./iterations/neb0_image02_iter10_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:24:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.304 0.756 0.542- 6 1.58 5 1.60 4 1.60 3 1.80
2 0.296 0.416 0.542- 7 1.60 8 1.62 10 1.65 3 1.81
3 0.360 0.585 0.527- 9 1.48 1 1.80 2 1.81
4 0.314 0.840 0.407- 1 1.60
5 0.384 0.839 0.652- 1 1.60
6 0.152 0.745 0.585- 1 1.58
7 0.154 0.443 0.611- 2 1.60
8 0.356 0.298 0.634- 2 1.62
9 0.497 0.610 0.477- 3 1.48
10 0.269 0.341 0.398- 2 1.65
11 0.515 0.365 0.391- 12 1.42
12 0.622 0.334 0.480- 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)
0.304117290 0.755720000 0.542083470
0.296045470 0.416446890 0.542248400
0.360322870 0.585322150 0.526596960
0.314291680 0.840453380 0.406694590
0.384369340 0.838585910 0.652360460
0.152075510 0.745192910 0.585333800
0.154113600 0.442859440 0.611344420
0.356425200 0.298020010 0.634163400
0.497141750 0.609929640 0.477227530
0.268531140 0.341160630 0.398311640
0.515408970 0.365438650 0.390985850
0.621560890 0.333622180 0.479920200
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)
0.30411729 0.75572000 0.54208347
0.29604547 0.41644689 0.54224840
0.36032287 0.58532215 0.52659696
0.31429168 0.84045338 0.40669459
0.38436934 0.83858591 0.65236046
0.15207551 0.74519291 0.58533380
0.15411360 0.44285944 0.61134442
0.35642520 0.29802001 0.63416340
0.49714175 0.60992964 0.47722753
0.26853114 0.34116063 0.39831164
0.51540897 0.36543865 0.39098585
0.62156089 0.33362218 0.47992020
position of ions in cartesian coordinates (Angst):
3.04117290 7.55720000 5.42083470
2.96045470 4.16446890 5.42248400
3.60322870 5.85322150 5.26596960
3.14291680 8.40453380 4.06694590
3.84369340 8.38585910 6.52360460
1.52075510 7.45192910 5.85333800
1.54113600 4.42859440 6.11344420
3.56425200 2.98020010 6.34163400
4.97141750 6.09929640 4.77227530
2.68531140 3.41160630 3.98311640
5.15408970 3.65438650 3.90985850
6.21560890 3.33622180 4.79920200
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2272
Maximum index for augmentation-charges 4057 (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) : 0.7969470E+03 (-0.2570525E+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 = 1547.35320266
-Hartree energ DENC = -7062.38080711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81237074
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01005342
eigenvalues EBANDS = -435.66172177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.94696660 eV
energy without entropy = 796.93691317 energy(sigma->0) = 796.94361546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6895065E+03 (-0.6729821E+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 = 1547.35320266
-Hartree energ DENC = -7062.38080711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81237074
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00441096
eigenvalues EBANDS = -1125.16258814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.44045777 eV
energy without entropy = 107.43604680 energy(sigma->0) = 107.43898744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1667699E+03 (-0.1662158E+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 = 1547.35320266
-Hartree energ DENC = -7062.38080711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81237074
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00890949
eigenvalues EBANDS = -1291.93702285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.32947841 eV
energy without entropy = -59.33838790 energy(sigma->0) = -59.33244824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.5070219E+01 (-0.5047435E+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 = 1547.35320266
-Hartree energ DENC = -7062.38080711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81237074
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -1297.00993089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.39969770 eV
