./neb0_image09_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 04:36:40
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 0.772 0.528- 5 1.58 4 1.58 6 1.58 3 1.82
2 0.331 0.300 0.545- 12 1.58 10 1.58 8 1.58 7 1.59
3 0.432 0.627 0.516- 9 1.43 11 1.45 1 1.82
4 0.321 0.854 0.393- 1 1.58
5 0.377 0.860 0.648- 1 1.58
6 0.179 0.716 0.562- 1 1.58
7 0.254 0.421 0.614- 2 1.59
8 0.304 0.171 0.632- 2 1.58
9 0.559 0.681 0.478- 3 1.43
10 0.274 0.278 0.399- 2 1.58
11 0.383 0.568 0.393- 3 1.45
12 0.487 0.325 0.539- 2 1.58
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)
0.323296990 0.771926580 0.528250140
0.331061560 0.300319900 0.545270600
0.432232710 0.626779030 0.515689710
0.321388770 0.853936010 0.393224340
0.377318230 0.860128800 0.647520290
0.179363100 0.715946050 0.561937560
0.254225130 0.421043000 0.614050820
0.303531610 0.170558370 0.631912970
0.558520260 0.681204840 0.477872000
0.274135630 0.278268120 0.399193470
0.382721540 0.567546720 0.393158560
0.486608160 0.325094380 0.539190300
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)
0.32329699 0.77192658 0.52825014
0.33106156 0.30031990 0.54527060
0.43223271 0.62677903 0.51568971
0.32138877 0.85393601 0.39322434
0.37731823 0.86012880 0.64752029
0.17936310 0.71594605 0.56193756
0.25422513 0.42104300 0.61405082
0.30353161 0.17055837 0.63191297
0.55852026 0.68120484 0.47787200
0.27413563 0.27826812 0.39919347
0.38272154 0.56754672 0.39315856
0.48660816 0.32509438 0.53919030
position of ions in cartesian coordinates (Angst):
3.23296990 7.71926580 5.28250140
3.31061560 3.00319900 5.45270600
4.32232710 6.26779030 5.15689710
3.21388770 8.53936010 3.93224340
3.77318230 8.60128800 6.47520290
1.79363100 7.15946050 5.61937560
2.54225130 4.21043000 6.14050820
3.03531610 1.70558370 6.31912970
5.58520260 6.81204840 4.77872000
2.74135630 2.78268120 3.99193470
3.82721540 5.67546720 3.93158560
4.86608160 3.25094380 5.39190300
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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 2280
Maximum index for augmentation-charges 4063 (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) : 0.7974303E+03 (-0.2597139E+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 = 1852.07269835
-Hartree energ DENC = -7344.99990209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58451692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00583751
eigenvalues EBANDS = -458.03501067
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.43033365 eV
energy without entropy = 797.43617116 energy(sigma->0) = 797.43227948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6955849E+03 (-0.6786922E+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 = 1852.07269835
-Hartree energ DENC = -7344.99990209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58451692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00211504
eigenvalues EBANDS = -1153.62789449
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.84540238 eV
energy without entropy = 101.84328734 energy(sigma->0) = 101.84469737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.1653464E+03 (-0.1649976E+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 = 1852.07269835
-Hartree energ DENC = -7344.99990209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58451692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161391
eigenvalues EBANDS = -1318.98384282
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.50104709 eV
energy without entropy = -63.51266100 energy(sigma->0) = -63.50491839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4639941E+01 (-0.4624239E+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 = 1852.07269835
-Hartree energ DENC = -7344.99990209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58451692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162125
eigenvalues EBANDS = -1323.62379109
