./iterations/neb0_image02_iter47_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 01:34:09
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 0.303 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.72
2 0.296 0.423 0.535- 8 1.58 7 1.58 10 1.60 3 1.74
3 0.362 0.584 0.529- 9 1.44 1 1.72 2 1.74
4 0.319 0.821 0.405- 1 1.58
5 0.386 0.824 0.651- 1 1.58
6 0.150 0.739 0.584- 1 1.58
7 0.160 0.455 0.609- 2 1.58
8 0.375 0.317 0.621- 2 1.58
9 0.498 0.607 0.487- 3 1.44
10 0.257 0.354 0.397- 2 1.60
11 0.508 0.373 0.398- 12 1.42
12 0.610 0.331 0.488- 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)
0.302563750 0.744850460 0.543091420
0.295846710 0.422551870 0.535185320
0.361777760 0.583645750 0.529336350
0.319130310 0.820782390 0.405332080
0.386351230 0.824039980 0.651206320
0.150330030 0.739250000 0.584118060
0.159758470 0.455223940 0.609322990
0.375313570 0.316952850 0.621350360
0.497695120 0.607329820 0.486645170
0.257141000 0.353743950 0.396584590
0.508298580 0.372993050 0.397572800
0.610197200 0.331387740 0.487525260
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)
0.30256375 0.74485046 0.54309142
0.29584671 0.42255187 0.53518532
0.36177776 0.58364575 0.52933635
0.31913031 0.82078239 0.40533208
0.38635123 0.82403998 0.65120632
0.15033003 0.73925000 0.58411806
0.15975847 0.45522394 0.60932299
0.37531357 0.31695285 0.62135036
0.49769512 0.60732982 0.48664517
0.25714100 0.35374395 0.39658459
0.50829858 0.37299305 0.39757280
0.61019720 0.33138774 0.48752526
position of ions in cartesian coordinates (Angst):
3.02563750 7.44850460 5.43091420
2.95846710 4.22551870 5.35185320
3.61777760 5.83645750 5.29336350
3.19130310 8.20782390 4.05332080
3.86351230 8.24039980 6.51206320
1.50330030 7.39250000 5.84118060
1.59758470 4.55223940 6.09322990
3.75313570 3.16952850 6.21350360
4.97695120 6.07329820 4.86645170
2.57141000 3.53743950 3.96584590
5.08298580 3.72993050 3.97572800
6.10197200 3.31387740 4.87525260
--------------------------------------------------------------------------------------------------------
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 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2266
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8053865E+03 (-0.2580706E+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 = 1827.48425376
-Hartree energ DENC = -7327.70335550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66011327
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00464254
eigenvalues EBANDS = -442.86372813
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 805.38650951 eV
energy without entropy = 805.39115205 energy(sigma->0) = 805.38805702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6968728E+03 (-0.6802872E+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 = 1827.48425376
-Hartree energ DENC = -7327.70335550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66011327
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00067536
eigenvalues EBANDS = -1139.74047723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.51372759 eV
energy without entropy = 108.51440295 energy(sigma->0) = 108.51395271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1682069E+03 (-0.1675464E+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 = 1827.48425376
-Hartree energ DENC = -7327.70335550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66011327
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144950
eigenvalues EBANDS = -1307.94949531
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69316563 eV
energy without entropy = -59.69461513 energy(sigma->0) = -59.69364879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5141695E+01 (-0.5127338E+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 = 1827.48425376
-Hartree energ DENC = -7327.70335550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66011327
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01472352
eigenvalues EBANDS = -1313.10446416
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.83486046 eV
energy without entropy = -64.84958398 energy(sigma->0) = -64.83976830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.5886980E-01 (-0.5875147E-01)
number of electron 76.0000001 magnetization
augmentation part 11.8867483 magnetization
Broyden mixing:
rms(total) = 0.20678E+01 rms(broyden)= 0.20595E+01
rms(prec ) = 0.23560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7327.70335550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.66011327
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01472228
eigenvalues EBANDS = -1313.16333271
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.89373026 eV