energy without entropy = -64.41129595 energy(sigma->0) = -64.40356378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5691311E-01 (-0.5680322E-01)
number of electron 75.9999864 magnetization
augmentation part 11.8715082 magnetization
Broyden mixing:
rms(total) = 0.19574E+01 rms(broyden)= 0.19486E+01
rms(prec ) = 0.22603E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7062.38080711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81237074
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159770
eigenvalues EBANDS = -1297.06684345
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.45661081 eV
energy without entropy = -64.46820851 energy(sigma->0) = -64.46047671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5118735E+01 (-0.1782844E+01)
number of electron 75.9999870 magnetization
augmentation part 11.1551956 magnetization
Broyden mixing:
rms(total) = 0.10262E+01 rms(broyden)= 0.10253E+01
rms(prec ) = 0.10897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
1.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7148.04993611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65535695
PAW double counting = 6366.88579407 -6380.93383121
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -1209.99256185
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.33787552 eV
energy without entropy = -59.34947172 energy(sigma->0) = -59.34174092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) : 0.2558825E+00 (-0.1166699E+00)
number of electron 75.9999870 magnetization
augmentation part 11.1182809 magnetization
Broyden mixing:
rms(total) = 0.41384E+00 rms(broyden)= 0.41378E+00
rms(prec ) = 0.45050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
1.0821 1.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7158.62475163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50164881
PAW double counting = 7576.48637382 -7589.37434741
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1201.16821944
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08199304 eV
energy without entropy = -59.09358941 energy(sigma->0) = -59.08585850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2077979E-01 (-0.1518377E-01)
number of electron 75.9999870 magnetization
augmentation part 11.1218077 magnetization
Broyden mixing:
rms(total) = 0.12846E+00 rms(broyden)= 0.12844E+00
rms(prec ) = 0.14577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.3151 1.0981 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7163.97074795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91505115
PAW double counting = 8231.58379100 -8243.78318607
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1196.90342415
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06121325 eV
energy without entropy = -59.07280958 energy(sigma->0) = -59.06507869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8174915E-02 (-0.2141147E-02)
number of electron 75.9999870 magnetization
augmentation part 11.1194738 magnetization
Broyden mixing:
rms(total) = 0.35024E-01 rms(broyden)= 0.34970E-01
rms(prec ) = 0.42042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
2.3835 1.4348 0.9945 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7167.76179053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18308898
PAW double counting = 8477.99939456 -8489.93043052
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1193.65695344
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06938817 eV
energy without entropy = -59.08098450 energy(sigma->0) = -59.07325361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2063168E-02 (-0.5088267E-03)
number of electron 75.9999870 magnetization
augmentation part 11.1163200 magnetization
Broyden mixing:
rms(total) = 0.18643E-01 rms(broyden)= 0.18638E-01
rms(prec ) = 0.23873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
2.4279 1.8397 1.0165 1.0165 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7168.71104380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22915709
