./iterations/neb0_image02_iter70_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:55:42
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 0.302 0.744 0.542- 6 1.58 5 1.58 4 1.59 3 1.73
2 0.295 0.425 0.534- 8 1.58 7 1.59 10 1.59 3 1.74
3 0.364 0.584 0.527- 9 1.44 1 1.73 2 1.74
4 0.318 0.821 0.403- 1 1.59
5 0.384 0.823 0.652- 1 1.58
6 0.149 0.740 0.582- 1 1.58
7 0.160 0.458 0.610- 2 1.59
8 0.378 0.321 0.621- 2 1.58
9 0.504 0.603 0.496- 3 1.44
10 0.251 0.360 0.395- 2 1.59
11 0.505 0.364 0.399- 12 1.43
12 0.614 0.330 0.486- 11 1.43
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)
0.302295030 0.744411190 0.541640650
0.295371450 0.424575420 0.534329920
0.364088020 0.583812480 0.526916050
0.317910820 0.820514650 0.403450560
0.384078400 0.822737950 0.652290720
0.149398680 0.739785310 0.582038270
0.160127630 0.458118160 0.609886850
0.377707270 0.321235940 0.621231860
0.503652560 0.603070920 0.495732740
0.250552910 0.360478690 0.395400640
0.505497630 0.363758390 0.398578890
0.613723340 0.330252700 0.485773600
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)
0.30229503 0.74441119 0.54164065
0.29537145 0.42457542 0.53432992
0.36408802 0.58381248 0.52691605
0.31791082 0.82051465 0.40345056
0.38407840 0.82273795 0.65229072
0.14939868 0.73978531 0.58203827
0.16012763 0.45811816 0.60988685
0.37770727 0.32123594 0.62123186
0.50365256 0.60307092 0.49573274
0.25055291 0.36047869 0.39540064
0.50549763 0.36375839 0.39857889
0.61372334 0.33025270 0.48577360
position of ions in cartesian coordinates (Angst):
3.02295030 7.44411190 5.41640650
2.95371450 4.24575420 5.34329920
3.64088020 5.83812480 5.26916050
3.17910820 8.20514650 4.03450560
3.84078400 8.22737950 6.52290720
1.49398680 7.39785310 5.82038270
1.60127630 4.58118160 6.09886850
3.77707270 3.21235940 6.21231860
5.03652560 6.03070920 4.95732740
2.50552910 3.60478690 3.95400640
5.05497630 3.63758390 3.98578890
6.13723340 3.30252700 4.85773600
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8039609E+03 (-0.2580933E+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 = 1802.44958984
-Hartree energ DENC = -7303.89018145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58362548
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00050551
eigenvalues EBANDS = -442.99646739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.96094064 eV
energy without entropy = 803.96043513 energy(sigma->0) = 803.96077214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6959053E+03 (-0.6790447E+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 = 1802.44958984
-Hartree energ DENC = -7303.89018145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58362548
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00391108
eigenvalues EBANDS = -1138.89736849
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.05562295 eV
energy without entropy = 108.05953403 energy(sigma->0) = 108.05692665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1677304E+03 (-0.1670029E+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 = 1802.44958984
-Hartree energ DENC = -7303.89018145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58362548
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.63310996
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67475796 eV
energy without entropy = -59.67620744 energy(sigma->0) = -59.67524112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5189306E+01 (-0.5174022E+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 = 1802.44958984
-Hartree energ DENC = -7303.89018145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58362548
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01299407
eigenvalues EBANDS = -1311.83396082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.86406423 eV