energy without entropy = -64.90845253 energy(sigma->0) = -64.89863768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5166197E+01 (-0.1778252E+01)
number of electron 76.0000004 magnetization
augmentation part 11.2068032 magnetization
Broyden mixing:
rms(total) = 0.10837E+01 rms(broyden)= 0.10830E+01
rms(prec ) = 0.11457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
1.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7414.24990721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51662705
PAW double counting = 6528.87483698 -6542.99512900
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1225.10231515
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72753345 eV
energy without entropy = -59.73912979 energy(sigma->0) = -59.73139890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.2702289E+00 (-0.1286550E+00)
number of electron 76.0000005 magnetization
augmentation part 11.1563564 magnetization
Broyden mixing:
rms(total) = 0.42319E+00 rms(broyden)= 0.42313E+00
rms(prec ) = 0.45728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
1.1086 1.7687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7429.51766195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61825112
PAW double counting = 8039.96320753 -8053.05626082
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1211.69319435
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45730459 eV
energy without entropy = -59.46890092 energy(sigma->0) = -59.46117003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2090673E-01 (-0.1792193E-01)
number of electron 76.0000005 magnetization
augmentation part 11.1638256 magnetization
Broyden mixing:
rms(total) = 0.12427E+00 rms(broyden)= 0.12424E+00
rms(prec ) = 0.14116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.3066 1.1228 1.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7435.89782072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06011796
PAW double counting = 8874.67522752 -8887.12469021
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1206.37758628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43639786 eV
energy without entropy = -59.44799419 energy(sigma->0) = -59.44026331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.4760065E-02 (-0.2479412E-02)
number of electron 76.0000005 magnetization
augmentation part 11.1610490 magnetization
Broyden mixing:
rms(total) = 0.35308E-01 rms(broyden)= 0.35237E-01
rms(prec ) = 0.43111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.3867 1.4567 1.0035 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7440.37586240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33609207
PAW double counting = 9152.22399318 -9164.45651928
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1202.39721542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44115793 eV
energy without entropy = -59.45275430 energy(sigma->0) = -59.44502339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1808961E-02 (-0.5929043E-03)
number of electron 76.0000005 magnetization
augmentation part 11.1595283 magnetization
Broyden mixing:
rms(total) = 0.17716E-01 rms(broyden)= 0.17711E-01
rms(prec ) = 0.23975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.4088 1.7636 1.0208 1.0208 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7441.59233803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38647658
PAW double counting = 9148.25438031 -9160.45932657
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.26051317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44296689 eV
energy without entropy = -59.45456333 energy(sigma->0) = -59.44683237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.1485228E-02 (-0.1413350E-03)
number of electron 76.0000005 magnetization
augmentation part 11.1605761 magnetization
Broyden mixing:
rms(total) = 0.66911E-02 rms(broyden)= 0.66813E-02
rms(prec ) = 0.12614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.3886 2.1591 1.1536 1.0138 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7442.22851023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39797071
PAW double counting = 9129.63526544 -9141.83000239
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1200.64752974
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44445212 eV
energy without entropy = -59.45604868 energy(sigma->0) = -59.44831764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1412138E-02 (-0.2854884E-04)
number of electron 76.0000005 magnetization
augmentation part 11.1601567 magnetization
Broyden mixing:
rms(total) = 0.28968E-02 rms(broyden)= 0.28943E-02
rms(prec ) = 0.76896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.8023 2.4630 1.5010 1.1072 0.9759 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7442.86947008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41409159