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.14098801 eV
energy without entropy = -68.15260926 energy(sigma->0) = -68.14486176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5884899E-01 (-0.5868997E-01)
number of electron 75.9999996 magnetization
augmentation part 12.0583275 magnetization
Broyden mixing:
rms(total) = 0.19811E+01 rms(broyden)= 0.19766E+01
rms(prec ) = 0.22665E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7344.99990209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58451692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1323.68261523
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.19983700 eV
energy without entropy = -68.21143340 energy(sigma->0) = -68.20370247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) : 0.4570604E+01 (-0.1879927E+01)
number of electron 75.9999995 magnetization
augmentation part 11.2302216 magnetization
Broyden mixing:
rms(total) = 0.10939E+01 rms(broyden)= 0.10932E+01
rms(prec ) = 0.11438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7444.33390599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18363610
PAW double counting = 6578.78576346 -6593.51608839
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1223.56543709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.62923338 eV
energy without entropy = -63.64082978 energy(sigma->0) = -63.63309885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 971
total energy-change (2. order) : 0.1470651E+00 (-0.9130857E-01)
number of electron 75.9999996 magnetization
augmentation part 11.1999141 magnetization
Broyden mixing:
rms(total) = 0.39778E+00 rms(broyden)= 0.39775E+00
rms(prec ) = 0.43048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
1.0621 1.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7456.36991736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05001895
PAW double counting = 8091.40924943 -8104.78055845
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1213.60775943
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48216824 eV
energy without entropy = -63.49376473 energy(sigma->0) = -63.48603374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.1505447E-02 (-0.8912388E-02)
number of electron 75.9999997 magnetization
augmentation part 11.2034792 magnetization
Broyden mixing:
rms(total) = 0.13556E+00 rms(broyden)= 0.13555E+00
rms(prec ) = 0.15130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.3732 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7462.88229669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49086187
PAW double counting = 8889.10330763 -8901.68418095
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1208.32515324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48066279 eV
energy without entropy = -63.49225926 energy(sigma->0) = -63.48452828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1070685E-01 (-0.1746694E-02)
number of electron 75.9999997 magnetization
augmentation part 11.1981535 magnetization
Broyden mixing:
rms(total) = 0.31777E-01 rms(broyden)= 0.31765E-01
rms(prec ) = 0.37806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.4360 1.6666 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7468.43083675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83882128
PAW double counting = 9301.88456438 -9314.08216519
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1203.51855196
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49136965 eV
energy without entropy = -63.50296611 energy(sigma->0) = -63.49523513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2168771E-02 (-0.4189276E-03)
number of electron 75.9999997 magnetization
augmentation part 11.1966197 magnetization
Broyden mixing:
rms(total) = 0.15177E-01 rms(broyden)= 0.15166E-01
rms(prec ) = 0.19219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
2.4796 1.8344 0.9686 0.9686 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7469.84896215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88662955