PAW double counting = 8463.65541569 -8475.56819724
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1192.77408586
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07145134 eV
energy without entropy = -59.08304767 energy(sigma->0) = -59.07531678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1682445E-02 (-0.1172157E-03)
number of electron 75.9999870 magnetization
augmentation part 11.1182658 magnetization
Broyden mixing:
rms(total) = 0.65004E-02 rms(broyden)= 0.64959E-02
rms(prec ) = 0.11609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
2.4257 2.2304 1.1508 0.9402 1.0070 1.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7169.00435460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23210831
PAW double counting = 8440.91178705 -8452.80969173
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1192.50028558
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07313378 eV
energy without entropy = -59.08473012 energy(sigma->0) = -59.07699923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1454266E-02 (-0.2228475E-04)
number of electron 75.9999870 magnetization
augmentation part 11.1175431 magnetization
Broyden mixing:
rms(total) = 0.26808E-02 rms(broyden)= 0.26774E-02
rms(prec ) = 0.68795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.6527 2.3361 1.5005 1.1462 0.9430 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7169.41531143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24536193
PAW double counting = 8427.40090386 -8439.30403532
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1192.09880986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07458805 eV
energy without entropy = -59.08618439 energy(sigma->0) = -59.07845349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.1341513E-02 (-0.1738423E-04)
number of electron 75.9999870 magnetization
augmentation part 11.1173546 magnetization
Broyden mixing:
rms(total) = 0.20292E-02 rms(broyden)= 0.20281E-02
rms(prec ) = 0.43782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.8750 2.3815 1.8486 0.9962 0.9962 1.1424 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7169.67450905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25002754
PAW double counting = 8424.55419286 -8436.45704933
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.84589437
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07592956 eV
energy without entropy = -59.08752590 energy(sigma->0) = -59.07979501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7737276E-03 (-0.7743594E-05)
number of electron 75.9999870 magnetization
augmentation part 11.1173228 magnetization
Broyden mixing:
rms(total) = 0.15318E-02 rms(broyden)= 0.15303E-02
rms(prec ) = 0.29338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
3.1897 2.5225 2.2763 1.2308 1.2308 0.9890 0.9890 0.9616 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7169.81241417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25044458
PAW double counting = 8425.51825124 -8437.42053763
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.70975009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07670329 eV
energy without entropy = -59.08829963 energy(sigma->0) = -59.08056874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.6050878E-03 (-0.6695183E-05)
number of electron 75.9999870 magnetization
augmentation part 11.1173171 magnetization
Broyden mixing:
rms(total) = 0.69773E-03 rms(broyden)= 0.69685E-03
rms(prec ) = 0.14083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
4.2606 2.6922 2.3545 1.6623 0.9829 0.9829 1.0914 0.9374 0.9374 0.8199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7169.94111132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24987289
PAW double counting = 8429.17270752 -8441.07399770
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1191.58208256
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07730838 eV
