./iterations/neb0_image01_iter4_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 23:03:53
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 0.300 0.756 0.544- 6 1.59 5 1.59 4 1.59 3 1.75
2 0.286 0.422 0.542- 7 1.58 10 1.58 8 1.60 3 1.82
3 0.352 0.591 0.528- 9 1.45 1 1.75 2 1.82
4 0.313 0.837 0.408- 1 1.59
5 0.384 0.834 0.654- 1 1.59
6 0.148 0.749 0.589- 1 1.59
7 0.145 0.445 0.609- 2 1.58
8 0.363 0.319 0.636- 2 1.60
9 0.489 0.597 0.479- 3 1.45
10 0.269 0.350 0.402- 2 1.58
11 0.531 0.337 0.387- 12 1.42
12 0.646 0.337 0.471- 11 1.42
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.299861810 0.756447790 0.544139120
0.285594890 0.421901860 0.541714280
0.352075180 0.590738900 0.527764830
0.312789430 0.837268030 0.408053940
0.384255320 0.834048190 0.653924460
0.147970720 0.748527470 0.588734460
0.144730930 0.445074670 0.609037880
0.362922980 0.318974500 0.636488440
0.488869740 0.596548050 0.478675660
0.268762990 0.349802150 0.401598710
0.530776540 0.336639870 0.386526400
0.645793210 0.336780290 0.470612550
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)
0.29986181 0.75644779 0.54413912
0.28559489 0.42190186 0.54171428
0.35207518 0.59073890 0.52776483
0.31278943 0.83726803 0.40805394
0.38425532 0.83404819 0.65392446
0.14797072 0.74852747 0.58873446
0.14473093 0.44507467 0.60903788
0.36292298 0.31897450 0.63648844
0.48886974 0.59654805 0.47867566
0.26876299 0.34980215 0.40159871
0.53077654 0.33663987 0.38652640
0.64579321 0.33678029 0.47061255
position of ions in cartesian coordinates (Angst):
2.99861810 7.56447790 5.44139120
2.85594890 4.21901860 5.41714280
3.52075180 5.90738900 5.27764830
3.12789430 8.37268030 4.08053940
3.84255320 8.34048190 6.53924460
1.47970720 7.48527470 5.88734460
1.44730930 4.45074670 6.09037880
3.62922980 3.18974500 6.36488440
4.88869740 5.96548050 4.78675660
2.68762990 3.49802150 4.01598710
5.30776540 3.36639870 3.86526400
6.45793210 3.36780290 4.70612550
--------------------------------------------------------------------------------------------------------
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 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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 2293
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 : 896
total energy-change (2. order) : 0.7996122E+03 (-0.2575773E+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 = 1491.69985171
-Hartree energ DENC = -6998.78071328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08714813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00154961
eigenvalues EBANDS = -441.20951998
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.61218485 eV
energy without entropy = 799.61063524 energy(sigma->0) = 799.61166832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1123
total energy-change (2. order) :-0.6922691E+03 (-0.6757655E+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 = 1491.69985171
-Hartree energ DENC = -6998.78071328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08714813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00146218
eigenvalues EBANDS = -1133.47850208
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.34311532 eV
energy without entropy = 107.34165314 energy(sigma->0) = 107.34262792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1668289E+03 (-0.1662028E+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 = 1491.69985171
-Hartree energ DENC = -6998.78071328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08714813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144977
eigenvalues EBANDS = -1300.30740326
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48579826 eV
energy without entropy = -59.48724803 energy(sigma->0) = -59.48628152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5298510E+01 (-0.5283359E+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 = 1491.69985171