PAW double counting = 9268.82049252 -9280.99244521
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -1202.17605173
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49353842 eV
energy without entropy = -63.50513489 energy(sigma->0) = -63.49740391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.9639385E-03 (-0.4985383E-04)
number of electron 75.9999997 magnetization
augmentation part 11.1972778 magnetization
Broyden mixing:
rms(total) = 0.72156E-02 rms(broyden)= 0.72131E-02
rms(prec ) = 0.11032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.5465 2.1233 1.1668 1.1668 1.0231 0.8075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7470.18845332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89030773
PAW double counting = 9251.82449774 -9263.99009093
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1201.84756219
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49450236 eV
energy without entropy = -63.50609883 energy(sigma->0) = -63.49836785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1444620E-02 (-0.3370054E-04)
number of electron 75.9999997 magnetization
augmentation part 11.1978573 magnetization
Broyden mixing:
rms(total) = 0.33598E-02 rms(broyden)= 0.33569E-02
rms(prec ) = 0.63235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.7656 2.4205 1.4992 0.9889 0.9889 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7470.72466806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89561630
PAW double counting = 9228.77778512 -9240.94381380
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1201.31766513
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49594698 eV
energy without entropy = -63.50754345 energy(sigma->0) = -63.49981247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.8878556E-03 (-0.1336939E-04)
number of electron 75.9999997 magnetization
augmentation part 11.1974098 magnetization
Broyden mixing:
rms(total) = 0.30456E-02 rms(broyden)= 0.30448E-02
rms(prec ) = 0.44704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.8528 2.3849 2.0250 1.1207 1.1207 1.0516 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.17406315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90341505
PAW double counting = 9223.02033283 -9235.18922595
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.87409222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49683483 eV
energy without entropy = -63.50843130 energy(sigma->0) = -63.50070032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.6653107E-03 (-0.7812626E-05)
number of electron 75.9999997 magnetization
augmentation part 11.1968178 magnetization
Broyden mixing:
rms(total) = 0.12430E-02 rms(broyden)= 0.12423E-02
rms(prec ) = 0.23758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
3.2796 2.5270 2.2155 1.3853 0.8915 1.0365 1.0365 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.51864874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90857380
PAW double counting = 9230.20436467 -9242.37311943
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.53546905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49750014 eV
energy without entropy = -63.50909662 energy(sigma->0) = -63.50136563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.2844719E-03 (-0.2432253E-05)
number of electron 75.9999997 magnetization
augmentation part 11.1971157 magnetization
Broyden mixing:
rms(total) = 0.55611E-03 rms(broyden)= 0.55536E-03
rms(prec ) = 0.13010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
4.2628 2.6846 2.2327 1.7306 1.0712 1.0712 1.0987 0.9595 0.9359 0.9359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.65967441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90673214
PAW double counting = 9231.33206923 -9243.49838550
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.39532469
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49778461 eV
