./neb0_image10_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:52:36
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 0.328 0.781 0.527- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.324 0.288 0.549- 12 1.58 10 1.58 7 1.58 8 1.59
3 0.440 0.638 0.513- 9 1.43 11 1.44 1 1.82
4 0.322 0.865 0.394- 1 1.58
5 0.385 0.867 0.646- 1 1.58
6 0.186 0.721 0.562- 1 1.58
7 0.250 0.407 0.621- 2 1.58
8 0.283 0.151 0.619- 2 1.59
9 0.560 0.698 0.462- 3 1.43
10 0.280 0.281 0.397- 2 1.58
11 0.387 0.567 0.400- 3 1.44
12 0.481 0.307 0.559- 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)
0.327861140 0.780525600 0.526824330
0.323965040 0.287676800 0.548516030
0.440384920 0.638055800 0.512988040
0.321592870 0.865456280 0.393605440
0.384523590 0.867467180 0.645905860
0.185713790 0.721482340 0.562189580
0.250247600 0.407447180 0.621354880
0.283456500 0.151307570 0.618803330
0.559865360 0.698138120 0.461677510
0.279563220 0.281334470 0.396837010
0.386710480 0.566760340 0.399668380
0.480519230 0.307100120 0.558900340
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)
0.32786114 0.78052560 0.52682433
0.32396504 0.28767680 0.54851603
0.44038492 0.63805580 0.51298804
0.32159287 0.86545628 0.39360544
0.38452359 0.86746718 0.64590586
0.18571379 0.72148234 0.56218958
0.25024760 0.40744718 0.62135488
0.28345650 0.15130757 0.61880333
0.55986536 0.69813812 0.46167751
0.27956322 0.28133447 0.39683701
0.38671048 0.56676034 0.39966838
0.48051923 0.30710012 0.55890034
position of ions in cartesian coordinates (Angst):
3.27861140 7.80525600 5.26824330
3.23965040 2.87676800 5.48516030
4.40384920 6.38055800 5.12988040
3.21592870 8.65456280 3.93605440
3.84523590 8.67467180 6.45905860
1.85713790 7.21482340 5.62189580
2.50247600 4.07447180 6.21354880
2.83456500 1.51307570 6.18803330
5.59865360 6.98138120 4.61677510
2.79563220 2.81334470 3.96837010
3.86710480 5.66760340 3.99668380
4.80519230 3.07100120 5.58900340
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2276
Maximum index for augmentation-charges 4059 (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) : 0.7977213E+03 (-0.2595837E+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 = 1782.37028034
-Hartree energ DENC = -7275.78029807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51412366
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00808433
eigenvalues EBANDS = -457.18861816
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.72127208 eV
energy without entropy = 797.72935641 energy(sigma->0) = 797.72396685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6986739E+03 (-0.6829257E+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 = 1782.37028034
-Hartree energ DENC = -7275.78029807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51412366
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00320630
eigenvalues EBANDS = -1155.87376640
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.04741447 eV
energy without entropy = 99.04420817 energy(sigma->0) = 99.04634570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1628670E+03 (-0.1625296E+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 = 1782.37028034
-Hartree energ DENC = -7275.78029807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51412366
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01287764
eigenvalues EBANDS = -1318.75045176
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.81959955 eV
energy without entropy = -63.83247719 energy(sigma->0) = -63.82389210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4364873E+01 (-0.4349221E+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 = 1782.37028034
-Hartree energ DENC = -7275.78029807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51412366
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1323.11404336
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.18447236 eV
energy without entropy = -68.19606879 energy(sigma->0) = -68.18833784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.5119696E-01 (-0.5108501E-01)
number of electron 76.0000209 magnetization
augmentation part 12.0579446 magnetization
Broyden mixing:
rms(total) = 0.19796E+01 rms(broyden)= 0.19752E+01
rms(prec ) = 0.22652E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7275.78029807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51412366
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1323.16524031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.23566932 eV
energy without entropy = -68.24726574 energy(sigma->0) = -68.23953479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) : 0.4567173E+01 (-0.1878435E+01)
number of electron 76.0000197 magnetization
