./iterations/neb0_image09_iter44_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 01:23:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.323 0.770 0.526- 5 1.58 4 1.58 6 1.58 3 1.82
2 0.328 0.305 0.545- 8 1.58 10 1.58 7 1.58 12 1.60
3 0.433 0.626 0.518- 9 1.43 11 1.44 1 1.82
4 0.318 0.854 0.392- 1 1.58
5 0.388 0.851 0.645- 1 1.58
6 0.177 0.721 0.562- 1 1.58
7 0.252 0.424 0.615- 2 1.58
8 0.297 0.172 0.624- 2 1.58
9 0.555 0.684 0.473- 3 1.43
10 0.276 0.288 0.396- 2 1.58
11 0.390 0.549 0.404- 3 1.44
12 0.486 0.328 0.547- 2 1.60
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)
0.322998280 0.770488200 0.526268200
0.328190960 0.304939500 0.544562030
0.433208130 0.625997100 0.517728550
0.318455950 0.854121030 0.392419060
0.388200080 0.851235740 0.644947840
0.176837570 0.720869480 0.561935130
0.251738340 0.424324360 0.615278920
0.297383630 0.172016290 0.624072260
0.555203030 0.684465980 0.472649990
0.275632790 0.287852140 0.396413910
0.390258750 0.548613550 0.403597270
0.486296250 0.327828410 0.547397580
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)
0.32299828 0.77048820 0.52626820
0.32819096 0.30493950 0.54456203
0.43320813 0.62599710 0.51772855
0.31845595 0.85412103 0.39241906
0.38820008 0.85123574 0.64494784
0.17683757 0.72086948 0.56193513
0.25173834 0.42432436 0.61527892
0.29738363 0.17201629 0.62407226
0.55520303 0.68446598 0.47264999
0.27563279 0.28785214 0.39641391
0.39025875 0.54861355 0.40359727
0.48629625 0.32782841 0.54739758
position of ions in cartesian coordinates (Angst):
3.22998280 7.70488200 5.26268200
3.28190960 3.04939500 5.44562030
4.33208130 6.25997100 5.17728550
3.18455950 8.54121030 3.92419060
3.88200080 8.51235740 6.44947840
1.76837570 7.20869480 5.61935130
2.51738340 4.24324360 6.15278920
2.97383630 1.72016290 6.24072260
5.55203030 6.84465980 4.72649990
2.75632790 2.87852140 3.96413910
3.90258750 5.48613550 4.03597270
4.86296250 3.27828410 5.47397580
--------------------------------------------------------------------------------------------------------
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 2273
Maximum index for augmentation-charges 4065 (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) : 0.7980350E+03 (-0.2596475E+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 = 1886.29691768
-Hartree energ DENC = -7379.59009337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61375310
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00685554
eigenvalues EBANDS = -457.09261726
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.03497326 eV
energy without entropy = 798.04182880 energy(sigma->0) = 798.03725844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6966784E+03 (-0.6792172E+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 = 1886.29691768
-Hartree energ DENC = -7379.59009337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61375310
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00180938
eigenvalues EBANDS = -1153.77963429
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.35662115 eV
energy without entropy = 101.35481177 energy(sigma->0) = 101.35601802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1649538E+03 (-0.1646230E+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 = 1886.29691768
-Hartree energ DENC = -7379.59009337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61375310
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01470485
eigenvalues EBANDS = -1318.74631896
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.59716805 eV
energy without entropy = -63.61187290 energy(sigma->0) = -63.60206966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4518434E+01 (-0.4499754E+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 = 1886.29691768
-Hartree energ DENC = -7379.59009337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61375310
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -1323.26164653