energy without entropy = -64.87705830 energy(sigma->0) = -64.86839559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.6010282E-01 (-0.5998789E-01)
number of electron 76.0000264 magnetization
augmentation part 11.8801408 magnetization
Broyden mixing:
rms(total) = 0.20606E+01 rms(broyden)= 0.20517E+01
rms(prec ) = 0.23497E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7303.89018145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58362548
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01300754
eigenvalues EBANDS = -1311.89407712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.92416706 eV
energy without entropy = -64.93717459 energy(sigma->0) = -64.92850290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5164656E+01 (-0.1779338E+01)
number of electron 76.0000238 magnetization
augmentation part 11.2019313 magnetization
Broyden mixing:
rms(total) = 0.10852E+01 rms(broyden)= 0.10844E+01
rms(prec ) = 0.11468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
1.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7390.06437258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41819111
PAW double counting = 6516.87016193 -6530.96800618
entropy T*S EENTRO = 0.01159671
eigenvalues EBANDS = -1224.20917586
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75951125 eV
energy without entropy = -59.77110796 energy(sigma->0) = -59.76337682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.2694165E+00 (-0.1232430E+00)
number of electron 76.0000236 magnetization
augmentation part 11.1532638 magnetization
Broyden mixing:
rms(total) = 0.42115E+00 rms(broyden)= 0.42109E+00
rms(prec ) = 0.45555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
1.1000 1.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7404.92008149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49696967
PAW double counting = 8012.69091876 -8025.76587224
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1211.18571946
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49009472 eV
energy without entropy = -59.50169114 energy(sigma->0) = -59.49396019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2034474E-01 (-0.1710908E-01)
number of electron 76.0000238 magnetization
augmentation part 11.1587981 magnetization
Broyden mixing:
rms(total) = 0.12826E+00 rms(broyden)= 0.12823E+00
rms(prec ) = 0.14494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3162 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7411.33520627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94404737
PAW double counting = 8819.30401260 -8831.74852716
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -1205.82776662
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46974998 eV
energy without entropy = -59.48134645 energy(sigma->0) = -59.47361547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5583689E-02 (-0.2402230E-02)
number of electron 76.0000237 magnetization
augmentation part 11.1568789 magnetization
Broyden mixing:
rms(total) = 0.34975E-01 rms(broyden)= 0.34897E-01
rms(prec ) = 0.42409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
2.3895 1.4415 1.0133 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7415.79950970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22280638
PAW double counting = 9108.16104190 -9120.37048852
entropy T*S EENTRO = 0.01160404
eigenvalues EBANDS = -1201.88288140
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47533367 eV
energy without entropy = -59.48693771 energy(sigma->0) = -59.47920168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1838539E-02 (-0.5673769E-03)
number of electron 76.0000237 magnetization
augmentation part 11.1551296 magnetization
Broyden mixing:
rms(total) = 0.17920E-01 rms(broyden)= 0.17914E-01