-Hartree energ DENC = -6998.78071328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08714813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162401
eigenvalues EBANDS = -1305.61608791
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.78430868 eV
energy without entropy = -64.79593269 energy(sigma->0) = -64.78818335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6065278E-01 (-0.6054077E-01)
number of electron 76.0000029 magnetization
augmentation part 11.8847631 magnetization
Broyden mixing:
rms(total) = 0.20228E+01 rms(broyden)= 0.20134E+01
rms(prec ) = 0.23117E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -6998.78071328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08714813
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162148
eigenvalues EBANDS = -1305.67673816
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.84496146 eV
energy without entropy = -64.85658294 energy(sigma->0) = -64.84883529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5039845E+01 (-0.1771393E+01)
number of electron 76.0000025 magnetization
augmentation part 11.1908975 magnetization
Broyden mixing:
rms(total) = 0.10832E+01 rms(broyden)= 0.10824E+01
rms(prec ) = 0.11430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
1.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7086.25886478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97912938
PAW double counting = 6467.06786039 -6481.17714942
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1216.86004438
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.80511696 eV
energy without entropy = -59.81671331 energy(sigma->0) = -59.80898241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) : 0.2621993E+00 (-0.9289001E-01)
number of electron 76.0000025 magnetization
augmentation part 11.1434877 magnetization
Broyden mixing:
rms(total) = 0.41193E+00 rms(broyden)= 0.41187E+00
rms(prec ) = 0.44639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
1.0673 1.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7099.71951797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97106247
PAW double counting = 7890.68041242 -7903.73766449
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1205.18116201
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54291767 eV
energy without entropy = -59.55451409 energy(sigma->0) = -59.54678314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1105475E-01 (-0.1318283E-01)
number of electron 76.0000025 magnetization
augmentation part 11.1458227 magnetization
Broyden mixing:
rms(total) = 0.13274E+00 rms(broyden)= 0.13273E+00
rms(prec ) = 0.14880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.3505 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7105.94412516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40976301
PAW double counting = 8621.22874100 -8633.62967180
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1200.04052184
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.53186291 eV
energy without entropy = -59.54345929 energy(sigma->0) = -59.53572837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 953
total energy-change (2. order) :-0.9883331E-02 (-0.1921780E-02)
number of electron 76.0000025 magnetization
augmentation part 11.1452723 magnetization
Broyden mixing:
rms(total) = 0.33845E-01 rms(broyden)= 0.33790E-01
rms(prec ) = 0.40060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
2.4109 1.4108 1.0210 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7110.31506135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69379416
PAW double counting = 8914.25285094 -8926.36335955
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.25392232
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54174625 eV
energy without entropy = -59.55334263 energy(sigma->0) = -59.54561171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1543777E-02 (-0.3468132E-03)
number of electron 76.0000025 magnetization
augmentation part 11.1431341 magnetization
Broyden mixing:
rms(total) = 0.19005E-01 rms(broyden)= 0.19003E-01
rms(prec ) = 0.23297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.4500 1.8289 1.0029 1.0029 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7111.29815672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73581115
PAW double counting = 8897.49172406 -8909.58634227
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1195.33027812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54329002 eV
energy without entropy = -59.55488641 energy(sigma->0) = -59.54715548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.1678831E-02 (-0.1111956E-03)
number of electron 76.0000025 magnetization
augmentation part 11.1436037 magnetization
Broyden mixing:
rms(total) = 0.64035E-02 rms(broyden)= 0.63964E-02
rms(prec ) = 0.10586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.4085 2.2616 1.1492 0.9914 1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7111.89160985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74830402
PAW double counting = 8867.86889551 -8879.95364783
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1194.76086259
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54496885 eV
energy without entropy = -59.55656524 energy(sigma->0) = -59.54883432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1285163E-02 (-0.2292462E-04)
number of electron 76.0000025 magnetization
augmentation part 11.1434717 magnetization
Broyden mixing:
rms(total) = 0.24002E-02 rms(broyden)= 0.23975E-02
rms(prec ) = 0.60676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.8073 2.4120 1.5261 1.1434 0.9793 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7112.36289376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75924945
PAW double counting = 8853.33996414 -8865.42633100
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1194.30019474
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54625402 eV
energy without entropy = -59.55785040 energy(sigma->0) = -59.55011948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1156461E-02 (-0.1201901E-04)
number of electron 76.0000025 magnetization
augmentation part 11.1432301 magnetization
Broyden mixing:
rms(total) = 0.22243E-02 rms(broyden)= 0.22237E-02
rms(prec ) = 0.40397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
2.8019 2.4114 1.9725 1.0407 1.0653 1.0653 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7112.79091591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76743656
PAW double counting = 8848.14239993 -8860.22908985
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.88119309
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54741048 eV
energy without entropy = -59.55900687 energy(sigma->0) = -59.55127594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7661962E-03 (-0.7335052E-05)
number of electron 76.0000025 magnetization
augmentation part 11.1431365 magnetization
Broyden mixing:
rms(total) = 0.91985E-03 rms(broyden)= 0.91883E-03
rms(prec ) = 0.22293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
3.1824 2.5625 2.3286 1.3717 0.9746 0.9746 1.0959 1.0628 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.02166074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76912813
PAW double counting = 8852.76154976 -8864.84773531
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.65341041
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54817667 eV
energy without entropy = -59.55977306 energy(sigma->0) = -59.55204214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.3961950E-03 (-0.4575530E-05)
number of electron 76.0000025 magnetization
augmentation part 11.1432225 magnetization
Broyden mixing:
rms(total) = 0.72948E-03 rms(broyden)= 0.72880E-03
rms(prec ) = 0.12633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
4.1892 2.6546 2.3524 1.7197 0.9692 0.9692 1.0446 1.0446 0.9949 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.19864265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76949565