augmentation part 11.2289931 magnetization
Broyden mixing:
rms(total) = 0.10945E+01 rms(broyden)= 0.10938E+01
rms(prec ) = 0.11443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7375.22389432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12339409
PAW double counting = 6576.83333211 -6591.56265061
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1222.95305837
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.66849661 eV
energy without entropy = -63.68009298 energy(sigma->0) = -63.67236207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) : 0.1474491E+00 (-0.8843166E-01)
number of electron 76.0000198 magnetization
augmentation part 11.1991937 magnetization
Broyden mixing:
rms(total) = 0.39716E+00 rms(broyden)= 0.39713E+00
rms(prec ) = 0.42976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
1.0596 1.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7386.96293220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98173866
PAW double counting = 8086.32326572 -8099.69668268
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1213.28081749
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.52104746 eV
energy without entropy = -63.53264387 energy(sigma->0) = -63.52491293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.9370973E-03 (-0.8758702E-02)
number of electron 76.0000198 magnetization
augmentation part 11.2021855 magnetization
Broyden mixing:
rms(total) = 0.13522E+00 rms(broyden)= 0.13521E+00
rms(prec ) = 0.15076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
2.3792 1.0876 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7393.44837187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42855523
PAW double counting = 8884.16875795 -8896.74790613
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.03740027
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.52198456 eV
energy without entropy = -63.53358096 energy(sigma->0) = -63.52585003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1116996E-01 (-0.1745543E-02)
number of electron 76.0000198 magnetization
augmentation part 11.1969225 magnetization
Broyden mixing:
rms(total) = 0.31608E-01 rms(broyden)= 0.31596E-01
rms(prec ) = 0.37245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.4419 1.6579 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7398.89215812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77664820
PAW double counting = 9296.29468848 -9308.48560433
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1203.34110926
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53315452 eV
energy without entropy = -63.54475092 energy(sigma->0) = -63.53701999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2066115E-02 (-0.3415177E-03)
number of electron 76.0000198 magnetization
augmentation part 11.1955454 magnetization
Broyden mixing:
rms(total) = 0.14935E-01 rms(broyden)= 0.14925E-01
rms(prec ) = 0.18610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.4831 1.8653 0.9799 0.9799 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7400.21315777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82175201
PAW double counting = 9262.53702986 -9274.70286740
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.09235785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53522064 eV
energy without entropy = -63.54681704 energy(sigma->0) = -63.53908610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1023869E-02 (-0.4303445E-04)
number of electron 76.0000198 magnetization
augmentation part 11.1961728 magnetization
Broyden mixing:
rms(total) = 0.68423E-02 rms(broyden)= 0.68405E-02
rms(prec ) = 0.10400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.5609 2.1632 1.1750 1.1750 1.0351 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7400.56335091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82572413
PAW double counting = 9242.84858342 -9255.00842317
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.75315850
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53624450 eV
energy without entropy = -63.54784090 energy(sigma->0) = -63.54010997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1378463E-02 (-0.2816575E-04)
number of electron 76.0000198 magnetization
augmentation part 11.1966908 magnetization
Broyden mixing:
rms(total) = 0.31645E-02 rms(broyden)= 0.31620E-02
rms(prec ) = 0.59018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.7692 2.4282 1.5165 0.9812 0.9812 0.9614 0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7401.06313372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83074333
PAW double counting = 9220.17704792 -9232.33772440
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.25893662