rms(prec ) = 0.23727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
2.4035 1.7554 1.0090 1.0090 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7416.97583908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27254501
PAW double counting = 9102.45734305 -9114.64055452
entropy T*S EENTRO = 0.01161341
eigenvalues EBANDS = -1200.78437371
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47717221 eV
energy without entropy = -59.48878562 energy(sigma->0) = -59.48104335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.1500878E-02 (-0.1323663E-03)
number of electron 76.0000237 magnetization
augmentation part 11.1560767 magnetization
Broyden mixing:
rms(total) = 0.68440E-02 rms(broyden)= 0.68335E-02
rms(prec ) = 0.12339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
2.3956 2.1122 1.1128 0.9927 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7417.57462629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28320518
PAW double counting = 9082.38755434 -9094.56045434
entropy T*S EENTRO = 0.01162480
eigenvalues EBANDS = -1200.20807041
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47867309 eV
energy without entropy = -59.49029789 energy(sigma->0) = -59.48254802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1276523E-02 (-0.2476655E-04)
number of electron 76.0000237 magnetization
augmentation part 11.1557880 magnetization
Broyden mixing:
rms(total) = 0.30379E-02 rms(broyden)= 0.30358E-02
rms(prec ) = 0.76478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.6811 2.5016 1.4350 1.0753 0.9319 0.9697 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7418.14376546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29799818
PAW double counting = 9073.25217098 -9085.42497484
entropy T*S EENTRO = 0.01164172
eigenvalues EBANDS = -1199.65511380
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47994961 eV
energy without entropy = -59.49159133 energy(sigma->0) = -59.48383018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1361093E-02 (-0.1949140E-04)
number of electron 76.0000237 magnetization
augmentation part 11.1555194 magnetization
Broyden mixing:
rms(total) = 0.23243E-02 rms(broyden)= 0.23232E-02
rms(prec ) = 0.47532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.8489 2.4150 1.7674 0.9901 0.9901 1.1566 0.9611 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7418.71602432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30881457
PAW double counting = 9065.96222660 -9078.13557841
entropy T*S EENTRO = 0.01166206
eigenvalues EBANDS = -1199.09450483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48131070 eV
energy without entropy = -59.49297277 energy(sigma->0) = -59.48519806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.8101502E-03 (-0.1047779E-04)
number of electron 76.0000237 magnetization
augmentation part 11.1555184 magnetization
Broyden mixing:
rms(total) = 0.14503E-02 rms(broyden)= 0.14495E-02
rms(prec ) = 0.30719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
3.0218 2.3028 2.3028 1.2393 0.9682 0.9682 1.0553 1.0553 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7418.98260892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31114873
PAW double counting = 9069.24887392 -9081.42109155
entropy T*S EENTRO = 0.01167469
eigenvalues EBANDS = -1198.83221134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48212085 eV
energy without entropy = -59.49379554 energy(sigma->0) = -59.48601242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5826560E-03 (-0.5759554E-05)
number of electron 76.0000237 magnetization
augmentation part 11.1555271 magnetization
Broyden mixing:
rms(total) = 0.73617E-03 rms(broyden)= 0.73426E-03
rms(prec ) = 0.15419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