PAW double counting = 8854.66370298 -8866.74877039
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.47831035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54857287 eV
energy without entropy = -59.56016926 energy(sigma->0) = -59.55243833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1114259E-03 (-0.8199323E-06)
number of electron 76.0000025 magnetization
augmentation part 11.1432388 magnetization
Broyden mixing:
rms(total) = 0.43917E-03 rms(broyden)= 0.43888E-03
rms(prec ) = 0.80477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
4.7383 2.8482 2.4293 1.8380 0.9722 0.9722 1.2551 1.2551 1.0741 0.9571
0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.25697464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76954955
PAW double counting = 8854.38736665 -8866.47249379
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.42008395
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54868429 eV
energy without entropy = -59.56028069 energy(sigma->0) = -59.55254976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.1183431E-03 (-0.7698939E-06)
number of electron 76.0000025 magnetization
augmentation part 11.1432040 magnetization
Broyden mixing:
rms(total) = 0.23842E-03 rms(broyden)= 0.23824E-03
rms(prec ) = 0.43448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
5.8571 2.7850 2.3240 2.3240 1.6024 0.9711 0.9711 1.1103 1.0563 1.0563
0.9828 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.28659247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76972015
PAW double counting = 8854.28838731 -8866.37404713
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.39022239
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54880264 eV
energy without entropy = -59.56039903 energy(sigma->0) = -59.55266810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.5030028E-04 (-0.2770718E-06)
number of electron 76.0000025 magnetization
augmentation part 11.1432013 magnetization
Broyden mixing:
rms(total) = 0.12725E-03 rms(broyden)= 0.12716E-03
rms(prec ) = 0.25546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
6.9455 3.2350 2.7115 2.4589 1.7042 1.2476 1.2476 0.9685 0.9685 1.0786
0.9381 0.9381 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.29420758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76971835
PAW double counting = 8853.75101460 -8865.83676730
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.38256289
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54885294 eV
energy without entropy = -59.56044933 energy(sigma->0) = -59.55271840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.3734991E-04 (-0.2466489E-06)
number of electron 76.0000025 magnetization
augmentation part 11.1432123 magnetization
Broyden mixing:
rms(total) = 0.10633E-03 rms(broyden)= 0.10625E-03
rms(prec ) = 0.14405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
7.0911 3.4228 2.5786 2.3661 1.8381 1.2459 1.2459 0.9740 0.9740 1.0773
1.0773 0.9787 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.29364957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76947381
PAW double counting = 8853.62823058 -8865.71385426
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.38304274
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54889029 eV
energy without entropy = -59.56048668 energy(sigma->0) = -59.55275575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6179138E-05 (-0.5044917E-07)
number of electron 76.0000025 magnetization
augmentation part 11.1432123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.69985171
-Hartree energ DENC = -7113.29436576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76949325
PAW double counting = 8853.81176641 -8865.89738207
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1193.38236018
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54889647 eV
energy without entropy = -59.56049286 energy(sigma->0) = -59.55276193
