./iterations/neb0_image09_iter88_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 03:58:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.323 0.771 0.528- 5 1.58 4 1.58 6 1.58 3 1.82
2 0.331 0.302 0.545- 12 1.57 10 1.58 8 1.58 7 1.59
3 0.433 0.626 0.516- 9 1.42 11 1.45 1 1.82
4 0.322 0.852 0.393- 1 1.58
5 0.378 0.859 0.647- 1 1.58
6 0.179 0.716 0.563- 1 1.58
7 0.254 0.422 0.614- 2 1.59
8 0.301 0.172 0.631- 2 1.58
9 0.558 0.680 0.477- 3 1.42
10 0.276 0.282 0.398- 2 1.58
11 0.383 0.565 0.394- 3 1.45
12 0.486 0.326 0.541- 2 1.57
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.323228520 0.770967230 0.528287550
0.330702080 0.301658400 0.545351400
0.432602090 0.626006760 0.515711690
0.322393570 0.852238400 0.392916970
0.378350900 0.859177140 0.646970160
0.179132090 0.716142560 0.562822330
0.253851610 0.422168120 0.614477190
0.301254360 0.171697100 0.630988230
0.557985120 0.680484010 0.476527270
0.275774830 0.281871690 0.398146390
0.382877170 0.564532380 0.394222800
0.486251360 0.325808000 0.540848740
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)
0.32322852 0.77096723 0.52828755
0.33070208 0.30165840 0.54535140
0.43260209 0.62600676 0.51571169
0.32239357 0.85223840 0.39291697
0.37835090 0.85917714 0.64697016
0.17913209 0.71614256 0.56282233
0.25385161 0.42216812 0.61447719
0.30125436 0.17169710 0.63098823
0.55798512 0.68048401 0.47652727
0.27577483 0.28187169 0.39814639
0.38287717 0.56453238 0.39422280
0.48625136 0.32580800 0.54084874
position of ions in cartesian coordinates (Angst):
3.23228520 7.70967230 5.28287550
3.30702080 3.01658400 5.45351400
4.32602090 6.26006760 5.15711690
3.22393570 8.52238400 3.92916970
3.78350900 8.59177140 6.46970160
1.79132090 7.16142560 5.62822330
2.53851610 4.22168120 6.14477190
3.01254360 1.71697100 6.30988230
5.57985120 6.80484010 4.76527270
2.75774830 2.81871690 3.98146390
3.82877170 5.64532380 3.94222800
4.86251360 3.25808000 5.40848740
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2278
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7978291E+03 (-0.2597221E+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 = 1864.48615576
-Hartree energ DENC = -7357.09438369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60805350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01282200
eigenvalues EBANDS = -457.97179375
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.82907848 eV
energy without entropy = 797.84190048 energy(sigma->0) = 797.83335248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6957113E+03 (-0.6787965E+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 = 1864.48615576
-Hartree energ DENC = -7357.09438369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60805350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00187296
eigenvalues EBANDS = -1153.69782491
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.11774228 eV
energy without entropy = 102.11586932 energy(sigma->0) = 102.11711796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1656727E+03 (-0.1653386E+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 = 1864.48615576
-Hartree energ DENC = -7357.09438369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60805350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01299834
eigenvalues EBANDS = -1319.38160721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.55491464 eV
energy without entropy = -63.56791298 energy(sigma->0) = -63.55924742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4587029E+01 (-0.4570202E+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 = 1864.48615576
-Hartree energ DENC = -7357.09438369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60805350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -1323.96723617
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.14194409 eV