energy without entropy = -63.50938109 energy(sigma->0) = -63.50165010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1991038E-03 (-0.1565825E-05)
number of electron 75.9999997 magnetization
augmentation part 11.1972048 magnetization
Broyden mixing:
rms(total) = 0.41520E-03 rms(broyden)= 0.41481E-03
rms(prec ) = 0.78027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
5.1763 2.7658 2.4529 1.8390 1.2847 1.2847 1.0767 1.0767 0.9507 0.9507
0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.78549995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90686521
PAW double counting = 9231.85606687 -9244.02230050
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.26991395
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49798372 eV
energy without entropy = -63.50958019 energy(sigma->0) = -63.50184921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1244097E-03 (-0.7116702E-06)
number of electron 75.9999997 magnetization
augmentation part 11.1971142 magnetization
Broyden mixing:
rms(total) = 0.25349E-03 rms(broyden)= 0.25339E-03
rms(prec ) = 0.42931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
6.1182 2.9807 2.5315 2.1410 1.6958 1.1035 1.1035 1.1933 0.9307 0.9307
0.9429 1.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.85406705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90824535
PAW double counting = 9232.00257710 -9244.16939478
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.20226736
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49810813 eV
energy without entropy = -63.50970460 energy(sigma->0) = -63.50197362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.5711937E-04 (-0.3053906E-06)
number of electron 75.9999997 magnetization
augmentation part 11.1971248 magnetization
Broyden mixing:
rms(total) = 0.11309E-03 rms(broyden)= 0.11303E-03
rms(prec ) = 0.21366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
6.5903 3.2460 2.6307 2.4015 1.6267 1.3388 1.3388 1.0837 1.0837 0.9402
0.9402 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.87023266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90802522
PAW double counting = 9231.32257520 -9243.48935480
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.18597682
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49816525 eV
energy without entropy = -63.50976172 energy(sigma->0) = -63.50203074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2958764E-04 (-0.1735774E-06)
number of electron 75.9999997 magnetization
augmentation part 11.1971653 magnetization
Broyden mixing:
rms(total) = 0.12322E-03 rms(broyden)= 0.12317E-03
rms(prec ) = 0.15667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.1422 3.7956 2.7148 2.3770 1.9560 1.5260 1.1037 1.1037 1.1541 0.9337
0.9337 1.0197 0.9668 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.86982202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90760831
PAW double counting = 9231.05288949 -9243.21942546
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.18624377
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49819483 eV
energy without entropy = -63.50979131 energy(sigma->0) = -63.50206033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.7333771E-05 (-0.4485035E-07)
number of electron 75.9999997 magnetization
augmentation part 11.1971653 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1852.07269835
-Hartree energ DENC = -7471.87466269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90775555
PAW double counting = 9231.19458964 -9243.36116021
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1200.18152306
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49820217 eV
energy without entropy = -63.50979864 energy(sigma->0) = -63.50206766
--------------------------------------------------------------------------------------------------------
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 -96.0328 2 -95.8083 3 -76.7722 4 -86.0439 5 -86.0741