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.11560236 eV
energy without entropy = -68.12720047 energy(sigma->0) = -68.11946840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.5331705E-01 (-0.5317303E-01)
number of electron 75.9999783 magnetization
augmentation part 12.0600710 magnetization
Broyden mixing:
rms(total) = 0.19762E+01 rms(broyden)= 0.19718E+01
rms(prec ) = 0.22626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7379.59009337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61375310
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1323.31496193
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.16891941 eV
energy without entropy = -68.18051587 energy(sigma->0) = -68.17278490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.4580056E+01 (-0.1877445E+01)
number of electron 75.9999800 magnetization
augmentation part 11.2309635 magnetization
Broyden mixing:
rms(total) = 0.10887E+01 rms(broyden)= 0.10880E+01
rms(prec ) = 0.11389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7478.62183361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20448849
PAW double counting = 6571.08653824 -6585.81443028
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1223.48464430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.58886358 eV
energy without entropy = -63.60046000 energy(sigma->0) = -63.59272905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.1474261E+00 (-0.9225666E-01)
number of electron 75.9999800 magnetization
augmentation part 11.2027264 magnetization
Broyden mixing:
rms(total) = 0.39780E+00 rms(broyden)= 0.39777E+00
rms(prec ) = 0.43069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
1.0606 1.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7490.41659484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06166126
PAW double counting = 8065.69464126 -8079.06207906
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1213.76008399
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44143749 eV
energy without entropy = -63.45303391 energy(sigma->0) = -63.44530297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1234243E-02 (-0.9024384E-02)
number of electron 75.9999800 magnetization
augmentation part 11.2045326 magnetization
Broyden mixing:
rms(total) = 0.13596E+00 rms(broyden)= 0.13595E+00
rms(prec ) = 0.15165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.3659 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7496.91052331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50545521
PAW double counting = 8856.69935920 -8869.28545718
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1208.49005505
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.44020325 eV
energy without entropy = -63.45179965 energy(sigma->0) = -63.44406872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1090589E-01 (-0.1778924E-02)
number of electron 75.9999800 magnetization
augmentation part 11.2001243 magnetization
Broyden mixing:
rms(total) = 0.32151E-01 rms(broyden)= 0.32138E-01
rms(prec ) = 0.38328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.4302 1.6783 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7502.21319831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84216779
PAW double counting = 9262.88900522 -9275.08763754
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1203.92246419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45110914 eV
energy without entropy = -63.46270556 energy(sigma->0) = -63.45497461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2089492E-02 (-0.4869590E-03)
number of electron 75.9999800 magnetization
augmentation part 11.1981293 magnetization
Broyden mixing:
rms(total) = 0.15287E-01 rms(broyden)= 0.15275E-01
rms(prec ) = 0.19482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.4736 1.8187 0.9753 0.9753 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7503.65963578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89426118