energy without entropy = -68.15354194 energy(sigma->0) = -68.14581004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.5365431E-01 (-0.5352494E-01)
number of electron 75.9999955 magnetization
augmentation part 12.0598893 magnetization
Broyden mixing:
rms(total) = 0.19833E+01 rms(broyden)= 0.19788E+01
rms(prec ) = 0.22683E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7357.09438369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60805350
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1324.02088902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.19559840 eV
energy without entropy = -68.20719479 energy(sigma->0) = -68.19946386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4570960E+01 (-0.1878284E+01)
number of electron 75.9999954 magnetization
augmentation part 11.2318176 magnetization
Broyden mixing:
rms(total) = 0.10943E+01 rms(broyden)= 0.10936E+01
rms(prec ) = 0.11442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7456.46840690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20792966
PAW double counting = 6581.81332310 -6596.54676801
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1223.86097195
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.62463813 eV
energy without entropy = -63.63623455 energy(sigma->0) = -63.62850360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 958
total energy-change (2. order) : 0.1470093E+00 (-0.9166806E-01)
number of electron 75.9999955 magnetization
augmentation part 11.2020567 magnetization
Broyden mixing:
rms(total) = 0.39804E+00 rms(broyden)= 0.39801E+00
rms(prec ) = 0.43076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
1.0623 1.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7468.59675247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07862350
PAW double counting = 8099.10710900 -8112.48091651
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1213.81594836
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47762883 eV
energy without entropy = -63.48922529 energy(sigma->0) = -63.48149432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1769975E-02 (-0.8963794E-02)
number of electron 75.9999955 magnetization
augmentation part 11.2052051 magnetization
Broyden mixing:
rms(total) = 0.13569E+00 rms(broyden)= 0.13568E+00
rms(prec ) = 0.15142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.3725 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7475.16842631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52120702
PAW double counting = 8899.82206394 -8912.41052503
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1208.47043447
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47585886 eV
energy without entropy = -63.48745530 energy(sigma->0) = -63.47972434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1056951E-01 (-0.1737644E-02)
number of electron 75.9999955 magnetization
augmentation part 11.2001501 magnetization
Broyden mixing:
rms(total) = 0.31804E-01 rms(broyden)= 0.31792E-01
rms(prec ) = 0.37934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.4341 1.6657 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7480.69746647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86647496
PAW double counting = 9313.25123300 -9325.45746369
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.67946216
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48642837 eV
energy without entropy = -63.49802481 energy(sigma->0) = -63.49029385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2117257E-02 (-0.4139137E-03)
number of electron 75.9999955 magnetization
augmentation part 11.1985815 magnetization
Broyden mixing:
rms(total) = 0.15125E-01 rms(broyden)= 0.15113E-01
rms(prec ) = 0.19287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
2.4803 1.8350 0.9731 0.9731 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7482.14449807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91548525