4.3269 2.6492 2.3497 1.6379 0.9631 0.9631 1.0672 1.0263 1.0263 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7419.23682815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31262450
PAW double counting = 9072.22885971 -9084.40049566
entropy T*S EENTRO = 0.01168751
eigenvalues EBANDS = -1198.58064503
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48270351 eV
energy without entropy = -59.49439102 energy(sigma->0) = -59.48659935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1792962E-03 (-0.1693222E-05)
number of electron 76.0000237 magnetization
augmentation part 11.1555511 magnetization
Broyden mixing:
rms(total) = 0.50046E-03 rms(broyden)= 0.50026E-03
rms(prec ) = 0.97056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
4.9373 2.7423 2.3845 1.8763 0.9604 0.9604 1.1600 1.0958 1.0958 0.8473
0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7419.33983400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31266241
PAW double counting = 9072.11135994 -9084.28310376
entropy T*S EENTRO = 0.01169248
eigenvalues EBANDS = -1198.47775350
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48288281 eV
energy without entropy = -59.49457528 energy(sigma->0) = -59.48678030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1562153E-03 (-0.1142228E-05)
number of electron 76.0000237 magnetization
augmentation part 11.1555267 magnetization
Broyden mixing:
rms(total) = 0.27056E-03 rms(broyden)= 0.27021E-03
rms(prec ) = 0.53643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8296
5.9040 2.8004 2.3443 2.3443 1.5402 0.9561 0.9561 1.2124 1.0378 1.0378
0.8497 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7419.37774430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31263473
PAW double counting = 9071.98443567 -9084.15653640
entropy T*S EENTRO = 0.01169303
eigenvalues EBANDS = -1198.43961537
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48303902 eV
energy without entropy = -59.49473205 energy(sigma->0) = -59.48693670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.8240642E-04 (-0.5240539E-06)
number of electron 76.0000237 magnetization
augmentation part 11.1555288 magnetization
Broyden mixing:
rms(total) = 0.15904E-03 rms(broyden)= 0.15895E-03
rms(prec ) = 0.29060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9484
6.8040 3.1706 2.8067 2.4923 1.7507 1.2622 1.2622 0.9595 0.9595 1.0522
1.0522 0.8643 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7419.39154364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31254852
PAW double counting = 9071.58693542 -9083.75916786
entropy T*S EENTRO = 0.01169293
eigenvalues EBANDS = -1198.42568043
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48312143 eV
energy without entropy = -59.49481435 energy(sigma->0) = -59.48701907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.4231376E-04 (-0.3074228E-06)
number of electron 76.0000237 magnetization
augmentation part 11.1555335 magnetization
Broyden mixing:
rms(total) = 0.10887E-03 rms(broyden)= 0.10879E-03
rms(prec ) = 0.14902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.1041 3.6385 2.6157 2.3410 1.9231 1.2914 1.2914 0.9618 0.9618 1.0721
1.0721 1.0599 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7419.39603512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31245122
PAW double counting = 9071.47373781 -9083.64589715
entropy T*S EENTRO = 0.01169269
eigenvalues EBANDS = -1198.42120681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48316374 eV
energy without entropy = -59.49485643 energy(sigma->0) = -59.48706130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.8898345E-05 (-0.7232088E-07)
number of electron 76.0000237 magnetization
augmentation part 11.1555335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1802.44958984