PAW double counting = 9119.83860033 -9132.03446168
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1200.02297874
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44586426 eV
energy without entropy = -59.45746104 energy(sigma->0) = -59.44972985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1483246E-02 (-0.2151266E-04)
number of electron 76.0000005 magnetization
augmentation part 11.1599595 magnetization
Broyden mixing:
rms(total) = 0.23851E-02 rms(broyden)= 0.23844E-02
rms(prec ) = 0.47401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.8521 2.3902 1.8786 0.9914 0.9914 1.1613 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7443.47354475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42438229
PAW double counting = 9113.52998334 -9125.72587701
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -1199.43064601
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44734750 eV
energy without entropy = -59.45894460 energy(sigma->0) = -59.45121320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.8889900E-03 (-0.1224531E-04)
number of electron 76.0000005 magnetization
augmentation part 11.1599090 magnetization
Broyden mixing:
rms(total) = 0.12512E-02 rms(broyden)= 0.12503E-02
rms(prec ) = 0.28547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5702
3.1793 2.3340 2.3340 1.2921 0.9306 1.0563 1.0563 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7443.76376510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42659245
PAW double counting = 9118.25002458 -9130.44464206
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -1199.14480123
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44823649 eV
energy without entropy = -59.45983381 energy(sigma->0) = -59.45210227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5090898E-03 (-0.4868086E-05)
number of electron 76.0000005 magnetization
augmentation part 11.1599621 magnetization
Broyden mixing:
rms(total) = 0.72860E-03 rms(broyden)= 0.72690E-03
rms(prec ) = 0.15218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
4.4622 2.6589 2.3437 1.6868 0.9649 0.9649 1.1255 0.9086 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7444.00329409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42767597
PAW double counting = 9119.93967078 -9132.13354648
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -1198.90760679
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44874558 eV
energy without entropy = -59.46034307 energy(sigma->0) = -59.45261141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1852989E-03 (-0.1345761E-05)
number of electron 76.0000005 magnetization
augmentation part 11.1599723 magnetization
Broyden mixing:
rms(total) = 0.46967E-03 rms(broyden)= 0.46948E-03
rms(prec ) = 0.95791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
5.0025 2.8010 2.4153 1.9532 1.3508 0.9678 0.9678 1.0537 1.0537 0.9096
1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7444.09763299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42762714
PAW double counting = 9119.83917730 -9132.03332324
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -1198.81313419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44893088 eV
energy without entropy = -59.46052843 energy(sigma->0) = -59.45279673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1829571E-03 (-0.1336119E-05)
number of electron 76.0000005 magnetization
augmentation part 11.1599366 magnetization
Broyden mixing:
rms(total) = 0.29284E-03 rms(broyden)= 0.29248E-03
rms(prec ) = 0.51713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
6.1051 2.8887 2.3914 2.3914 1.5724 0.9606 0.9606 1.2063 0.9481 0.9481
1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7444.14099587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42768984
PAW double counting = 9119.92558114 -9132.12015563
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -1198.76958842
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44911384 eV
energy without entropy = -59.46071140 energy(sigma->0) = -59.45297969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.6511657E-04 (-0.3606682E-06)
number of electron 76.0000005 magnetization
augmentation part 11.1599440 magnetization
Broyden mixing:
rms(total) = 0.17139E-03 rms(broyden)= 0.17130E-03
rms(prec ) = 0.29734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
6.8794 3.2742 2.8254 2.5104 1.7454 1.3009 1.3009 0.9664 0.9664 1.0596
1.0596 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7444.15188752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42758136
PAW double counting = 9119.55047574 -9131.74512426
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -1198.75857937