PAW double counting = 9280.84011873 -9293.02061885
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.30928868
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48854563 eV
energy without entropy = -63.50014207 energy(sigma->0) = -63.49241111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9542380E-03 (-0.5061097E-04)
number of electron 75.9999955 magnetization
augmentation part 11.1992355 magnetization
Broyden mixing:
rms(total) = 0.71176E-02 rms(broyden)= 0.71149E-02
rms(prec ) = 0.11063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.5460 2.1278 1.1649 1.1649 1.0185 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7482.49607826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91934041
PAW double counting = 9263.93582237 -9276.10989743
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.96894295
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48949986 eV
energy without entropy = -63.50109631 energy(sigma->0) = -63.49336535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1419852E-02 (-0.3341475E-04)
number of electron 75.9999955 magnetization
augmentation part 11.1998074 magnetization
Broyden mixing:
rms(total) = 0.33664E-02 rms(broyden)= 0.33635E-02
rms(prec ) = 0.64132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
2.7614 2.4136 1.4943 0.9931 0.9931 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7483.04134645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92477643
PAW double counting = 9241.05622804 -9253.23093720
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1201.42989653
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49091972 eV
energy without entropy = -63.50251616 energy(sigma->0) = -63.49478520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.8830283E-03 (-0.1357708E-04)
number of electron 75.9999955 magnetization
augmentation part 11.1993401 magnetization
Broyden mixing:
rms(total) = 0.30670E-02 rms(broyden)= 0.30662E-02
rms(prec ) = 0.45364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.8705 2.4100 2.0265 1.1243 1.1243 1.0517 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7483.50182141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93279958
PAW double counting = 9235.32716086 -9247.50480991
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.97538786
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49180274 eV
energy without entropy = -63.50339919 energy(sigma->0) = -63.49566823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.6745176E-03 (-0.8532680E-05)
number of electron 75.9999955 magnetization
augmentation part 11.1987481 magnetization
Broyden mixing:
rms(total) = 0.13087E-02 rms(broyden)= 0.13080E-02
rms(prec ) = 0.24295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
3.2808 2.5251 2.2355 1.3762 1.0359 1.0359 0.8823 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7483.86176791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93805266
PAW double counting = 9242.39881360 -9254.57633744
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.62149417
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49247726 eV
energy without entropy = -63.50407371 energy(sigma->0) = -63.49634274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.2733913E-03 (-0.2341001E-05)
number of electron 75.9999955 magnetization
augmentation part 11.1990303 magnetization
Broyden mixing:
rms(total) = 0.59577E-03 rms(broyden)= 0.59506E-03
rms(prec ) = 0.13522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
4.2301 2.6751 2.2255 1.7182 1.0646 1.0646 1.0708 0.9680 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7483.99542475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93630245
PAW double counting = 9243.71124601 -9255.88630939
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.48882097
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49275065 eV