-Hartree energ DENC = -7419.39720695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31246176
PAW double counting = 9071.71045881 -9083.88257944
entropy T*S EENTRO = 0.01169267
eigenvalues EBANDS = -1198.42009311
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48317264 eV
energy without entropy = -59.49486531 energy(sigma->0) = -59.48707020
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6033 2 -95.7372 3 -75.0970 4 -85.5851 5 -85.5939
6 -85.7354 7 -85.5952 8 -85.7678 9 -86.1581 10 -85.7212
11 -87.8456 12 -87.5381
E-fermi : -6.3770 XC(G=0): -2.1826 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4314 2.00000
2 -30.5865 2.00000
3 -30.3514 2.00000
4 -30.2582 2.00000
5 -29.7328 2.00000
6 -29.6586 2.00000
7 -29.5767 2.00000
8 -29.5539 2.00000
9 -27.4141 2.00000
10 -20.6278 2.00000
11 -15.0525 2.00000
12 -14.6384 2.00000
13 -13.9159 2.00000
14 -13.0009 2.00000
15 -12.7658 2.00000
16 -12.4763 2.00000
17 -12.1925 2.00000
18 -12.1001 2.00000
19 -11.9427 2.00000
20 -11.9125 2.00000
21 -11.7656 2.00000
22 -10.9085 2.00000
23 -10.7359 2.00000
24 -10.6414 2.00000
25 -10.5698 2.00000
26 -10.5304 2.00000
27 -10.4920 2.00000
28 -10.4082 2.00000
29 -10.0803 2.00000
30 -10.0102 2.00000
31 -9.8041 2.00000
32 -9.7228 2.00000
33 -9.5409 2.00000
34 -9.4887 2.00000
35 -9.0766 2.00000
36 -8.9913 2.00000
37 -8.6721 2.00000
38 -6.5449 1.99888
39 -5.7574 -0.00011
40 -2.3163 -0.00000
41 -0.5961 0.00000
42 0.8603 0.00000
43 0.9959 0.00000
44 1.3948 0.00000
45 1.4731 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4325 2.00000
2 -30.5878 2.00000
3 -30.3528 2.00000
4 -30.2595 2.00000
5 -29.7340 2.00000
6 -29.6598 2.00000
7 -29.5782 2.00000
8 -29.5551 2.00000
9 -27.4157 2.00000
10 -20.6281 2.00000
11 -15.0535 2.00000
12 -14.6390 2.00000
13 -13.9167 2.00000
14 -13.0018 2.00000
15 -12.7668 2.00000
16 -12.4770 2.00000
17 -12.1937 2.00000
18 -12.1010 2.00000
19 -11.9436 2.00000
20 -11.9135 2.00000
21 -11.7667 2.00000
22 -10.9098 2.00000
23 -10.7374 2.00000
24 -10.6428 2.00000
25 -10.5713 2.00000
26 -10.5316 2.00000
27 -10.4936 2.00000
28 -10.4092 2.00000
29 -10.0820 2.00000
30 -10.0118 2.00000
31 -9.8054 2.00000
32 -9.7242 2.00000
33 -9.5425 2.00000
34 -9.4901 2.00000
35 -9.0794 2.00000
36 -8.9936 2.00000
37 -8.6740 2.00000
38 -6.5464 2.00223
39 -5.7616 -0.00012
40 -2.3252 -0.00000
41 -0.5306 0.00000
42 0.7372 0.00000
43 0.9280 0.00000
44 1.3620 0.00000
45 1.5366 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4327 2.00000
2 -30.5879 2.00000
3 -30.3525 2.00000
4 -30.2591 2.00000
5 -29.7343 2.00000
6 -29.6599 2.00000
7 -29.5782 2.00000
8 -29.5554 2.00000
9 -27.4156 2.00000
10 -20.6281 2.00000
11 -15.0535 2.00000
12 -14.6393 2.00000
13 -13.9164 2.00000
14 -13.0014 2.00000
15 -12.7667 2.00000
16 -12.4773 2.00000
17 -12.1938 2.00000
18 -12.0996 2.00000
19 -11.9453 2.00000
20 -11.9138 2.00000
21 -11.7667 2.00000
22 -10.9098 2.00000
23 -10.7338 2.00000
24 -10.6421 2.00000
25 -10.5685 2.00000
26 -10.5320 2.00000
27 -10.4984 2.00000
28 -10.4101 2.00000
29 -10.0825 2.00000
30 -10.0123 2.00000
31 -9.8048 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
19.836 27.683 0.005 0.000 -0.001 0.010 0.001 -0.002
27.683 38.641 0.007 0.000 -0.002 0.014 0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.185 -0.128 -0.156 -0.011 -2.137 0.074 0.005 0.764
------------------------ 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 1047.43762 2014.62664 -1259.61959 -370.21510 142.77329 -277.15437
Hartree 2721.74133 3899.08336 798.57492 -289.94749 138.87128 -276.53919
E(xc) -407.52220 -408.46671 -408.38829 -0.04793 -0.01922 -0.06299
Local -4811.63206 -7041.50880 -640.50150 650.75725 -291.19690 574.29284
n-local -300.26053 -308.48951 -310.07810 -1.43069 -1.49075 4.17702
augment 143.80111 157.17107 151.14496 1.77995 1.92255 -4.91915