--------------------------------------------------------------------------------------------------------
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 -95.7044 2 -95.9578 3 -75.0744 4 -85.6794 5 -85.6427
6 -85.7581 7 -85.8280 8 -85.7050 9 -86.0246 10 -85.8703
11 -87.3602 12 -87.2459
E-fermi : -6.2583 XC(G=0): -2.2257 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0875 2.00000
2 -30.5048 2.00000
3 -30.3927 2.00000
4 -30.2159 2.00000
5 -29.8318 2.00000
6 -29.6933 2.00000
7 -29.6471 2.00000
8 -29.5980 2.00000
9 -26.9755 2.00000
10 -20.3363 2.00000
11 -14.6246 2.00000
12 -14.5725 2.00000
13 -13.8614 2.00000
14 -12.8697 2.00000
15 -12.5100 2.00000
16 -12.1855 2.00000
17 -12.1065 2.00000
18 -11.9858 2.00000
19 -11.9729 2.00000
20 -11.9179 2.00000
21 -11.8477 2.00000
22 -10.8247 2.00000
23 -10.7522 2.00000
24 -10.6886 2.00000
25 -10.6720 2.00000
26 -10.5744 2.00000
27 -10.5628 2.00000
28 -10.4731 2.00000
29 -10.1556 2.00000
30 -10.0154 2.00000
31 -9.8946 2.00000
32 -9.8335 2.00000
33 -9.6014 2.00000
34 -9.5370 2.00000
35 -8.7002 2.00000
36 -8.6406 2.00000
37 -8.5641 2.00000
38 -6.4260 1.99832
39 -5.3053 -0.00000
40 -2.3164 -0.00000
41 -0.9124 0.00000
42 0.6078 0.00000
43 0.8327 0.00000
44 1.3034 0.00000
45 1.4385 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0888 2.00000
2 -30.5064 2.00000
3 -30.3938 2.00000
4 -30.2172 2.00000
5 -29.8332 2.00000
6 -29.6946 2.00000
7 -29.6483 2.00000
8 -29.5995 2.00000
9 -26.9772 2.00000
10 -20.3367 2.00000
11 -14.6257 2.00000
12 -14.5730 2.00000
13 -13.8622 2.00000
14 -12.8708 2.00000
15 -12.5108 2.00000
16 -12.1865 2.00000
17 -12.1074 2.00000
18 -11.9870 2.00000
19 -11.9737 2.00000
20 -11.9189 2.00000
21 -11.8493 2.00000
22 -10.8260 2.00000
23 -10.7536 2.00000
24 -10.6898 2.00000
25 -10.6733 2.00000
26 -10.5757 2.00000
27 -10.5641 2.00000
28 -10.4742 2.00000
29 -10.1572 2.00000
30 -10.0164 2.00000
31 -9.8963 2.00000
32 -9.8351 2.00000
33 -9.6036 2.00000
34 -9.5385 2.00000
35 -8.7022 2.00000
36 -8.6429 2.00000
37 -8.5667 2.00000
38 -6.4272 2.00111
39 -5.3089 -0.00000
40 -2.3238 -0.00000
41 -0.8753 0.00000
42 0.6681 0.00000
43 0.7307 0.00000
44 1.1395 0.00000
45 1.4542 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0890 2.00000
2 -30.5060 2.00000
3 -30.3938 2.00000
4 -30.2172 2.00000
5 -29.8330 2.00000
6 -29.6946 2.00000
7 -29.6487 2.00000
8 -29.5996 2.00000
9 -26.9768 2.00000
10 -20.3367 2.00000
11 -14.6252 2.00000
12 -14.5736 2.00000
13 -13.8615 2.00000
14 -12.8703 2.00000
15 -12.5109 2.00000
16 -12.1865 2.00000
17 -12.1057 2.00000
18 -11.9874 2.00000
19 -11.9755 2.00000
20 -11.9190 2.00000
21 -11.8490 2.00000
22 -10.8231 2.00000
23 -10.7515 2.00000
24 -10.6898 2.00000
25 -10.6724 2.00000
26 -10.5773 2.00000
27 -10.5640 2.00000
28 -10.4776 2.00000
29 -10.1570 2.00000
30 -10.0177 2.00000
31 -9.8980 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
19.842 27.693 0.006 -0.001 0.001 0.012 -0.001 0.002
27.693 38.654 0.009 -0.001 0.001 0.016 -0.002 0.002
0.006 0.009 4.375 -0.000 0.001 8.163 -0.001 0.002
-0.001 -0.001 -0.000 4.377 -0.001 -0.001 8.168 -0.001
0.001 0.001 0.001 -0.001 4.379 0.002 -0.001 8.171
0.012 0.016 8.163 -0.001 0.002 15.243 -0.001 0.003
-0.001 -0.002 -0.001 8.168 -0.001 -0.001 15.251 -0.002
0.002 0.002 0.002 -0.001 8.171 0.003 -0.002 15.256
total augmentation occupancy for first ion, spin component: 1
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1.039 -0.753 5.548 -0.162 0.501 -1.778 0.074 -0.226
0.190 -0.127 -0.162 6.145 0.037 0.074 -2.096 -0.011
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0.240 -0.156 -0.226 -0.011 -2.065 0.099 0.005 0.737
------------------------ 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 937.73893 1868.24508 -1314.28908 -274.71531 168.36439 -345.61445
Hartree 2632.03218 3763.05818 718.20532 -233.21873 146.15023 -321.15386
E(xc) -407.07305 -407.86988 -407.82115 0.00532 -0.00102 -0.05865
Local -4610.75543 -6762.80928 -502.79186 508.23919 -314.54193 681.47885