energy without entropy = -59.08890472 energy(sigma->0) = -59.08117382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1533945E-03 (-0.1228620E-05)
number of electron 75.9999870 magnetization
augmentation part 11.1173580 magnetization
Broyden mixing:
rms(total) = 0.54674E-03 rms(broyden)= 0.54647E-03
rms(prec ) = 0.96041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
4.9409 2.7040 2.5110 1.9200 1.2776 1.2776 0.9785 0.9785 0.9608 0.8325
0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7169.98740950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24952324
PAW double counting = 8429.55502363 -8441.45601049
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1191.53589144
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07746177 eV
energy without entropy = -59.08905812 energy(sigma->0) = -59.08132722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1368877E-03 (-0.1219542E-05)
number of electron 75.9999870 magnetization
augmentation part 11.1173469 magnetization
Broyden mixing:
rms(total) = 0.30383E-03 rms(broyden)= 0.30357E-03
rms(prec ) = 0.52301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
5.5741 2.7124 2.3264 2.3264 1.4121 0.9810 0.9810 1.1119 0.9515 0.9515
0.9928 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7170.02355707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24979402
PAW double counting = 8429.10109216 -8441.00257116
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1191.49965939
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07759866 eV
energy without entropy = -59.08919500 energy(sigma->0) = -59.08146411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3998190E-04 (-0.1745029E-06)
number of electron 75.9999870 magnetization
augmentation part 11.1173379 magnetization
Broyden mixing:
rms(total) = 0.21268E-03 rms(broyden)= 0.21264E-03
rms(prec ) = 0.36526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8832
6.3387 3.2953 2.5565 2.4591 1.6627 1.2713 1.2713 0.9770 0.9770 1.0906
0.9304 0.8256 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7170.03041566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24976536
PAW double counting = 8428.64908184 -8440.55081130
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1191.49256167
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07763864 eV
energy without entropy = -59.08923499 energy(sigma->0) = -59.08150409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.4744963E-04 (-0.4337551E-06)
number of electron 75.9999870 magnetization
augmentation part 11.1173434 magnetization
Broyden mixing:
rms(total) = 0.16863E-03 rms(broyden)= 0.16841E-03
rms(prec ) = 0.22772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
6.8648 3.4775 2.5826 2.3454 1.7832 1.1455 1.1455 0.9867 0.9867 1.1179
0.9608 0.9608 0.8020 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7170.03696747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24962377
PAW double counting = 8428.64206508 -8440.54368105
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1191.48602922
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07768609 eV
energy without entropy = -59.08928244 energy(sigma->0) = -59.08155154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6051838E-05 (-0.5481955E-07)
number of electron 75.9999870 magnetization
augmentation part 11.1173434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1547.35320266
-Hartree energ DENC = -7170.03875714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24968525
PAW double counting = 8428.73634484 -8440.63795994
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1191.48430795
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07769214 eV
energy without entropy = -59.08928849 energy(sigma->0) = -59.08155759
--------------------------------------------------------------------------------------------------------