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53762297 eV
energy without entropy = -63.54921937 energy(sigma->0) = -63.54148843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.8362446E-03 (-0.1249308E-04)
number of electron 76.0000198 magnetization
augmentation part 11.1962184 magnetization
Broyden mixing:
rms(total) = 0.28136E-02 rms(broyden)= 0.28128E-02
rms(prec ) = 0.41820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.8336 2.4075 1.9370 1.1029 1.1029 1.0314 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7401.47543781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83798487
PAW double counting = 9215.46434398 -9227.62805430
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.85167648
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53845921 eV
energy without entropy = -63.55005561 energy(sigma->0) = -63.54232468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.5633041E-03 (-0.5075688E-05)
number of electron 76.0000198 magnetization
augmentation part 11.1957866 magnetization
Broyden mixing:
rms(total) = 0.10960E-02 rms(broyden)= 0.10955E-02
rms(prec ) = 0.22587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
3.3177 2.5477 2.1885 1.4243 1.0402 1.0402 0.8896 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7401.76321230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84195019
PAW double counting = 9221.55843759 -9233.72183119
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.56874733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53902252 eV
energy without entropy = -63.55061892 energy(sigma->0) = -63.54288798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 734
total energy-change (2. order) :-0.3137411E-03 (-0.2571344E-05)
number of electron 76.0000198 magnetization
augmentation part 11.1960106 magnetization
Broyden mixing:
rms(total) = 0.51436E-03 rms(broyden)= 0.51370E-03
rms(prec ) = 0.12074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
4.3905 2.7155 2.2828 1.8460 1.1513 1.0578 1.0578 0.9362 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7401.94013664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84089710
PAW double counting = 9223.17173164 -9235.33282667
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.39338221
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53933626 eV
energy without entropy = -63.55093266 energy(sigma->0) = -63.54320172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1962766E-03 (-0.1302528E-05)
number of electron 76.0000198 magnetization
augmentation part 11.1960598 magnetization
Broyden mixing:
rms(total) = 0.40616E-03 rms(broyden)= 0.40589E-03
rms(prec ) = 0.70642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8050
5.3132 2.7810 2.4072 1.7826 1.3185 1.3185 0.9621 0.9621 1.0511 1.0511
0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7402.06643629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84126539
PAW double counting = 9224.02821614 -9236.18911051
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.26784778
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53953253 eV
energy without entropy = -63.55112893 energy(sigma->0) = -63.54339800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.9618673E-04 (-0.5238239E-06)
number of electron 76.0000198 magnetization
augmentation part 11.1959894 magnetization
Broyden mixing:
rms(total) = 0.22823E-03 rms(broyden)= 0.22816E-03
rms(prec ) = 0.39972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
6.1432 2.9926 2.5126 2.2589 1.5351 0.9478 0.9478 1.1555 1.1555 0.9179
1.1379 1.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7402.12074107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84228877
PAW double counting = 9223.83598957 -9235.99748209
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.21406441
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53962872 eV
energy without entropy = -63.55122512 energy(sigma->0) = -63.54349419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.5542508E-04 (-0.3143969E-06)
number of electron 76.0000198 magnetization
augmentation part 11.1960176 magnetization
Broyden mixing:
rms(total) = 0.10046E-03 rms(broyden)= 0.10039E-03
rms(prec ) = 0.18408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9737
6.8518 3.4614 2.6620 2.4024 1.8116 0.9503 0.9503 1.2042 1.2042 0.9228
1.0715 1.0715 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7402.13512578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84198282
PAW double counting = 9223.14502924 -9235.30637301
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.19957793
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53968415 eV
