E+03 -.269E+02 -.244E+02 -.344E+02 -.174E-04 -.248E-03 -.429E-03
0.374E+03 -.124E+03 -.116E+03 -.423E+03 0.123E+03 0.130E+03 0.483E+02 0.119E+01 -.138E+02 0.319E-03 -.528E-03 -.186E-03
0.365E+03 0.669E+02 -.197E+03 -.410E+03 -.600E+02 0.219E+03 0.443E+02 -.694E+01 -.217E+02 0.123E-03 0.444E-03 -.143E-03
-.901E+02 0.256E+03 -.318E+03 0.119E+03 -.287E+03 0.346E+03 -.286E+02 0.305E+02 -.277E+02 -.137E-03 0.341E-03 -.264E-03
-.399E+03 -.126E+03 0.105E+03 0.441E+03 0.127E+03 -.118E+03 -.425E+02 -.950E+00 0.135E+02 0.116E-02 0.134E-03 -.267E-03
0.194E+03 0.189E+03 0.342E+03 -.202E+03 -.210E+03 -.386E+03 0.810E+01 0.212E+02 0.438E+02 -.167E-03 0.223E-03 -.117E-03
-.107E+02 0.119E+03 0.382E+03 -.151E+02 -.117E+03 -.407E+03 0.259E+02 -.221E+01 0.257E+02 -.190E-03 0.227E-03 -.325E-03
-.420E+03 0.131E+03 -.153E+03 0.447E+03 -.134E+03 0.178E+03 -.273E+02 0.296E+01 -.250E+02 0.738E-03 0.431E-03 0.508E-03
-----------------------------------------------------------------------------------------------
-.859E+01 0.192E+01 0.280E+01 0.568E-13 0.284E-13 0.171E-12 0.860E+01 -.192E+01 -.281E+01 0.165E-02 0.101E-02 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99637 7.49383 5.44942 0.013650 -0.045045 -0.011497
2.85800 4.28061 5.39887 -0.056874 0.058578 -0.002680
3.53431 5.86514 5.30343 -0.074652 -0.012773 0.028109
3.15621 8.25206 4.06956 0.002174 0.120981 -0.051017
3.84398 8.27125 6.53541 0.042011 0.090626 0.045018
1.47473 7.44749 5.87905 -0.076385 0.010526 0.010382
1.44875 4.51350 6.09126 0.030216 -0.040102 0.006996
3.75939 3.31415 6.27167 -0.047801 0.007668 -0.024850
4.90599 5.91991 4.85839 -0.049089 -0.060168 0.029854
2.60719 3.59789 3.98569 0.023908 0.027867 0.074813
5.30560 3.44098 3.83681 0.104940 -0.140798 -0.092050
6.35351 3.33070 4.79315 0.087904 -0.017360 -0.013078
-----------------------------------------------------------------------------------
total drift: 0.013092 0.003753 -0.008569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6983161975 eV
energy without entropy= -59.7099126017 energy(sigma->0) = -59.70218167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.627 0.963 0.516 2.107
2 0.624 0.954 0.507 2.084
3 0.976 2.103 0.020 3.099
4 1.475 3.750 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.750 0.006 5.231
7 1.475 3.748 0.006 5.229
8 1.475 3.749 0.006 5.230
9 1.492 3.639 0.010 5.141
10 1.475 3.748 0.006 5.229
11 1.509 3.542 0.011 5.062
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.23 1.11 53.93
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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): 172.281
User time (sec): 170.842
System time (sec): 1.440
Elapsed time (sec): 172.560
Maximum memory used (kb): 907228.
Average memory used (kb): N/A
Minor page faults: 169676
Major page faults: 0
Voluntary context switches: 3915