PAW double counting = 9231.57841184 -9243.75077326
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.55648050
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45319863 eV
energy without entropy = -63.46479505 energy(sigma->0) = -63.45706411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8635899E-03 (-0.6021813E-04)
number of electron 75.9999800 magnetization
augmentation part 11.1990197 magnetization
Broyden mixing:
rms(total) = 0.73344E-02 rms(broyden)= 0.73316E-02
rms(prec ) = 0.11282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.5345 2.0971 1.1533 1.1533 1.0086 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7503.94518593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89629068
PAW double counting = 9215.66222299 -9227.82727575
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1202.28113210
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45406222 eV
energy without entropy = -63.46565864 energy(sigma->0) = -63.45792770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1283028E-02 (-0.3261969E-04)
number of electron 75.9999800 magnetization
augmentation part 11.1995236 magnetization
Broyden mixing:
rms(total) = 0.31544E-02 rms(broyden)= 0.31516E-02
rms(prec ) = 0.64622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
2.7256 2.4049 1.4579 0.9965 0.9965 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7504.43834980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90202846
PAW double counting = 9193.98400510 -9206.14945864
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1201.79458826
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45534525 eV
energy without entropy = -63.46694167 energy(sigma->0) = -63.45921072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.8645698E-03 (-0.1349632E-04)
number of electron 75.9999800 magnetization
augmentation part 11.1991291 magnetization
Broyden mixing:
rms(total) = 0.30345E-02 rms(broyden)= 0.30337E-02
rms(prec ) = 0.46117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.8875 2.3974 1.9399 1.1207 1.1207 1.0145 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7504.86877589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90944824
PAW double counting = 9187.13920378 -9199.30757505
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1201.36952878
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45620982 eV
energy without entropy = -63.46780624 energy(sigma->0) = -63.46007529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.6591631E-03 (-0.1028914E-04)
number of electron 75.9999800 magnetization
augmentation part 11.1984947 magnetization
Broyden mixing:
rms(total) = 0.13801E-02 rms(broyden)= 0.13793E-02
rms(prec ) = 0.25378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
3.2880 2.5026 2.1790 1.3604 0.9049 1.0485 1.0485 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.20976278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91478049
PAW double counting = 9193.36174659 -9205.53056011
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1201.03409105
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45686898 eV
energy without entropy = -63.46846540 energy(sigma->0) = -63.46073446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 763
total energy-change (2. order) :-0.3147943E-03 (-0.3263065E-05)
number of electron 75.9999800 magnetization
augmentation part 11.1989363 magnetization
Broyden mixing:
rms(total) = 0.54201E-03 rms(broyden)= 0.54099E-03
rms(prec ) = 0.13053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
4.1949 2.6857 2.2602 1.6567 1.1508 1.0637 1.0637 0.9459 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.34155408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91225193
PAW double counting = 9195.09807809 -9207.26405040
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.90292720