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 -95.9375 2 -96.1223 3 -75.3025 4 -85.6942 5 -85.6866
6 -85.7570 7 -85.5971 8 -85.6317 9 -86.1289 10 -85.3660
11 -87.7329 12 -87.4960
E-fermi : -6.4452 XC(G=0): -2.2163 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4592 2.00000
2 -30.4101 2.00000
3 -30.2113 2.00000
4 -30.1149 2.00000
5 -29.6870 2.00000
6 -29.5860 2.00000
7 -29.4596 2.00000
8 -29.2305 2.00000
9 -27.2629 2.00000
10 -20.4182 2.00000
11 -14.9579 2.00000
12 -14.5832 2.00000
13 -13.8283 2.00000
14 -12.8414 2.00000
15 -12.6307 2.00000
16 -12.3619 2.00000
17 -12.1261 2.00000
18 -12.0311 2.00000
19 -11.9894 2.00000
20 -11.7943 2.00000
21 -11.7094 2.00000
22 -10.7563 2.00000
23 -10.6501 2.00000
24 -10.5868 2.00000
25 -10.5615 2.00000
26 -10.4717 2.00000
27 -10.4389 2.00000
28 -10.3148 2.00000
29 -10.0465 2.00000
30 -9.8524 2.00000
31 -9.6848 2.00000
32 -9.6417 2.00000
33 -9.5341 2.00000
34 -9.3342 2.00000
35 -8.9703 2.00000
36 -8.8623 2.00000
37 -8.6922 2.00000
38 -6.6130 1.99860
39 -5.5215 -0.00000
40 -2.6885 -0.00000
41 -1.4291 -0.00000
42 0.3080 0.00000
43 0.7469 0.00000
44 1.2218 0.00000
45 1.4326 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4604 2.00000
2 -30.4118 2.00000
3 -30.2122 2.00000
4 -30.1163 2.00000
5 -29.6883 2.00000
6 -29.5873 2.00000
7 -29.4608 2.00000
8 -29.2321 2.00000
9 -27.2645 2.00000
10 -20.4185 2.00000
11 -14.9590 2.00000
12 -14.5838 2.00000
13 -13.8291 2.00000
14 -12.8423 2.00000
15 -12.6318 2.00000
16 -12.3630 2.00000
17 -12.1272 2.00000
18 -12.0320 2.00000
19 -11.9902 2.00000
20 -11.7954 2.00000
21 -11.7104 2.00000
22 -10.7576 2.00000
23 -10.6513 2.00000
24 -10.5882 2.00000
25 -10.5631 2.00000
26 -10.4730 2.00000
27 -10.4405 2.00000
28 -10.3161 2.00000
29 -10.0481 2.00000
30 -9.8537 2.00000
31 -9.6858 2.00000
32 -9.6432 2.00000
33 -9.5356 2.00000
34 -9.3359 2.00000
35 -8.9724 2.00000
36 -8.8647 2.00000
37 -8.6945 2.00000
38 -6.6141 2.00101
39 -5.5257 -0.00000
40 -2.6950 -0.00000
41 -1.4161 -0.00000
42 0.4161 0.00000
43 0.7069 0.00000
44 0.9983 0.00000
45 1.3263 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4606 2.00000
2 -30.4113 2.00000
3 -30.2127 2.00000
4 -30.1163 2.00000
5 -29.6882 2.00000
6 -29.5875 2.00000
7 -29.4608 2.00000
8 -29.2319 2.00000
9 -27.2644 2.00000
10 -20.4184 2.00000
11 -14.9589 2.00000
12 -14.5849 2.00000
13 -13.8279 2.00000
14 -12.8418 2.00000
15 -12.6318 2.00000
16 -12.3631 2.00000
17 -12.1275 2.00000
18 -12.0303 2.00000
19 -11.9909 2.00000
20 -11.7973 2.00000
21 -11.7102 2.00000
22 -10.7577 2.00000
23 -10.6460 2.00000
24 -10.5865 2.00000
25 -10.5624 2.00000
26 -10.4760 2.00000
27 -10.4437 2.00000
28 -10.3158 2.00000
29 -10.0492 2.00000
30 -9.8543 2.00000
31 -9.6865 2.00000
32 -9.6430 2.00000
33 -9.5359 2.00000
34 -9.3357 2.00000
35 -8.9727 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
19.859 27.716 0.002 -0.002 0.004 0.005 -0.003 0.008
27.716 38.687 0.003 -0.003 0.006 0.006 -0.005 0.011
0.002 0.003 4.373 -0.000 0.001 8.160 -0.000 0.002
-0.002 -0.003 -0.000 4.376 -0.001 -0.000 8.166 -0.001
0.004 0.006 0.001 -0.001 4.378 0.002 -0.001 8.170
0.005 0.006 8.160 -0.000 0.002 15.238 -0.000 0.003
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0.008 0.011 0.002 -0.001 8.170 0.003 -0.002 15.255
total augmentation occupancy for first ion, spin component: 1
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1.348 -0.911 5.165 -0.170 0.606 -1.643 0.073 -0.259
0.313 -0.194 -0.170 5.796 0.027 0.073 -1.960 -0.007
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0.365 -0.225 -0.259 -0.007 -1.974 0.109 0.003 0.702
------------------------ 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 769.44915 2082.28766 -1304.38843 -281.52077 58.53431 -377.14913
Hartree 2500.46503 3931.90970 737.66836 -227.72226 81.61457 -336.85555
E(xc) -406.44996 -407.10180 -407.12437 -0.03531 -0.05170 -0.08364
Local -4319.32136 -7138.00808 -530.89189 503.35013 -152.11399 727.51838