energy without entropy = -63.55128055 energy(sigma->0) = -63.54354961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2182528E-04 (-0.1147257E-06)
number of electron 76.0000198 magnetization
augmentation part 11.1960215 magnetization
Broyden mixing:
rms(total) = 0.95813E-04 rms(broyden)= 0.95786E-04
rms(prec ) = 0.12321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9655
7.0253 3.6952 2.6961 2.3041 2.0496 1.3567 1.1738 1.1738 0.9518 0.9518
1.1203 1.1203 0.9236 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7402.13960280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84192681
PAW double counting = 9223.01951369 -9235.18082420
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.19509999
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53970597 eV
energy without entropy = -63.55130237 energy(sigma->0) = -63.54357144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.7668807E-05 (-0.3795605E-07)
number of electron 76.0000198 magnetization
augmentation part 11.1960215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1782.37028034
-Hartree energ DENC = -7402.14282007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84201996
PAW double counting = 9223.20521650 -9235.36650155
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.19200900
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.53971364 eV
energy without entropy = -63.55131004 energy(sigma->0) = -63.54357911
--------------------------------------------------------------------------------------------------------
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 -96.0266 2 -95.8389 3 -76.7473 4 -86.0478 5 -86.0446
6 -86.0516 7 -85.7278 8 -85.7253 9 -86.2497 10 -85.6879
11 -86.2724 12 -85.6860
E-fermi : -6.2091 XC(G=0): -2.1803 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.5730 2.00000
2 -30.6704 2.00000
3 -30.5718 2.00000
4 -30.0374 2.00000
5 -30.0172 2.00000
6 -29.7506 2.00000
7 -29.6958 2.00000
8 -29.6732 2.00000
9 -29.6675 2.00000
10 -19.9625 2.00000
11 -14.4988 2.00000
12 -14.0434 2.00000
13 -13.8050 2.00000
14 -13.0051 2.00000
15 -12.4385 2.00000
16 -12.3143 2.00000
17 -12.2006 2.00000
18 -12.1577 2.00000
19 -12.1338 2.00000
20 -11.7417 2.00000
21 -10.9755 2.00000
22 -10.9299 2.00000
23 -10.8919 2.00000
24 -10.6848 2.00000
25 -10.6778 2.00000
26 -10.5263 2.00000
27 -10.5155 2.00000
28 -10.4744 2.00000
29 -10.4294 2.00000
30 -10.2878 2.00000
31 -9.9018 2.00000
32 -9.7711 2.00000
33 -9.6300 2.00000
34 -9.5691 2.00000
35 -9.5578 2.00000
36 -9.5257 2.00000
37 -9.3769 2.00000
38 -6.3759 1.99657
39 -1.6883 -0.00000
40 -1.4118 -0.00000
41 -0.7771 0.00000
42 0.2854 0.00000
43 1.1809 0.00000
44 1.3220 0.00000
45 1.4450 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.5738 2.00000
2 -30.6718 2.00000
3 -30.5731 2.00000
4 -30.0388 2.00000
5 -30.0185 2.00000
6 -29.7523 2.00000
7 -29.6972 2.00000
8 -29.6745 2.00000
9 -29.6687 2.00000
10 -19.9628 2.00000
11 -14.4996 2.00000
12 -14.0442 2.00000
13 -13.8059 2.00000
14 -13.0061 2.00000
15 -12.4394 2.00000
16 -12.3154 2.00000
17 -12.2016 2.00000
18 -12.1587 2.00000
19 -12.1348 2.00000
20 -11.7427 2.00000
21 -10.9768 2.00000
22 -10.9312 2.00000
23 -10.8931 2.00000
24 -10.6861 2.00000
25 -10.6789 2.00000
26 -10.5274 2.00000
27 -10.5168 2.00000
28 -10.4758 2.00000
29 -10.4308 2.00000
30 -10.2891 2.00000
31 -9.9032 2.00000
32 -9.7729 2.00000
33 -9.6314 2.00000
34 -9.5710 2.00000
35 -9.5595 2.00000
36 -9.5271 2.00000
37 -9.3784 2.00000
38 -6.3776 2.00045
39 -1.6922 -0.00000
40 -1.4246 -0.00000
41 -0.7195 0.00000
42 0.3112 0.00000
43 0.7260 0.00000
44 1.4682 0.00000
45 1.5661 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.5737 2.00000
2 -30.6718 2.00000
3 -30.5730 2.00000
4 -30.0379 2.00000
5 -30.0188 2.00000
6 -29.7541 2.00000
7 -29.6967 2.00000
8 -29.6740 2.00000
9 -29.6688 2.00000
10 -19.9629 2.00000
11 -14.4994 2.00000
12 -14.0444 2.00000
13 -13.8064 2.00000
14 -13.0067 2.00000
15 -12.4530 2.00000
16 -12.3127 2.00000
17 -12.1747 2.00000
18 -12.1543 2.00000
19 -12.1344 2.00000
20 -11.7661 2.00000
21 -10.9531 2.00000
22 -10.9405 2.00000
23 -10.8863 2.00000
24 -10.6864 2.00000
25 -10.6720 2.00000
26 -10.5423 2.00000
27 -10.5227 2.00000
28 -10.5171 2.00000
29 -10.4104 2.00000
30 -10.2816 2.00000
31 -9.9047 2.00000
32 -9.7662 2.00000
33 -9.5941 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.886 27.754 0.005 0.001 -0.004 0.009 0.002 -0.008
27.754 38.740 0.007 0.002 -0.006 0.012 0.003 -0.010
0.005 0.007 4.384 -0.000 0.002 8.182 -0.001 0.004
0.001 0.002 -0.000 4.387 0.001 -0.001 8.186 0.001
-0.004 -0.006 0.002 0.001 4.385 0.004 0.001 8.184
0.009 0.012 8.182 -0.001 0.004 15.277 -0.001 0.008