energy without entropy = -63.50434710 energy(sigma->0) = -63.49661613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2111941E-03 (-0.1643914E-05)
number of electron 75.9999955 magnetization
augmentation part 11.1991457 magnetization
Broyden mixing:
rms(total) = 0.43090E-03 rms(broyden)= 0.43043E-03
rms(prec ) = 0.81063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
5.1511 2.7505 2.4353 1.8972 1.2236 1.2236 1.0965 1.0965 0.9484 0.9484
0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7484.11718240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93612890
PAW double counting = 9244.06857224 -9256.24340098
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.36733560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49296185 eV
energy without entropy = -63.50455829 energy(sigma->0) = -63.49682733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1298691E-03 (-0.7299423E-06)
number of electron 75.9999955 magnetization
augmentation part 11.1990663 magnetization
Broyden mixing:
rms(total) = 0.24105E-03 rms(broyden)= 0.24093E-03
rms(prec ) = 0.43133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
6.0893 2.9509 2.5288 2.0959 1.6688 1.0975 1.0975 1.1747 0.9280 0.9280
0.9399 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7484.18429982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93742104
PAW double counting = 9244.20640350 -9256.38178151
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.30109092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49309172 eV
energy without entropy = -63.50468816 energy(sigma->0) = -63.49695720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5770179E-04 (-0.3098476E-06)
number of electron 75.9999955 magnetization
augmentation part 11.1990594 magnetization
Broyden mixing:
rms(total) = 0.12110E-03 rms(broyden)= 0.12105E-03
rms(prec ) = 0.22842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
6.5734 3.2030 2.6241 2.4164 1.6516 1.3095 1.3095 1.0841 1.0841 0.9406
0.9406 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7484.20347808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93739195
PAW double counting = 9243.67297769 -9255.84841850
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.28187848
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49314942 eV
energy without entropy = -63.50474586 energy(sigma->0) = -63.49701490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3159714E-04 (-0.1832558E-06)
number of electron 75.9999955 magnetization
augmentation part 11.1990941 magnetization
Broyden mixing:
rms(total) = 0.11770E-03 rms(broyden)= 0.11765E-03
rms(prec ) = 0.15269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
7.0965 3.7279 2.6966 2.3500 1.9462 1.4894 1.1057 1.1057 0.9345 0.9345
1.0876 1.0876 0.9642 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7484.20334565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93699010
PAW double counting = 9243.32917415 -9255.50441972
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.28183590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49318101 eV
energy without entropy = -63.50477746 energy(sigma->0) = -63.49704650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.8032021E-05 (-0.4748930E-07)
number of electron 75.9999955 magnetization
augmentation part 11.1990941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1864.48615576
-Hartree energ DENC = -7484.20761717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93710463
PAW double counting = 9243.48176127 -9255.65701060
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1200.27768317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49318905 eV
energy without entropy = -63.50478549 energy(sigma->0) = -63.49705453
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.0342 2 -95.7997 3 -76.7583 4 -86.0489 5 -86.0767