6 -86.0262 7 -85.6849 8 -85.6524 9 -86.3032 10 -85.6522
11 -86.2988 12 -85.7162
E-fermi : -6.2395 XC(G=0): -2.1696 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6242 2.00000
2 -30.6744 2.00000
3 -30.5486 2.00000
4 -30.0454 2.00000
5 -30.0102 2.00000
6 -29.7903 2.00000
7 -29.7036 2.00000
8 -29.6344 2.00000
9 -29.6170 2.00000
10 -20.0015 2.00000
11 -14.5162 2.00000
12 -14.0173 2.00000
13 -13.8422 2.00000
14 -13.0237 2.00000
15 -12.4702 2.00000
16 -12.3124 2.00000
17 -12.1838 2.00000
18 -12.1484 2.00000
19 -12.1105 2.00000
20 -11.7714 2.00000
21 -10.9771 2.00000
22 -10.9275 2.00000
23 -10.9022 2.00000
24 -10.6870 2.00000
25 -10.6254 2.00000
26 -10.5133 2.00000
27 -10.4967 2.00000
28 -10.4426 2.00000
29 -10.4209 2.00000
30 -10.2826 2.00000
31 -9.9011 2.00000
32 -9.7853 2.00000
33 -9.6417 2.00000
34 -9.5706 2.00000
35 -9.5258 2.00000
36 -9.5078 2.00000
37 -9.3952 2.00000
38 -6.4063 1.99656
39 -1.7660 -0.00000
40 -1.3893 -0.00000
41 -0.7550 0.00000
42 0.3141 0.00000
43 1.1867 0.00000
44 1.3518 0.00000
45 1.4362 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6251 2.00000
2 -30.6757 2.00000
3 -30.5498 2.00000
4 -30.0470 2.00000
5 -30.0116 2.00000
6 -29.7918 2.00000
7 -29.7050 2.00000
8 -29.6356 2.00000
9 -29.6184 2.00000
10 -20.0018 2.00000
11 -14.5170 2.00000
12 -14.0181 2.00000
13 -13.8431 2.00000
14 -13.0248 2.00000
15 -12.4712 2.00000
16 -12.3134 2.00000
17 -12.1848 2.00000
18 -12.1493 2.00000
19 -12.1116 2.00000
20 -11.7725 2.00000
21 -10.9782 2.00000
22 -10.9290 2.00000
23 -10.9032 2.00000
24 -10.6881 2.00000
25 -10.6266 2.00000
26 -10.5145 2.00000
27 -10.4981 2.00000
28 -10.4438 2.00000
29 -10.4222 2.00000
30 -10.2840 2.00000
31 -9.9027 2.00000
32 -9.7870 2.00000
33 -9.6431 2.00000
34 -9.5721 2.00000
35 -9.5276 2.00000
36 -9.5092 2.00000
37 -9.3969 2.00000
38 -6.4076 1.99942
39 -1.7691 -0.00000
40 -1.4045 -0.00000
41 -0.6966 0.00000
42 0.3398 0.00000
43 0.7471 0.00000
44 1.4680 0.00000
45 1.6000 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6251 2.00000
2 -30.6758 2.00000
3 -30.5502 2.00000
4 -30.0465 2.00000
5 -30.0113 2.00000
6 -29.7924 2.00000
7 -29.7048 2.00000
8 -29.6357 2.00000
9 -29.6181 2.00000
10 -20.0018 2.00000
11 -14.5169 2.00000
12 -14.0176 2.00000
13 -13.8436 2.00000
14 -13.0248 2.00000
15 -12.4859 2.00000
16 -12.3119 2.00000
17 -12.1536 2.00000
18 -12.1465 2.00000
19 -12.1120 2.00000
20 -11.7958 2.00000
21 -10.9540 2.00000
22 -10.9408 2.00000
23 -10.8992 2.00000
24 -10.6884 2.00000
25 -10.6189 2.00000
26 -10.5258 2.00000
27 -10.5020 2.00000
28 -10.4859 2.00000
29 -10.3978 2.00000
30 -10.2819 2.00000
31 -9.9033 2.00000
32 -9.7831 2.00000
33 -9.6267 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
19.887 27.756 0.004 0.001 -0.004 0.008 0.002 -0.007
27.756 38.742 0.006 0.002 -0.005 0.012 0.003 -0.010
0.004 0.006 4.385 -0.000 0.002 8.182 -0.001 0.004
0.001 0.002 -0.000 4.387 0.000 -0.001 8.187 0.001
-0.004 -0.005 0.002 0.000 4.385 0.004 0.001 8.184
0.008 0.012 8.182 -0.001 0.004 15.278 -0.001 0.007
0.002 0.003 -0.001 8.187 0.001 -0.001 15.286 0.002
-0.007 -0.010 0.004 0.001 8.184 0.007 0.002 15.281
total augmentation occupancy for first ion, spin component: 1
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1.136 -0.793 5.410 -0.210 0.840 -1.762 0.091 -0.378
0.286 -0.195 -0.210 6.449 0.176 0.092 -2.226 -0.078
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0.376 -0.242 -0.378 -0.078 -1.905 0.160 0.031 0.669
------------------------ 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 -467.30849 3363.79488 -1044.41842 200.75164 29.53084 -150.02145
Hartree 1444.95366 5082.87274 944.05515 92.71599 -13.08672 -137.56425
E(xc) -408.62401 -408.91739 -408.75667 0.35404 0.15132 0.02689
Local -2054.57885 -9556.22926 -982.44500 -267.87156 -2.12172 288.68116
n-local -303.18868 -308.97629 -304.45307 2.69288 3.07474 -0.57182