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45718378 eV
energy without entropy = -63.46878019 energy(sigma->0) = -63.46104925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1895533E-03 (-0.1175409E-05)
number of electron 75.9999800 magnetization
augmentation part 11.1988636 magnetization
Broyden mixing:
rms(total) = 0.45893E-03 rms(broyden)= 0.45867E-03
rms(prec ) = 0.83720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
4.9829 2.6699 2.3326 1.8964 1.1877 1.1877 1.0898 1.0898 0.9547 0.9547
0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.46274070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91331191
PAW double counting = 9196.02747968 -9208.19421947
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.78222263
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45737333 eV
energy without entropy = -63.46896975 energy(sigma->0) = -63.46123880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.1287066E-03 (-0.8082859E-06)
number of electron 75.9999800 magnetization
augmentation part 11.1988320 magnetization
Broyden mixing:
rms(total) = 0.26363E-03 rms(broyden)= 0.26346E-03
rms(prec ) = 0.47441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
6.0571 2.9427 2.3205 2.3205 1.5215 1.1323 1.1323 1.0908 1.0908 0.9336
0.9336 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.51680506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91390514
PAW double counting = 9195.80654011 -9207.97340798
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.72875213
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45750204 eV
energy without entropy = -63.46909845 energy(sigma->0) = -63.46136751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.6217278E-04 (-0.3661350E-06)
number of electron 75.9999800 magnetization
augmentation part 11.1988576 magnetization
Broyden mixing:
rms(total) = 0.12032E-03 rms(broyden)= 0.12023E-03
rms(prec ) = 0.24175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
6.7672 3.3865 2.6230 2.3606 1.8312 1.4184 1.0857 1.0857 1.1140 1.1140
0.9283 0.9283 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.53141650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91359136
PAW double counting = 9195.35124011 -9207.51806117
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.71393589
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45756421 eV
energy without entropy = -63.46916063 energy(sigma->0) = -63.46142968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3662010E-04 (-0.2369651E-06)
number of electron 75.9999800 magnetization
augmentation part 11.1988685 magnetization
Broyden mixing:
rms(total) = 0.13270E-03 rms(broyden)= 0.13263E-03
rms(prec ) = 0.17205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
6.9687 3.6043 2.6260 2.2244 1.9897 1.3419 1.1002 1.1002 1.0872 1.0872
0.9369 0.9369 0.9652 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.53706010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91350784
PAW double counting = 9195.16108985 -9207.32776540
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.70839091
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45760083 eV
energy without entropy = -63.46919725 energy(sigma->0) = -63.46146630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4700277E-05 (-0.4969577E-07)
number of electron 75.9999800 magnetization
augmentation part 11.1988685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1886.29691768
-Hartree energ DENC = -7505.54119857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91369095
PAW double counting = 9195.27161617 -9207.43834869
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1200.70438327
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.45760553 eV
energy without entropy = -63.46920195 energy(sigma->0) = -63.46147100
--------------------------------------------------------------------------------------------------------