6 -86.0512 7 -85.6724 8 -85.6633 9 -86.3228 10 -85.6399
11 -86.2739 12 -85.7097
E-fermi : -6.2145 XC(G=0): -2.1680 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6385 2.00000
2 -30.6875 2.00000
3 -30.5468 2.00000
4 -30.0522 2.00000
5 -30.0291 2.00000
6 -29.7904 2.00000
7 -29.7000 2.00000
8 -29.6250 2.00000
9 -29.6184 2.00000
10 -19.9866 2.00000
11 -14.5232 2.00000
12 -14.0129 2.00000
13 -13.8435 2.00000
14 -13.0312 2.00000
15 -12.4795 2.00000
16 -12.3220 2.00000
17 -12.1921 2.00000
18 -12.1445 2.00000
19 -12.1026 2.00000
20 -11.7721 2.00000
21 -10.9857 2.00000
22 -10.9380 2.00000
23 -10.9145 2.00000
24 -10.6906 2.00000
25 -10.6185 2.00000
26 -10.5085 2.00000
27 -10.4950 2.00000
28 -10.4463 2.00000
29 -10.4254 2.00000
30 -10.2922 2.00000
31 -9.9121 2.00000
32 -9.7783 2.00000
33 -9.6401 2.00000
34 -9.5636 2.00000
35 -9.5266 2.00000
36 -9.5033 2.00000
37 -9.3846 2.00000
38 -6.3814 1.99661
39 -1.7605 -0.00000
40 -1.3423 -0.00000
41 -0.7487 0.00000
42 0.3199 0.00000
43 1.1921 0.00000
44 1.3628 0.00000
45 1.4374 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6395 2.00000
2 -30.6888 2.00000
3 -30.5480 2.00000
4 -30.0538 2.00000
5 -30.0305 2.00000
6 -29.7919 2.00000
7 -29.7013 2.00000
8 -29.6262 2.00000
9 -29.6198 2.00000
10 -19.9869 2.00000
11 -14.5241 2.00000
12 -14.0137 2.00000
13 -13.8444 2.00000
14 -13.0322 2.00000
15 -12.4805 2.00000
16 -12.3230 2.00000
17 -12.1931 2.00000
18 -12.1454 2.00000
19 -12.1037 2.00000
20 -11.7731 2.00000
21 -10.9868 2.00000
22 -10.9395 2.00000
23 -10.9155 2.00000
24 -10.6917 2.00000
25 -10.6196 2.00000
26 -10.5096 2.00000
27 -10.4965 2.00000
28 -10.4477 2.00000
29 -10.4267 2.00000
30 -10.2936 2.00000
31 -9.9137 2.00000
32 -9.7801 2.00000
33 -9.6416 2.00000
34 -9.5652 2.00000
35 -9.5284 2.00000
36 -9.5047 2.00000
37 -9.3862 2.00000
38 -6.3827 1.99950
39 -1.7634 -0.00000
40 -1.3588 -0.00000
41 -0.6888 0.00000
42 0.3461 0.00000
43 0.7518 0.00000
44 1.4709 0.00000
45 1.5997 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6394 2.00000
2 -30.6889 2.00000
3 -30.5483 2.00000
4 -30.0533 2.00000
5 -30.0303 2.00000
6 -29.7925 2.00000
7 -29.7011 2.00000
8 -29.6262 2.00000
9 -29.6198 2.00000
10 -19.9870 2.00000
11 -14.5240 2.00000
12 -14.0133 2.00000
13 -13.8450 2.00000
14 -13.0323 2.00000
15 -12.4938 2.00000
16 -12.3230 2.00000
17 -12.1592 2.00000
18 -12.1464 2.00000
19 -12.1041 2.00000
20 -11.7948 2.00000
21 -10.9630 2.00000
22 -10.9507 2.00000
23 -10.9119 2.00000
24 -10.6910 2.00000
25 -10.6143 2.00000
26 -10.5252 2.00000
27 -10.4992 2.00000
28 -10.4857 2.00000
29 -10.4022 2.00000
30 -10.2912 2.00000
31 -9.9144 2.00000
32 -9.7766 2.00000
33 -9.6239 2.00000
34 -9.5663 2.00000
35 -9.5274 2.00000
36 -9.5133 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.888 27.756 0.004 0.001 -0.004 0.008 0.002 -0.008
27.756 38.743 0.006 0.002 -0.006 0.012 0.003 -0.011
0.004 0.006 4.385 -0.000 0.002 8.182 -0.001 0.004
0.001 0.002 -0.000 4.387 0.001 -0.001 8.187 0.001
-0.004 -0.006 0.002 0.001 4.386 0.004 0.001 8.184
0.008 0.012 8.182 -0.001 0.004 15.279 -0.001 0.008
0.002 0.003 -0.001 8.187 0.001 -0.001 15.287 0.002
-0.008 -0.011 0.004 0.001 8.184 0.008 0.002 15.281
total augmentation occupancy for first ion, spin component: 1
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1.164 -0.810 5.383 -0.213 0.854 -1.751 0.092 -0.384
0.280 -0.193 -0.213 6.475 0.154 0.093 -2.236 -0.070
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0.364 -0.235 -0.384 -0.070 -1.920 0.162 0.028 0.675
------------------------ 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 -460.80043 3364.88501 -1039.60317 210.94598 23.04098 -164.71025
Hartree 1450.90369 5083.22449 950.08479 99.64402 -17.23566 -146.82691
E(xc) -408.65529 -408.93528 -408.79350 0.36042 0.14748 0.01575
Local -2067.06027 -9557.20870 -993.64951 -284.56695 8.52871 311.88288
n-local -303.24963 -308.99140 -304.47882 2.75431 3.11174 -0.70791