n-local -300.56674 -309.71410 -309.50768 0.05867 0.06805 2.41760
augment 143.36840 157.73746 151.06210 -0.18004 0.11061 -4.19436
Kinetic 1575.00828 1654.41594 1633.24684 -1.47646 0.78482 -12.72106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1687894 -16.8579624 -11.8168830 -1.2873539 0.9351493 0.1540749
in kB -16.2922038 -27.0094451 -18.9327420 -2.0625692 1.4982750 0.2468554
external PRESSURE = -20.7447970 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
-----------------------------------------------------------------------------------------------
0.141E+02 -.417E+02 -.815E+01 -.148E+02 0.404E+02 0.846E+01 0.726E+00 0.770E+00 -.275E+00 0.174E-03 -.329E-04 -.411E-04
0.268E+02 0.125E+01 -.192E+02 -.295E+02 -.201E+01 0.201E+02 0.335E+01 0.189E+01 -.606E+00 0.171E-04 0.118E-03 -.904E-04
0.693E+02 -.132E+02 -.458E+02 -.823E+02 0.117E+02 0.521E+02 0.126E+02 0.266E+00 -.616E+01 -.109E-03 0.352E-04 -.400E-04
0.133E+02 -.218E+03 0.326E+03 -.928E+01 0.243E+03 -.368E+03 -.401E+01 -.254E+02 0.427E+02 0.872E-04 -.431E-04 0.187E-03
-.170E+03 -.208E+03 -.294E+03 0.196E+03 0.233E+03 0.329E+03 -.264E+02 -.243E+02 -.346E+02 0.137E-05 -.101E-03 -.486E-03
0.369E+03 -.106E+03 -.118E+03 -.417E+03 0.104E+03 0.132E+03 0.478E+02 0.229E+01 -.141E+02 0.296E-03 -.521E-03 -.202E-03
0.362E+03 0.488E+02 -.186E+03 -.407E+03 -.420E+02 0.207E+03 0.447E+02 -.668E+01 -.219E+02 0.339E-04 0.462E-03 -.936E-04
-.897E+02 0.239E+03 -.314E+03 0.113E+03 -.271E+03 0.343E+03 -.228E+02 0.324E+02 -.294E+02 -.126E-03 0.309E-03 -.311E-03
-.380E+03 -.113E+03 0.118E+03 0.421E+03 0.114E+03 -.133E+03 -.408E+02 -.966E+00 0.144E+02 0.107E-02 0.128E-03 -.333E-03
0.179E+03 0.182E+03 0.335E+03 -.185E+03 -.205E+03 -.379E+03 0.565E+01 0.231E+02 0.438E+02 -.126E-04 0.215E-03 -.285E-04
0.883E+01 0.132E+03 0.341E+03 -.371E+02 -.133E+03 -.364E+03 0.284E+02 0.800E+00 0.228E+02 -.532E-03 0.278E-03 -.511E-03
-.422E+03 0.932E+02 -.130E+03 0.452E+03 -.933E+02 0.152E+03 -.299E+02 0.466E-01 -.217E+02 0.519E-03 0.591E-03 0.201E-03
-----------------------------------------------------------------------------------------------
-.193E+02 -.424E+01 0.519E+01 -.114E-12 0.426E-13 -.171E-12 0.194E+02 0.428E+01 -.519E+01 0.142E-02 0.144E-02 -.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99862 7.56448 5.44139 0.020646 -0.503235 0.043142
2.85595 4.21902 5.41714 0.638091 1.131154 0.278021
3.52075 5.90739 5.27765 -0.379480 -1.233184 0.106115
3.12789 8.37268 4.08054 0.033925 -0.122862 0.119079
3.84255 8.34048 6.53924 -0.019352 -0.068295 -0.113675
1.47971 7.48527 5.88734 -0.014476 0.054472 -0.005404
1.44731 4.45075 6.09038 -0.310103 0.161918 -0.041207
3.62923 3.18975 6.36488 0.115457 0.598359 -0.345439
4.88870 5.96548 4.78676 -0.234926 -0.098422 0.091765
2.68763 3.49802 4.01599 -0.019102 0.166503 -0.089103
5.30777 3.36640 3.86526 0.118153 -0.084200 -0.010867
6.45793 3.36780 4.70613 0.051167 -0.002207 -0.032427
-----------------------------------------------------------------------------------
total drift: 0.011943 0.045802 -0.005244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5488964674 eV
energy without entropy= -59.5604928592 energy(sigma->0) = -59.55276193
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.622 0.945 0.501 2.068
2 0.617 0.919 0.480 2.015
3 0.976 2.053 0.018 3.047
4 1.475 3.746 0.006 5.228
5 1.475 3.747 0.006 5.228
6 1.475 3.749 0.006 5.230
7 1.475 3.751 0.006 5.233
8 1.476 3.741 0.006 5.223
9 1.491 3.638 0.010 5.139
10 1.476 3.747 0.006 5.229
11 1.510 3.540 0.010 5.060
12 1.510 3.536 0.010 5.056
--------------------------------------------------
tot 15.58 37.11 1.07 53.76
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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): 165.863
User time (sec): 165.079
System time (sec): 0.784
Elapsed time (sec): 166.290
Maximum memory used (kb): 912504.
Average memory used (kb): N/A
Minor page faults: 151154
Major page faults: 0
Voluntary context switches: 2884