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 -96.0696 2 -95.8183 3 -76.7806 4 -86.1080 5 -86.0847
6 -86.0724 7 -85.7341 8 -85.6792 9 -86.3159 10 -85.6738
11 -86.3239 12 -85.5239
E-fermi : -6.2181 XC(G=0): -2.1646 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6628 2.00000
2 -30.7103 2.00000
3 -30.5259 2.00000
4 -30.0923 2.00000
5 -30.0446 2.00000
6 -29.8085 2.00000
7 -29.6934 2.00000
8 -29.6501 2.00000
9 -29.5073 2.00000
10 -20.0092 2.00000
11 -14.5667 2.00000
12 -14.0111 2.00000
13 -13.8646 2.00000
14 -13.0851 2.00000
15 -12.4938 2.00000
16 -12.3419 2.00000
17 -12.2206 2.00000
18 -12.1425 2.00000
19 -12.0757 2.00000
20 -11.7567 2.00000
21 -11.0129 2.00000
22 -10.9712 2.00000
23 -10.9175 2.00000
24 -10.6935 2.00000
25 -10.6329 2.00000
26 -10.4997 2.00000
27 -10.4683 2.00000
28 -10.4479 2.00000
29 -10.4179 2.00000
30 -10.3255 2.00000
31 -9.9366 2.00000
32 -9.7943 2.00000
33 -9.6820 2.00000
34 -9.5365 2.00000
35 -9.5192 2.00000
36 -9.4485 2.00000
37 -9.3639 2.00000
38 -6.3849 1.99653
39 -1.6983 -0.00000
40 -1.4220 -0.00000
41 -0.7734 0.00000
42 0.2654 0.00000
43 1.1991 0.00000
44 1.3304 0.00000
45 1.4726 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6637 2.00000
2 -30.7117 2.00000
3 -30.5271 2.00000
4 -30.0936 2.00000
5 -30.0460 2.00000
6 -29.8100 2.00000
7 -29.6948 2.00000
8 -29.6513 2.00000
9 -29.5086 2.00000
10 -20.0095 2.00000
11 -14.5674 2.00000
12 -14.0119 2.00000
13 -13.8654 2.00000
14 -13.0859 2.00000
15 -12.4947 2.00000
16 -12.3430 2.00000
17 -12.2217 2.00000
18 -12.1435 2.00000
19 -12.0768 2.00000
20 -11.7576 2.00000
21 -11.0140 2.00000
22 -10.9726 2.00000
23 -10.9187 2.00000
24 -10.6949 2.00000
25 -10.6340 2.00000
26 -10.5009 2.00000
27 -10.4696 2.00000
28 -10.4493 2.00000
29 -10.4193 2.00000
30 -10.3270 2.00000
31 -9.9382 2.00000
32 -9.7960 2.00000
33 -9.6836 2.00000
34 -9.5382 2.00000
35 -9.5205 2.00000
36 -9.4502 2.00000
37 -9.3655 2.00000
38 -6.3867 2.00061
39 -1.7013 -0.00000
40 -1.4370 -0.00000
41 -0.7167 0.00000
42 0.2934 0.00000
43 0.7578 0.00000
44 1.4692 0.00000
45 1.5109 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6637 2.00000
2 -30.7116 2.00000
3 -30.5270 2.00000
4 -30.0935 2.00000
5 -30.0456 2.00000
6 -29.8108 2.00000
7 -29.6949 2.00000
8 -29.6514 2.00000
9 -29.5084 2.00000
10 -20.0096 2.00000
11 -14.5671 2.00000
12 -14.0115 2.00000
13 -13.8664 2.00000
14 -13.0871 2.00000
15 -12.5042 2.00000
16 -12.3407 2.00000
17 -12.2019 2.00000
18 -12.1409 2.00000
19 -12.0760 2.00000
20 -11.7715 2.00000
21 -10.9945 2.00000
22 -10.9849 2.00000
23 -10.9165 2.00000
24 -10.6948 2.00000
25 -10.6346 2.00000
26 -10.5054 2.00000
27 -10.4927 2.00000
28 -10.4692 2.00000
29 -10.4020 2.00000
30 -10.3166 2.00000
31 -9.9396 2.00000
32 -9.7879 2.00000
33 -9.6679 2.00000
34 -9.5441 2.00000
35 -9.5222 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
19.891 27.761 0.005 0.001 -0.004 0.010 0.002 -0.008
27.761 38.749 0.007 0.002 -0.006 0.014 0.003 -0.011
0.005 0.007 4.385 -0.000 0.002 8.183 -0.001 0.004
0.001 0.002 -0.000 4.387 0.001 -0.001 8.187 0.001
-0.004 -0.006 0.002 0.001 4.386 0.004 0.001 8.185
0.010 0.014 8.183 -0.001 0.004 15.279 -0.002 0.007
0.002 0.003 -0.001 8.187 0.001 -0.002 15.288 0.002
-0.008 -0.011 0.004 0.001 8.185 0.007 0.002 15.283
total augmentation occupancy for first ion, spin component: 1
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1.199 -0.834 5.198 -0.339 0.767 -1.675 0.145 -0.347
0.368 -0.249 -0.339 6.434 0.386 0.145 -2.218 -0.161
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0.294 -0.193 -0.347 -0.161 -1.991 0.147 0.064 0.703
------------------------ 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 -423.00252 3414.20065 -1104.90596 243.11177 9.10639 -164.86379
Hartree 1493.43982 5108.59496 903.50922 125.69207 -25.05497 -148.02926
E(xc) -408.61813 -408.81271 -408.80506 0.38838 0.13734 -0.03008
Local -2150.09893 -9625.63680 -885.22529 -342.01598 31.43897 311.17551