augment 149.80135 153.87839 150.10976 -3.28826 -1.63380 -0.00348
Kinetic 1608.57338 1642.85129 1615.39850 -25.13474 -16.09303 0.48518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4085725 -10.2175577 -10.8533197 0.7147742 -0.1335795 0.1352491
in kB -16.6763789 -16.3703394 -17.3889428 1.1451950 -0.2140180 0.2166931
external PRESSURE = -16.8118870 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
-----------------------------------------------------------------------------------------------
0.255E+02 -.379E+02 -.229E+02 -.246E+02 0.371E+02 0.226E+02 -.946E+00 0.724E+00 0.269E+00 0.185E-03 -.621E-04 0.304E-04
0.140E+02 0.533E+02 -.222E+02 -.140E+02 -.538E+02 0.222E+02 -.311E+00 0.573E+00 -.464E-01 0.172E-03 -.656E-04 -.272E-03
-.612E+02 0.356E+02 -.190E+03 0.573E+02 -.544E+02 0.223E+03 0.379E+01 0.188E+02 -.331E+02 -.112E-04 0.133E-03 0.231E-03
0.589E+02 -.218E+03 0.342E+03 -.591E+02 0.243E+03 -.386E+03 0.131E+00 -.258E+02 0.437E+02 0.117E-03 0.612E-04 0.277E-03
-.106E+03 -.173E+03 -.328E+03 0.123E+03 0.202E+03 0.366E+03 -.176E+02 -.288E+02 -.384E+02 0.257E-04 -.271E-03 -.329E-03
0.408E+03 -.231E+00 -.109E+03 -.455E+03 -.177E+02 0.120E+03 0.465E+02 0.179E+02 -.113E+02 0.416E-03 0.150E-03 -.116E-03
0.253E+03 -.697E+02 -.262E+03 -.277E+03 0.107E+03 0.284E+03 0.244E+02 -.373E+02 -.217E+02 0.180E-03 -.195E-03 -.434E-03
0.932E+02 0.206E+03 -.241E+03 -.102E+03 -.247E+03 0.269E+03 0.923E+01 0.406E+02 -.274E+02 0.129E-03 0.733E-04 -.250E-03
-.511E+03 -.121E+03 0.722E+02 0.553E+03 0.134E+03 -.837E+02 -.413E+02 -.134E+02 0.114E+02 0.511E-03 0.135E-03 0.191E-04
0.173E+03 0.121E+03 0.362E+03 -.190E+03 -.127E+03 -.408E+03 0.173E+02 0.595E+01 0.469E+02 0.116E-03 -.713E-04 -.332E-04
0.511E+02 0.127E+03 0.431E+03 -.627E+02 -.146E+03 -.465E+03 0.117E+02 0.197E+02 0.348E+02 -.509E-04 -.102E-03 -.219E-04
-.401E+03 0.859E+02 -.377E+02 0.452E+03 -.778E+02 0.362E+02 -.504E+02 -.805E+01 0.164E+01 0.270E-04 0.114E-04 -.179E-03
-----------------------------------------------------------------------------------------------
-.252E+01 0.912E+01 -.684E+01 -.568E-13 0.000E+00 -.711E-13 0.252E+01 -.912E+01 0.684E+01 0.182E-02 -.203E-03 -.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23229 7.70967 5.28288 0.004197 -0.059274 -0.044245
3.30702 3.01658 5.45351 -0.353902 0.031491 0.005434
4.32602 6.26007 5.15712 -0.064893 0.010943 0.050484
3.22394 8.52238 3.92917 -0.063012 0.097668 -0.022391
3.78351 8.59177 6.46970 0.049656 0.008557 0.040418
1.79132 7.16143 5.62822 0.052259 0.039811 -0.047644
2.53852 4.22168 6.14477 0.101436 -0.125119 -0.033448
3.01254 1.71697 6.30988 0.004878 -0.097659 -0.046646
5.57985 6.80484 4.76527 0.063380 0.081311 -0.029307
2.75775 2.81872 3.98146 0.011977 -0.047481 0.074684
3.82877 5.64532 3.94223 0.020742 0.034467 0.004690
4.86251 3.25808 5.40849 0.173281 0.025287 0.047970
-----------------------------------------------------------------------------------
total drift: 0.002635 -0.002655 -0.002568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4931890467 eV
energy without entropy= -63.5047854937 energy(sigma->0) = -63.49705453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.638 0.945 0.492 2.075
2 0.613 0.958 0.559 2.129
3 1.062 1.837 0.038 2.938
4 1.476 3.747 0.006 5.229
5 1.476 3.747 0.006 5.229
6 1.476 3.746 0.006 5.228
7 1.474 3.751 0.006 5.231
8 1.474 3.752 0.006 5.232
9 1.494 3.644 0.011 5.149
10 1.475 3.750 0.006 5.231
11 1.494 3.642 0.010 5.146
12 1.475 3.752 0.006 5.234
--------------------------------------------------
tot 15.63 37.27 1.15 54.05
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 175.046
User time (sec): 174.214
System time (sec): 0.832
Elapsed time (sec): 175.228
Maximum memory used (kb): 907728.
Average memory used (kb): N/A
Minor page faults: 166380
Major page faults: 0
Voluntary context switches: 2509