0.002 0.003 -0.001 8.186 0.001 -0.001 15.285 0.002
-0.008 -0.010 0.004 0.001 8.184 0.008 0.002 15.281
total augmentation occupancy for first ion, spin component: 1
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1.115 -0.781 5.446 -0.282 0.866 -1.777 0.122 -0.388
0.353 -0.239 -0.282 6.375 0.246 0.122 -2.196 -0.107
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0.381 -0.246 -0.388 -0.107 -1.915 0.164 0.043 0.673
------------------------ 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 -533.43261 3420.41991 -1104.62180 222.99122 60.14981 -189.75022
Hartree 1391.58345 5116.81393 893.74656 102.56089 12.98752 -168.72992
E(xc) -408.59949 -408.81848 -408.73013 0.38689 0.15367 -0.00700
Local -1938.83728 -9640.83278 -874.21730 -296.76772 -59.43383 357.07881
n-local -303.93093 -307.79165 -304.89945 3.28407 3.01622 -0.86730
augment 150.25688 153.12015 150.35960 -3.67040 -1.55264 0.16098
Kinetic 1612.10817 1636.02106 1617.44705 -28.43263 -15.19042 2.07405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7731597 -10.9892178 -10.8368366 0.3523143 0.1303381 -0.0405903
in kB -17.2605123 -17.6066756 -17.3625339 0.5644700 0.2088248 -0.0650328
external PRESSURE = -17.4099072 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
-----------------------------------------------------------------------------------------------
0.226E+02 -.230E+02 -.200E+02 -.218E+02 0.220E+02 0.198E+02 -.803E+00 0.960E+00 0.170E+00 0.133E-03 0.236E-04 0.135E-04
0.156E+02 0.363E+02 -.217E+02 -.155E+02 -.365E+02 0.215E+02 -.746E-01 0.117E+00 0.120E+00 0.424E-04 -.194E-04 -.394E-04
-.787E+02 0.519E+02 -.196E+03 0.786E+02 -.685E+02 0.230E+03 0.312E-01 0.167E+02 -.343E+02 0.132E-03 0.203E-03 0.444E-03
0.684E+02 -.195E+03 0.343E+03 -.703E+02 0.222E+03 -.386E+03 0.195E+01 -.271E+02 0.428E+02 0.140E-03 0.128E-03 -.364E-05
-.118E+03 -.146E+03 -.333E+03 0.136E+03 0.174E+03 0.371E+03 -.181E+02 -.283E+02 -.384E+02 0.104E-03 -.149E-03 -.172E-03
0.399E+03 0.266E+02 -.112E+03 -.445E+03 -.458E+02 0.123E+03 0.459E+02 0.192E+02 -.114E+02 0.258E-03 0.689E-04 -.404E-04
0.240E+03 -.989E+02 -.259E+03 -.263E+03 0.137E+03 0.282E+03 0.234E+02 -.378E+02 -.230E+02 0.434E-04 -.326E-04 -.180E-03
0.134E+03 0.180E+03 -.209E+03 -.147E+03 -.222E+03 0.231E+03 0.125E+02 0.425E+02 -.223E+02 0.128E-03 -.724E-04 -.105E-03
-.493E+03 -.115E+03 0.112E+03 0.532E+03 0.130E+03 -.126E+03 -.386E+02 -.147E+02 0.148E+02 0.674E-03 0.244E-03 -.764E-04
0.148E+03 0.783E+02 0.372E+03 -.162E+03 -.802E+02 -.420E+03 0.141E+02 0.184E+01 0.485E+02 0.126E-03 -.112E-03 -.513E-04
0.516E+02 0.161E+03 0.389E+03 -.647E+02 -.184E+03 -.421E+03 0.132E+02 0.231E+02 0.329E+02 -.124E-03 -.270E-03 -.327E-03
-.392E+03 0.541E+02 -.708E+02 0.443E+03 -.475E+02 0.741E+02 -.501E+02 -.655E+01 -.328E+01 0.129E-05 -.294E-04 -.151E-03
-----------------------------------------------------------------------------------------------
-.340E+01 0.995E+01 -.648E+01 -.227E-12 0.142E-13 -.142E-12 0.339E+01 -.990E+01 0.648E+01 0.166E-02 -.180E-04 -.688E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.27861 7.80526 5.26824 0.027673 -0.029888 -0.021365
3.23965 2.87677 5.48516 -0.009161 -0.023871 0.012141
4.40385 6.38056 5.12988 -0.008738 0.053079 0.002123
3.21593 8.65456 3.93605 -0.020406 0.017673 0.022468
3.84524 8.67467 6.45906 -0.007193 -0.027352 -0.000528
1.85714 7.21482 5.62190 0.011506 0.030886 0.002056
2.50248 4.07447 6.21355 0.001312 -0.058507 -0.002729
2.83456 1.51308 6.18803 0.000653 0.059811 -0.016318
5.59865 6.98138 4.61678 -0.008116 -0.020994 -0.010811
2.79563 2.81334 3.96837 0.003739 -0.016396 0.022796
3.86710 5.66760 3.99668 0.032023 0.041267 -0.014399
4.80519 3.07100 5.58900 -0.023292 -0.025709 0.004568
-----------------------------------------------------------------------------------
total drift: -0.006068 0.042152 -0.002000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.5397136395 eV
energy without entropy= -63.5513100393 energy(sigma->0) = -63.54357911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.944 0.490 2.071
2 0.613 0.956 0.557 2.126
3 1.062 1.834 0.038 2.934
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 3.751 0.006 5.231
8 1.474 3.751 0.006 5.231
9 1.494 3.642 0.010 5.147
10 1.475 3.750 0.006 5.231
11 1.494 3.643 0.010 5.147
12 1.475 3.750 0.006 5.231
--------------------------------------------------
tot 15.63 37.26 1.15 54.03
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 30.124
User time (sec): 29.344
System time (sec): 0.780
Elapsed time (sec): 30.171
Maximum memory used (kb): 909432.
Average memory used (kb): N/A
Minor page faults: 169087
Major page faults: 0
Voluntary context switches: 931