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44917895 eV
energy without entropy = -59.46077651 energy(sigma->0) = -59.45304481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.4541363E-04 (-0.3287829E-06)
number of electron 76.0000005 magnetization
augmentation part 11.1599544 magnetization
Broyden mixing:
rms(total) = 0.11522E-03 rms(broyden)= 0.11512E-03
rms(prec ) = 0.15224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9455
7.1937 3.6613 2.6421 2.3903 1.9298 1.2786 1.2786 0.9686 0.9686 1.0662
1.0662 1.0155 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7444.15608322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42743255
PAW double counting = 9119.35062342 -9131.54518644
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -1198.75436576
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44922437 eV
energy without entropy = -59.46082191 energy(sigma->0) = -59.45309022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.6312883E-05 (-0.5925838E-07)
number of electron 76.0000005 magnetization
augmentation part 11.1599544 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1827.48425376
-Hartree energ DENC = -7444.15751715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42748357
PAW double counting = 9119.57228586 -9131.76680981
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -1198.75302824
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44923068 eV
energy without entropy = -59.46082823 energy(sigma->0) = -59.45309653
--------------------------------------------------------------------------------------------------------
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 -95.5704 2 -95.7271 3 -75.1092 4 -85.5784 5 -85.5864
6 -85.7461 7 -85.6150 8 -85.7445 9 -86.1668 10 -85.6596
11 -87.8608 12 -87.5655
E-fermi : -6.4037 XC(G=0): -2.1775 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5569 2.00000
2 -30.6193 2.00000
3 -30.3527 2.00000
4 -30.2694 2.00000
5 -29.6983 2.00000
6 -29.6689 2.00000
7 -29.5856 2.00000
8 -29.5473 2.00000
9 -27.3777 2.00000
10 -20.6180 2.00000
11 -15.0967 2.00000
12 -14.6724 2.00000
13 -13.8853 2.00000
14 -13.0053 2.00000
15 -12.8062 2.00000
16 -12.5158 2.00000
17 -12.2039 2.00000
18 -12.0847 2.00000
19 -11.9384 2.00000
20 -11.9247 2.00000
21 -11.7765 2.00000
22 -10.9247 2.00000
23 -10.7339 2.00000
24 -10.6137 2.00000
25 -10.5747 2.00000
26 -10.5224 2.00000
27 -10.4977 2.00000
28 -10.4206 2.00000
29 -10.0785 2.00000
30 -9.9616 2.00000
31 -9.7854 2.00000
32 -9.7440 2.00000
33 -9.5373 2.00000
34 -9.4826 2.00000
35 -9.0631 2.00000
36 -8.9785 2.00000
37 -8.6453 2.00000
38 -6.5713 1.99848
39 -5.6448 -0.00000
40 -2.2628 -0.00000
41 -0.5888 0.00000
42 0.8846 0.00000
43 0.9961 0.00000
44 1.3821 0.00000
45 1.4862 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.5581 2.00000
2 -30.6207 2.00000
3 -30.3542 2.00000
4 -30.2706 2.00000
5 -29.6997 2.00000
6 -29.6698 2.00000
7 -29.5872 2.00000
8 -29.5486 2.00000
9 -27.3793 2.00000
10 -20.6183 2.00000
11 -15.0976 2.00000
12 -14.6730 2.00000
13 -13.8862 2.00000
14 -13.0062 2.00000
15 -12.8074 2.00000
16 -12.5166 2.00000
17 -12.2049 2.00000
18 -12.0854 2.00000
19 -11.9393 2.00000
20 -11.9257 2.00000
21 -11.7776 2.00000
22 -10.9261 2.00000
23 -10.7353 2.00000
24 -10.6152 2.00000
25 -10.5762 2.00000
26 -10.5236 2.00000
27 -10.4994 2.00000
28 -10.4217 2.00000
29 -10.0801 2.00000
30 -9.9631 2.00000
31 -9.7867 2.00000
32 -9.7456 2.00000
33 -9.5387 2.00000
34 -9.4840 2.00000
35 -9.0654 2.00000
36 -8.9809 2.00000
37 -8.6472 2.00000
38 -6.5726 2.00125
39 -5.6494 -0.00000
40 -2.2714 -0.00000
41 -0.5233 0.00000
42 0.7328 0.00000
43 0.9599 0.00000
44 1.3581 0.00000
45 1.5280 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5581 2.00000
2 -30.6208 2.00000
3 -30.3539 2.00000
4 -30.2703 2.00000
5 -29.6998 2.00000
6 -29.6702 2.00000
7 -29.5871 2.00000
8 -29.5489 2.00000
9 -27.3795 2.00000
10 -20.6182 2.00000
11 -15.0978 2.00000
12 -14.6734 2.00000
13 -13.8857 2.00000
14 -13.0058 2.00000
15 -12.8072 2.00000
16 -12.5167 2.00000
17 -12.2053 2.00000
18 -12.0836 2.00000
19 -11.9398 2.00000
20 -11.9275 2.00000
21 -11.7776 2.00000
22 -10.9262 2.00000
23 -10.7316 2.00000
24 -10.6144 2.00000
25 -10.5730 2.00000
26 -10.5241 2.00000
27 -10.5041 2.00000
28 -10.4227 2.00000
29 -10.0809 2.00000
30 -9.9636 2.00000
31 -9.7862 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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--------------------------------------------------------------------------------------------------------
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
19.834 27.681 0.006 0.000 -0.001 0.011 0.001 -0.001
27.681 38.637 0.008 0.001 -0.001 0.015 0.001 -0.002
0.006 0.008 4.376 -0.000 0.001 8.165 -0.000 0.001