augment 149.76768 153.91924 150.07303 -3.24814 -1.62046 -0.09828
Kinetic 1608.29806 1643.10356 1615.02500 -24.75480 -16.00930 -0.35257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6019996 -10.3538914 -10.8413525 0.6400600 -0.0812940 0.0996723
in kB -16.9862834 -16.5887702 -17.3697692 1.0254897 -0.1302473 0.1596927
external PRESSURE = -16.9816076 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
-----------------------------------------------------------------------------------------------
0.236E+02 -.375E+02 -.231E+02 -.228E+02 0.367E+02 0.228E+02 -.858E+00 0.818E+00 0.217E+00 0.242E-03 -.521E-04 0.553E-04
0.128E+02 0.496E+02 -.214E+02 -.129E+02 -.503E+02 0.215E+02 -.199E+00 0.664E+00 -.281E-01 0.163E-03 -.688E-04 -.255E-03
-.610E+02 0.392E+02 -.190E+03 0.571E+02 -.582E+02 0.223E+03 0.393E+01 0.192E+02 -.329E+02 -.372E-04 0.155E-03 0.250E-03
0.595E+02 -.216E+03 0.341E+03 -.602E+02 0.242E+03 -.385E+03 0.597E+00 -.260E+02 0.436E+02 0.113E-03 0.212E-05 0.373E-03
-.104E+03 -.169E+03 -.329E+03 0.121E+03 0.198E+03 0.367E+03 -.172E+02 -.288E+02 -.385E+02 0.139E-05 -.307E-03 -.359E-03
0.408E+03 0.330E+01 -.108E+03 -.455E+03 -.215E+02 0.119E+03 0.464E+02 0.183E+02 -.109E+02 0.570E-03 0.220E-03 -.150E-03
0.251E+03 -.715E+02 -.260E+03 -.275E+03 0.109E+03 0.281E+03 0.244E+02 -.374E+02 -.217E+02 0.228E-03 -.232E-03 -.429E-03
0.880E+02 0.202E+03 -.245E+03 -.966E+02 -.242E+03 0.272E+03 0.860E+01 0.406E+02 -.276E+02 0.119E-03 0.862E-04 -.251E-03
-.510E+03 -.118E+03 0.672E+02 0.551E+03 0.131E+03 -.781E+02 -.411E+02 -.131E+02 0.109E+02 0.432E-03 0.146E-03 0.471E-04
0.175E+03 0.117E+03 0.359E+03 -.193E+03 -.124E+03 -.405E+03 0.181E+02 0.682E+01 0.465E+02 0.121E-03 -.676E-04 -.310E-05
0.518E+02 0.129E+03 0.433E+03 -.635E+02 -.148E+03 -.468E+03 0.117E+02 0.192E+02 0.352E+02 -.682E-04 -.814E-04 -.742E-05
-.400E+03 0.812E+02 -.314E+02 0.450E+03 -.730E+02 0.294E+02 -.503E+02 -.816E+01 0.207E+01 -.317E-04 0.124E-04 -.137E-03
-----------------------------------------------------------------------------------------------
-.402E+01 0.808E+01 -.678E+01 0.227E-12 -.568E-13 0.284E-13 0.402E+01 -.808E+01 0.679E+01 0.185E-02 -.186E-03 -.867E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23297 7.71927 5.28250 -0.070217 -0.020899 -0.028789
3.31062 3.00320 5.45271 -0.319124 -0.018270 0.043643
4.32233 6.26779 5.15690 0.027918 0.070212 0.022485
3.21389 8.53936 3.93224 -0.021960 0.070089 0.011636
3.77318 8.60129 6.47520 0.055508 -0.012004 0.013890
1.79363 7.15946 5.61938 0.059476 0.048252 -0.036041
2.54225 4.21043 6.14051 0.115360 -0.134457 -0.045226
3.03532 1.70558 6.31913 -0.000602 -0.066049 -0.025891
5.58520 6.81205 4.77872 -0.009772 0.044197 -0.008653
2.74136 2.78268 3.99193 0.027416 -0.011106 0.044143
3.82722 5.67547 3.93159 0.024541 -0.007476 -0.021921
4.86608 3.25094 5.39190 0.111456 0.037510 0.030724
-----------------------------------------------------------------------------------
total drift: 0.007079 0.000216 0.006257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4982021677 eV
energy without entropy= -63.5097986415 energy(sigma->0) = -63.50206766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.491 2.073
2 0.613 0.957 0.558 2.128
3 1.063 1.835 0.038 2.936
4 1.476 3.746 0.006 5.228
5 1.476 3.746 0.006 5.229
6 1.476 3.746 0.006 5.228
7 1.474 3.750 0.006 5.231
8 1.474 3.752 0.006 5.232
9 1.494 3.643 0.011 5.148
10 1.475 3.750 0.006 5.231
11 1.494 3.643 0.010 5.147
12 1.475 3.752 0.006 5.233
--------------------------------------------------
tot 15.63 37.26 1.15 54.04
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. 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): 175.551
User time (sec): 174.679
System time (sec): 0.872
Elapsed time (sec): 175.973
Maximum memory used (kb): 913188.
Average memory used (kb): N/A
Minor page faults: 158442
Major page faults: 0
Voluntary context switches: 4534