n-local -302.61106 -308.88703 -310.43125 -0.30981 -2.55515 2.00908
augment 144.88254 156.36165 150.65162 1.11186 2.20312 -3.96287
Kinetic 1582.37322 1642.47868 1629.72038 3.27428 12.77542 -10.94079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1338015 -20.8805859 -14.7169409 -1.8518821 0.4065881 0.5354869
in kB -17.8383244 -33.4544013 -23.5791491 -2.9670435 0.6514263 0.8579449
external PRESSURE = -24.9572916 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
-----------------------------------------------------------------------------------------------
0.863E+01 -.290E+02 -.600E+01 -.110E+02 0.297E+02 0.696E+01 0.248E+01 -.138E+01 -.100E+01 0.436E-03 -.214E-03 -.634E-04
0.128E+02 -.685E+01 -.226E+02 -.176E+02 0.543E+01 0.238E+02 0.412E+01 0.101E+01 -.204E+01 -.477E-04 0.341E-03 -.613E-04
0.659E+02 -.405E+01 -.525E+02 -.785E+02 0.305E+01 0.581E+02 0.124E+02 0.125E+01 -.552E+01 -.146E-03 0.822E-04 -.536E-04
0.202E+02 -.213E+03 0.323E+03 -.173E+02 0.239E+03 -.364E+03 -.283E+01 -.268E+02 0.414E+02 0.355E-03 -.176E-03 0.506E-03
-.160E+03 -.205E+03 -.294E+03 0.184E+03 0.231E+03 0.328E+03 -.245E+02 -.263E+02 -.342E+02 0.297E-03 -.108E-03 -.517E-03
0.371E+03 -.949E+02 -.113E+03 -.419E+03 0.918E+02 0.127E+03 0.480E+02 0.306E+01 -.137E+02 0.655E-03 -.785E-03 -.433E-03
0.359E+03 0.357E+02 -.192E+03 -.402E+03 -.290E+02 0.213E+03 0.434E+02 -.640E+01 -.214E+02 -.242E-03 0.682E-03 -.143E-03
-.645E+02 0.251E+03 -.304E+03 0.805E+02 -.287E+03 0.331E+03 -.156E+02 0.366E+02 -.273E+02 -.133E-03 0.430E-03 -.337E-03
-.382E+03 -.143E+03 0.110E+03 0.420E+03 0.148E+03 -.124E+03 -.387E+02 -.546E+01 0.139E+02 0.123E-02 0.338E-03 -.415E-03
0.202E+03 0.177E+03 0.330E+03 -.210E+03 -.198E+03 -.368E+03 0.831E+01 0.220E+02 0.394E+02 0.274E-04 0.351E-03 -.174E-04
-.356E+02 0.660E+02 0.373E+03 0.106E+02 -.594E+02 -.399E+03 0.250E+02 -.681E+01 0.257E+02 -.832E-03 0.725E-03 -.931E-03
-.432E+03 0.166E+03 -.144E+03 0.460E+03 -.175E+03 0.167E+03 -.282E+02 0.871E+01 -.230E+02 0.512E-03 0.648E-03 0.204E-03
-----------------------------------------------------------------------------------------------
-.338E+02 0.530E+00 0.777E+01 0.568E-13 0.142E-12 0.000E+00 0.338E+02 -.525E+00 -.774E+01 0.212E-02 0.231E-02 -.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04117 7.55720 5.42083 0.124938 -0.749532 -0.037790
2.96045 4.16447 5.42248 -0.632759 -0.405143 -0.863964
3.60323 5.85322 5.26597 -0.155954 0.246433 0.138863
3.14292 8.40453 4.06695 0.093433 -0.586186 0.415607
3.84369 8.38586 6.52360 -0.083544 -0.439839 -0.316633
1.52076 7.45193 5.85334 -0.017900 0.007395 -0.006493
1.54114 4.42859 6.11344 0.314555 0.326149 -0.310996
3.56425 2.98020 6.34163 0.386708 1.164189 -0.521182
4.97142 6.09930 4.77228 -0.579051 -0.385502 0.261174
2.68531 3.41161 3.98312 0.224617 1.048139 1.259671
5.15409 3.65439 3.90986 0.004175 -0.185048 -0.120101
6.21561 3.33622 4.79920 0.320780 -0.041054 0.101843
-----------------------------------------------------------------------------------
total drift: 0.012687 0.007757 0.022063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.0776921410 eV
energy without entropy= -59.0892884880 energy(sigma->0) = -59.08155759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.615 0.913 0.475 2.003
2 0.609 0.869 0.428 1.906
3 0.979 2.021 0.017 3.017
4 1.476 3.739 0.006 5.221
5 1.476 3.742 0.006 5.223
6 1.475 3.748 0.006 5.229
7 1.475 3.742 0.006 5.224
8 1.477 3.732 0.006 5.214
9 1.493 3.631 0.009 5.132
10 1.477 3.725 0.005 5.206
11 1.511 3.542 0.011 5.064
12 1.511 3.536 0.011 5.057
--------------------------------------------------
tot 15.57 36.94 0.98 53.50
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 171.849
User time (sec): 170.953
System time (sec): 0.896
Elapsed time (sec): 172.563
Maximum memory used (kb): 909196.
Average memory used (kb): N/A
Minor page faults: 157387
Major page faults: 0
Voluntary context switches: 4996