n-local -303.91573 -308.01958 -305.27428 2.71673 3.31833 -0.60502
augment 150.08958 153.16623 150.56388 -3.39100 -1.83671 0.20420
Kinetic 1610.16360 1636.62650 1619.55185 -25.92007 -17.29580 1.94707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8636603 -9.8021168 -10.5069962 0.5819026 -0.1864581 -0.2013597
in kB -19.0076876 -15.7047293 -16.8340711 0.9323111 -0.2987389 -0.3226140
external PRESSURE = -17.1821627 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
-----------------------------------------------------------------------------------------------
0.334E+02 -.366E+02 -.131E+02 -.323E+02 0.356E+02 0.129E+02 -.123E+01 0.731E+00 0.198E+00 0.100E-03 -.388E-04 -.125E-03
0.135E+02 0.558E+02 -.226E+02 -.139E+02 -.568E+02 0.229E+02 0.999E+00 0.113E+01 -.304E+00 -.659E-04 -.432E-04 -.138E-03
-.565E+02 0.196E+02 -.188E+03 0.536E+02 -.350E+02 0.223E+03 0.286E+01 0.153E+02 -.347E+02 -.105E-03 0.258E-03 0.483E-03
0.655E+02 -.210E+03 0.342E+03 -.670E+02 0.237E+03 -.385E+03 0.156E+01 -.267E+02 0.432E+02 0.101E-03 0.102E-03 0.124E-04
-.120E+03 -.179E+03 -.332E+03 0.141E+03 0.206E+03 0.370E+03 -.214E+02 -.261E+02 -.385E+02 -.645E-04 -.398E-03 -.360E-03
0.406E+03 -.692E+01 -.106E+03 -.453E+03 -.901E+01 0.117E+03 0.470E+02 0.160E+02 -.114E+02 0.506E-03 0.330E-04 -.417E-04
0.262E+03 -.676E+02 -.271E+03 -.286E+03 0.105E+03 0.293E+03 0.243E+02 -.372E+02 -.224E+02 0.268E-03 -.877E-04 -.393E-03
0.101E+03 0.219E+03 -.230E+03 -.111E+03 -.261E+03 0.256E+03 0.954E+01 0.419E+02 -.255E+02 0.225E-03 0.108E-03 -.235E-03
-.505E+03 -.134E+03 0.969E+02 0.546E+03 0.148E+03 -.110E+03 -.402E+02 -.145E+02 0.130E+02 0.839E-03 0.316E-03 -.419E-04
0.173E+03 0.124E+03 0.367E+03 -.190E+03 -.130E+03 -.415E+03 0.168E+02 0.531E+01 0.473E+02 0.186E-03 -.512E-04 -.415E-04
0.273E+02 0.127E+03 0.413E+03 -.370E+02 -.150E+03 -.446E+03 0.968E+01 0.235E+02 0.332E+02 -.274E-03 -.312E-03 -.338E-03
-.400E+03 0.977E+02 -.605E+02 0.449E+03 -.905E+02 0.614E+02 -.491E+02 -.734E+01 -.871E+00 -.445E-03 -.233E-04 -.191E-03
-----------------------------------------------------------------------------------------------
-.690E+00 0.800E+01 -.324E+01 -.171E-12 0.568E-13 0.178E-12 0.720E+00 -.799E+01 0.322E+01 0.127E-02 -.137E-03 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22998 7.70488 5.26268 -0.105745 -0.216998 -0.025037
3.28191 3.04940 5.44562 0.576973 0.136882 -0.027453
4.33208 6.25997 5.17729 -0.034171 -0.074303 -0.136478
3.18456 8.54121 3.92419 0.045352 0.061351 -0.018227
3.88200 8.51236 6.44948 -0.105359 0.189568 0.075260
1.76838 7.20869 5.61935 0.230580 0.038233 -0.005147
2.51738 4.24324 6.15279 0.001376 -0.075412 0.046867
2.97384 1.72016 6.24072 -0.070542 -0.223015 0.110622
5.55203 6.84466 4.72650 0.092333 0.048492 -0.000278
2.75633 2.87852 3.96414 0.034982 -0.002966 -0.014791
3.90259 5.48614 4.03597 -0.077244 0.234618 0.007125
4.86296 3.27828 5.47398 -0.588535 -0.116450 -0.012462
-----------------------------------------------------------------------------------
total drift: 0.030672 0.007280 -0.019544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4576055310 eV
energy without entropy= -63.4692019465 energy(sigma->0) = -63.46147100
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.944 0.491 2.071
2 0.612 0.951 0.552 2.114
3 1.060 1.839 0.038 2.938
4 1.476 3.746 0.006 5.228
5 1.476 3.748 0.006 5.230
6 1.476 3.743 0.006 5.226
7 1.474 3.752 0.006 5.233
8 1.474 3.754 0.006 5.234
9 1.494 3.644 0.011 5.149
10 1.475 3.751 0.006 5.231
11 1.494 3.644 0.010 5.148
12 1.475 3.744 0.006 5.225
--------------------------------------------------
tot 15.62 37.26 1.14 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): 175.208
User time (sec): 174.464
System time (sec): 0.744
Elapsed time (sec): 175.381
Maximum memory used (kb): 909452.
Average memory used (kb): N/A
Minor page faults: 155124
Major page faults: 0
Voluntary context switches: 2274