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0.011 0.015 8.165 -0.000 0.001 15.246 -0.001 0.003
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-0.001 -0.002 0.001 -0.001 8.172 0.003 -0.002 15.259
total augmentation occupancy for first ion, spin component: 1
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0.180 -0.123 -0.192 -0.001 -2.184 0.087 0.001 0.783
------------------------ 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 974.23448 2094.58556 -1241.34076 -364.45921 106.27462 -341.33423
Hartree 2673.37822 3959.66306 811.11970 -283.55782 114.12275 -316.25679
E(xc) -407.68798 -408.55216 -408.48204 -0.04690 -0.04315 -0.11368
Local -4696.31818 -7178.87716 -667.90066 637.58624 -233.44073 673.43822
n-local -301.59558 -307.52948 -309.58938 -1.51417 -2.04967 3.21173
augment 144.92340 156.58883 150.68316 1.97561 2.54226 -4.27311
Kinetic 1584.66911 1652.64270 1635.14257 8.68155 12.54882 -14.91979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3178939 -11.4000213 -10.2887738 -1.3347035 -0.0450932 -0.2476489
in kB -13.3267410 -18.2648556 -16.4844401 -2.1384318 -0.0722473 -0.3967774
external PRESSURE = -16.0253456 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
-----------------------------------------------------------------------------------------------
0.301E+02 -.567E+02 -.147E+02 -.301E+02 0.553E+02 0.146E+02 0.426E-01 0.140E+01 0.109E+00 0.112E-03 -.156E-03 -.592E-04
0.430E+02 0.216E+02 -.158E+02 -.452E+02 -.206E+02 0.174E+02 0.199E+01 -.711E+00 -.182E+01 0.241E-05 0.709E-04 -.199E-03
0.633E+02 -.116E+02 -.527E+02 -.755E+02 0.905E+01 0.601E+02 0.122E+02 0.223E+01 -.742E+01 -.500E-03 0.110E-03 0.163E-03
0.166E+02 -.239E+03 0.342E+03 -.112E+02 0.263E+03 -.386E+03 -.547E+01 -.238E+02 0.435E+02 -.206E-04 -.199E-04 0.367E-03
-.162E+03 -.236E+03 -.305E+03 0.188E+03 0.261E+03 0.340E+03 -.268E+02 -.249E+02 -.341E+02 -.546E-04 -.255E-03 -.387E-03
0.384E+03 -.126E+03 -.113E+03 -.433E+03 0.125E+03 0.126E+03 0.487E+02 0.180E+01 -.132E+02 0.481E-03 -.477E-03 -.263E-03
0.373E+03 0.597E+02 -.216E+03 -.416E+03 -.500E+02 0.239E+03 0.426E+02 -.967E+01 -.233E+02 -.233E-05 0.385E-03 -.110E-03
-.647E+02 0.279E+03 -.326E+03 0.896E+02 -.313E+03 0.354E+03 -.248E+02 0.340E+02 -.277E+02 -.111E-03 0.238E-03 -.177E-03
-.419E+03 -.155E+03 0.963E+02 0.461E+03 0.161E+03 -.109E+03 -.420E+02 -.583E+01 0.128E+02 0.852E-03 0.252E-03 -.811E-04
0.228E+03 0.195E+03 0.346E+03 -.240E+03 -.216E+03 -.388E+03 0.125E+02 0.215E+02 0.420E+02 -.205E-03 0.129E-03 -.240E-03
-.587E+02 0.676E+02 0.402E+03 0.361E+02 -.585E+02 -.429E+03 0.228E+02 -.940E+01 0.264E+02 -.413E-03 0.301E-03 -.459E-03
-.449E+03 0.205E+03 -.137E+03 0.476E+03 -.216E+03 0.161E+03 -.269E+02 0.113E+02 -.237E+02 0.491E-03 0.241E-03 0.345E-03
-----------------------------------------------------------------------------------------------
-.149E+02 0.220E+01 0.648E+01 0.568E-13 0.568E-13 0.000E+00 0.149E+02 -.220E+01 -.649E+01 0.632E-03 0.821E-03 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02564 7.44850 5.43091 0.039179 -0.074660 -0.013710
2.95847 4.22552 5.35185 -0.212803 0.335628 -0.144511
3.61778 5.83646 5.29336 -0.083078 -0.278892 -0.003141
3.19130 8.20782 4.05332 -0.036216 0.120497 -0.127979
3.86351 8.24040 6.51206 0.028583 0.124277 0.138866
1.50330 7.39250 5.84118 -0.196285 0.054112 0.052056
1.59758 4.55224 6.09323 -0.302254 -0.010568 0.113299
3.75314 3.16953 6.21350 0.149856 -0.019203 0.186251
4.97695 6.07330 4.86645 0.094074 -0.132357 0.026567
2.57141 3.53744 3.96585 0.054172 0.193082 0.062475
5.08299 3.72993 3.97573 0.161100 -0.285332 -0.297042
6.10197 3.31388 4.87525 0.303674 -0.026582 0.006869
-----------------------------------------------------------------------------------
total drift: 0.005380 0.002708 -0.013807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4492306814 eV
energy without entropy= -59.4608282269 energy(sigma->0) = -59.45309653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.965 0.520 2.112
2 0.622 0.948 0.505 2.074
3 0.978 2.091 0.020 3.089
4 1.475 3.752 0.006 5.232
5 1.475 3.752 0.006 5.232
6 1.475 3.752 0.006 5.233
7 1.475 3.753 0.006 5.234
8 1.475 3.753 0.006 5.234
9 1.492 3.642 0.010 5.144
10 1.475 3.746 0.006 5.227
11 1.510 3.547 0.011 5.067
12 1.511 3.533 0.011 5.055
--------------------------------------------------
tot 15.59 37.23 1.11 53.94
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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): 172.747
User time (sec): 171.891
System time (sec): 0.856
Elapsed time (sec): 173.286
Maximum memory used (kb): 911332.
Average memory used (kb): N/A
Minor page faults: 161704
Major page faults: 0
Voluntary context switches: 4347