Kinetic 1576.79200 1656.30752 1637.85215 8.36574 9.23814 -20.36118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5640884 -11.1978014 -10.9368036 -0.7382571 0.0983884 -0.5670108
in kB -15.3233656 -17.9408635 -17.5226988 -1.1828187 0.1576357 -0.9084519
external PRESSURE = -16.9289760 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
-----------------------------------------------------------------------------------------------
0.259E+02 -.567E+02 -.962E+01 -.258E+02 0.553E+02 0.957E+01 -.111E+00 0.139E+01 0.395E-01 0.738E-04 -.102E-03 -.821E-04
0.423E+02 0.289E+02 -.137E+02 -.443E+02 -.269E+02 0.155E+02 0.184E+01 -.160E+01 -.176E+01 -.215E-04 0.866E-04 -.134E-03
0.614E+02 -.207E+02 -.314E+02 -.741E+02 0.186E+02 0.365E+02 0.127E+02 0.200E+01 -.504E+01 -.353E-03 0.830E-04 0.880E-04
0.122E+02 -.235E+03 0.341E+03 -.726E+01 0.259E+03 -.385E+03 -.493E+01 -.235E+02 0.434E+02 -.287E-04 -.530E-04 0.317E-03
-.157E+03 -.237E+03 -.305E+03 0.183E+03 0.262E+03 0.340E+03 -.259E+02 -.244E+02 -.350E+02 -.692E-04 -.294E-03 -.412E-03
0.382E+03 -.129E+03 -.108E+03 -.431E+03 0.128E+03 0.121E+03 0.486E+02 0.122E+01 -.131E+02 0.444E-03 -.507E-03 -.274E-03
0.370E+03 0.606E+02 -.222E+03 -.413E+03 -.506E+02 0.245E+03 0.422E+02 -.996E+01 -.236E+02 0.147E-04 0.372E-03 -.143E-03
-.642E+02 0.278E+03 -.328E+03 0.900E+02 -.311E+03 0.356E+03 -.258E+02 0.327E+02 -.281E+02 -.149E-03 0.325E-03 -.236E-03
-.427E+03 -.150E+03 0.677E+02 0.470E+03 0.155E+03 -.769E+02 -.432E+02 -.486E+01 0.925E+01 0.106E-02 0.234E-03 -.102E-03
0.231E+03 0.187E+03 0.347E+03 -.246E+03 -.206E+03 -.389E+03 0.148E+02 0.195E+02 0.424E+02 -.128E-03 0.241E-03 -.749E-04
-.410E+02 0.902E+02 0.395E+03 0.176E+02 -.837E+02 -.421E+03 0.237E+02 -.674E+01 0.251E+02 -.467E-03 0.290E-03 -.489E-03
-.453E+03 0.190E+03 -.125E+03 0.480E+03 -.199E+03 0.147E+03 -.278E+02 0.882E+01 -.224E+02 0.467E-03 0.327E-03 0.191E-03
-----------------------------------------------------------------------------------------------
-.160E+02 0.549E+01 0.880E+01 0.171E-12 0.000E+00 -.568E-13 0.160E+02 -.548E+01 -.881E+01 0.838E-03 0.100E-02 -.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02295 7.44411 5.41641 0.036496 -0.013762 -0.008083
2.95371 4.24575 5.34330 -0.166618 0.337440 0.045798
3.64088 5.83812 5.26916 -0.096211 -0.090979 0.070341
3.17911 8.20515 4.03451 0.020035 0.114797 0.009625
3.84078 8.22738 6.52291 0.018879 0.107307 -0.000543
1.49399 7.39785 5.82038 -0.020894 -0.034700 -0.033501
1.60128 4.58118 6.09887 -0.270666 -0.029073 0.131038
3.77707 3.21236 6.21232 -0.038735 -0.030876 0.032575
5.03653 6.03071 4.95733 -0.089950 -0.147593 0.014519
2.50553 3.60479 3.95401 0.223368 0.009591 0.083672
5.05498 3.63758 3.98579 0.319879 -0.256608 -0.198375
6.13723 3.30253 4.85774 0.064416 0.034457 -0.147066
-----------------------------------------------------------------------------------
total drift: 0.016078 0.006413 -0.013906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4831726404 eV
energy without entropy= -59.4948653062 energy(sigma->0) = -59.48707020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.627 0.959 0.512 2.097
2 0.622 0.948 0.504 2.074
3 0.975 2.096 0.020 3.091
4 1.475 3.750 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.749 0.006 5.230
7 1.475 3.753 0.006 5.234
8 1.475 3.751 0.006 5.232
9 1.492 3.640 0.010 5.142
10 1.475 3.745 0.006 5.227
11 1.510 3.544 0.010 5.064
12 1.512 3.530 0.010 5.052
--------------------------------------------------
tot 15.59 37.21 1.10 53.90
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 168.710
User time (sec): 167.322
System time (sec): 1.388
Elapsed time (sec): 168.931
Maximum memory used (kb): 913944.
Average memory used (kb): N/A
Minor page faults: 161853
Major page faults: 0
Voluntary context switches: 3714